# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T11:39:10+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 66 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"2017772","8.224","0.004","8.224","0.004","5.126","0.001","90","","90","","120","","300.2","0.2","300","2","300","2","","","","","","","","4","P 3 2 1","P 3 2""","150","Langatate","","","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0446","0.0427","","","0.1298","0.135","","","","","","1.173","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017773","8.195","0.007","8.195","0.007","5.118","0.001","90","","90","","120","","297.7","0.4","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","Langatate","langtate","","- Ga5.34 La3 O14 Si0.36 Ta0.29 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0472","0.0451","","","0.1304","0.1339","","","","","","1.136","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017774","8.256","0.005","8.256","0.005","5.141","0.002","90","","90","","120","","303.5","0.3","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","langtate","langtate","","- Ga5.48 La3 O14 Ta0.03 Zr0.5 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0284","0.0269","","","0.069","0.0707","","","","","","1.135","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2017775","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.77 N2 O15.88 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","GW5005","Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B.","Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin","Acta Crystallographica Section B","2010","66","5","568","577","10.1107/S0108768110026480","","","0.56","synchrotron","","0.0226","0.0201","","","","0.0168","","","","","","3.5901","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2017776","3.865","0.001","19.424","0.002","10.113","0.001","90","","92.56","0.01","90","","758.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pigment Red 168, alpha-phase","4,10-Dibromo-anthanthrone, alpha-phase","","- C22 H8 Br2 O2 -","- C22 H8 Br2 O2 -","- C44 H16 Br4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.7107","MoKα","","0.0535","0.0435","","","0.1123","0.1181","","","","","","1.036","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017777","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,10-diiodo-anthanthrone","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.0772","0.0417","","","0.0871","0.0988","","","","","","0.978","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017778","3.795","0.001","9.527","0.001","10.662","0.001","105.78","0.01","93.27","0.01","95.26","0.01","368.04","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4,10-Dichloro-anthanthrone","","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","1","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.1495","0.071","","","0.1484","0.1776","","","","","","0.934","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017779","9.697","0.001","12.2426","0.0012","13.9365","0.0014","87.182","0.002","81.257","0.002","82.062","0.002","1618.9","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta-1 (29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C72 H90 N18 -","3","1.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.1391","0.0535","","","0.1138","0.1476","","","","","","1.01","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017780","9.8236","0.0003","9.9337","0.0003","12.1088","0.0004","92.421","0.003","98.77","0.003","107.011","0.003","1112","0.06","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C48 H60 N12 -","2","1","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.0944","0.0434","","","0.1019","0.126","","","","","","0.947","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017781","12.2369","0.0014","12.5634","0.0013","13.0094","0.0014","87.378","0.003","68.153","0.003","79.441","0.003","1824.4","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","'3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C76 H96 N20 O0.68 -","- C76 H96 N20 O0.684 -","- C76 H96 N20 O0.684 -","1","0.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.2135","0.0563","","","0.1069","0.1541","","","","","","0.869","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017782","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","aminomethylphosphonic acid","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","SO5036","Janicki, Rafał; Starynowicz, Przemysław","Charge density distribution in aminomethylphosphonic acid","Acta Crystallographica Section B","2010","66","5","559","567","10.1107/S0108768110026091","","","0.71073","MoKα","","0.0308","0.0217","","","0.0452","0.0463","","","","","","2","","","","has coordinates","201957","2020-10-21","18:00:00",""
"2017783","8.43502","0.00005","13.97075","0.00006","16.67516","0.00007","90","","103.563","0.0005","90","","1910.26","0.017","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H35 Cl P Rh -","- C19 H35 Cl P Rh -","- C76 H140 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.019","0.012","","","","0.011","0.016","","","","","1.298","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017784","10.21309","0.00007","15.82275","0.00008","14.64123","0.00008","90","","97.7784","0.0006","90","","2344.24","0.02","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H41 Cl P Rh -","- C25 H41 Cl P Rh -","- C100 H164 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.028","0.016","","","","0.013","0.02","","","","","1.229","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2104666","10.22887","0.00001","10.22887","0.00001","10.66337","0.00002","90","","90","","120","","966.23","0.002","","","298","","","","","","","","","3","P 3","P 3","143","","","","- Ge9 O33 Pb15 -","- Ge9 O33 Pb15 -","- Ge9 O33 Pb15 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","1.43","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104667","10.13385","0.00003","10.13385","0.00003","10.52045","0.00006","90","","90","","120","","935.651","0.007","","","298","","","","","","","","","5","P 3","P 3","143","","","","- Bi1.5 Ge9 Na1.5 O33 Pb12 -","- Bi1.807 Ge9 Na1.519 O33 Pb11.674 -","- Bi1.807 Ge9 Na1.519 O33 Pb11.674 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","2.35","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104668","10.08745","0.00003","10.08745","0.00003","10.40506","0.00007","90","","90","","120","","916.934","0.007","","","298","","","","","","","","","5","P 3","P 3","143","","","","- Bi3 Ge9 Na3 O33 Pb9 -","- Bi3.007 Ge9 Na3.03 O33 Pb8.933 -","- Bi3.007 Ge9 Na3.03 O33 Pb8.933 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","2.5","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104669","10.0898","0.0001","10.0898","0.0001","13.2506","0.0001","90","","90","","120","","1168.24","0.019","","","298","","","","","","","","","5","P 63/m","-P 6c","176","","","","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","1","0.0833333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","3.4","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104670","5.9672","0.0007","14.4798","0.0017","7.1105","0.0009","90","","90","","90","","614.37","0.13","297","2","297","2","","","","","","","","4","C m c m","-C 2c 2","63","ammonium dioxotetrafluoromolybdate","ammonium dioxotetrafluoromolybdate","","- F4 Mo N2 O2 -","- F4 Mo0.994 N2 O2 -","- F16 Mo3.976 N8 O8 -","4","0.25","BP5027","Udovenko, Anatoly A.; Vasiliev, Alexander D.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of dioxofluoromolybdate, (NH~4~)~2~MoO~2~F~4~","Acta Crystallographica Section B","2010","66","1","34","39","10.1107/S0108768109052987","","","0.71073","MoKα","","0.0268","0.0254","","","0.0762","0.077","","","","","","1.295","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104671","7.1452","0.0004","5.8979","0.0003","14.2737","0.0007","90","","90","","90","","601.52","0.05","223","2","223","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium dioxotetrafluoromolybdate","ammonium dioxotetrafluoromolybdate","","- F4 Mo N2 O2 -","- F4 H8 Mo N2 O2 -","- F16 H32 Mo4 N8 O8 -","4","0.5","BP5027","Udovenko, Anatoly A.; Vasiliev, Alexander D.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of dioxofluoromolybdate, (NH~4~)~2~MoO~2~F~4~","Acta Crystallographica Section B","2010","66","1","34","39","10.1107/S0108768109052987","","","0.71073","MoKα","","0.0248","0.0233","","","0.062","0.0626","","","","","","1.222","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104672","12.207","0.0008","20.1548","0.0014","3.9753","0.0003","90","","90","","90","","978.04","0.12","296","2","293","","","","","","","","","3","Fddd(00\g)ss0","","","","","","- Mn0.729 O1.458 Rb -","- Mn O Rb -","- Mn16 O16 Rb16 -","16","","CK5041","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)","Acta Crystallographica Section B","2010","66","1","27","33","10.1107/S0108768109053312","","","0.71073","MoKα","","0.1608","0.0412","","","0.0428","0.0504","","","","","","1.18","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104673","12.1639","0.0004","20.1013","0.0007","3.9865","0.0002","90","","90","","90","","974.74","0.07","296","2","293","","","","","","","","","3","Fddd(00\g)ss0","","","","","","- Mn0.733 O1.467 Rb -","- Mn O Rb -","- Mn16 O16 Rb16 -","16","","CK5041","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)","Acta Crystallographica Section B","2010","66","1","27","33","10.1107/S0108768109053312","","","0.71073","MoKα","","0.2787","0.0412","","","0.0465","0.0587","","","","","","1.17","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104674","5.059105","0.000005","5.059105","","32.53711","0.00005","90","","90","","120","","721.202","0.0013","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- Li0.94 Ni1.04 O7 Ti2.67 -","- Li0.942667 Ni1.04 O7 Ti2.67307 -","- Li5.656 Ni6.24 O42 Ti16.0384 -","6","0.5","DR5025","Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic","Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction","Acta Crystallographica Section B","2010","66","1","60","68","10.1107/S010876810904631X","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104675","8.36437","0.00006","8.36437","","8.36437","","90","","90","","90","","585.194","0.004","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Li Ni0.5 O4 Ti1.5 -","- Li Ni0.5 O4 Ti1.5 -","- Li8 Ni4 O32 Ti12 -","8","0.0416667","DR5025","Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic","Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction","Acta Crystallographica Section B","2010","66","1","60","68","10.1107/S010876810904631X","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104676","13.58943","0.00006","13.57355","0.00005","13.62296","0.00004","90","","90","","90","","2512.85","0.016","298","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","cesium copper leucite","","","- Cs2 Cu O12 Si5 -","- Cs2 Cu O12 Si5 -","- Cs16 Cu8 O96 Si40 -","8","1","HW5006","Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.","Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>","Acta Crystallographica Section B","2010","66","1","51","59","10.1107/S0108768109054895","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104677","13.6322","0.0004","13.6322","","13.6322","","90","","90","","90","","2533.37","0.07","298","","298","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","cesium copper leucite","","","- Cs8 Cu4 O48 Si20 -","- Cs8 Cu4.00008 O48 Si19.9999 -","- Cs16 Cu8.00016 O96 Si39.9998 -","2","0.0208333","HW5006","Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.","Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>","Acta Crystallographica Section B","2010","66","1","51","59","10.1107/S0108768109054895","powder diffraction","","1.7974","","","","","","","","","","","1.65","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104678","12.3794","0.0009","5.8723","0.0005","17.5615","0.0015","90","","94.873","0.004","90","","1272.03","0.18","258","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","WS5072","Derollez, Patrick; Dudognon, Emeline; Affouard, Frédéric; Danède, Florence; Correia, Natália T.; Descamps, Marc","<i>Ab initio</i> structure determination of phase II of racemic ibuprofen by X-ray powder diffraction","Acta Crystallographica Section B","2010","66","1","76","80","10.1107/S0108768109047363","powder diffraction","","1.54056","X-ray","","","","","","","","","","20.1","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104679","8.7406","0.0003","15.4925","0.0006","24.5352","0.001","90","","91.2","0.001","90","","3321.7","0.2","100","2","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C74 H48 Ag2 F12 N2 P4 S2 -","- C74 H48 Ag2 F12 N2 P4 S2 -","- C148 H96 Ag4 F24 N4 P8 S4 -","2","0.5","ZB5008","Omondi, Bernard; Meijboom, Reinout","Concomitant polymorphic behavior of di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[bis(tri-<i>p</i>-fluorophenylphosphine-κ<i>P</i>)silver(I)]","Acta Crystallographica Section B","2010","66","1","69","75","10.1107/S0108768109048769","","","0.71069","MoKα","","","0.0367","","","","0.0963","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104680","18.5885","0.0015","14.0668","0.0012","38.275","0.003","90","","96.551","0.004","90","","9942.8","1.4","100","2","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C74 H48 Ag2 F12 N2 P4 S2 -","- C74 H48 Ag2 F12 N2 P4 S2 -","- C444 H288 Ag12 F72 N12 P24 S12 -","6","1.5","ZB5008","Omondi, Bernard; Meijboom, Reinout","Concomitant polymorphic behavior of di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[bis(tri-<i>p</i>-fluorophenylphosphine-κ<i>P</i>)silver(I)]","Acta Crystallographica Section B","2010","66","1","69","75","10.1107/S0108768109048769","","","0.71073","MoKα","","","0.026","","","","0.0714","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104681","36.4368","0.001","11.5998","0.0004","45.8014","0.0011","90","","90","","90","","19358.4","1","150","1","150","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C24 H17.2 Fe Na2 O4.6 -","- C24 H17.2 Fe Na2 O4.6 -","- C960 H688 Fe40 Na80 O184 -","40","5","BK5092","Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.","1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]","Acta Crystallographica Section B","2010","66","2","196","205","10.1107/S0108768110004040","","","0.71073","MolybdenumKα","","0.2296","0.0637","","","0.113","0.1576","","","","","","0.942","","","","has coordinates,has Fobs","283803","2023-05-16","08:05:53",""
"2104682","9.1028","0.0003","9.6826","0.0005","25.3805","0.0012","83.683","0.002","82.2","0.003","89.46","0.003","2202.82","0.17","150","1","150","1","","","","","","","","4","P -1","-P 1","2","1,1'-bis-[ethyl(para-benzoate)]ferrocene","1,1'-bis-[ethyl(para-benzoate)]ferrocene","","- C28 H26 Fe O4 -","- C28 H26 Fe O4 -","- C112 H104 Fe4 O16 -","4","2","BK5092","Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.","1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]","Acta Crystallographica Section B","2010","66","2","196","205","10.1107/S0108768110004040","","","0.71073","MolybdenumKα","","0.0963","0.0536","","","0.1197","0.1416","","","","","","1.021","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104683","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","","","293","","","","","","","","","3","C2/m(\a0\g)-1s","","","","","","- Cr2 O7 P2 -","- Cr2.1692 O7.3366 P1.9996 -","- Cr4.3384 O14.6732 P3.9992 -","2","","BP5028","Li, Liang; Schönleber, Andreas; van Smaalen, Sander","Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the maximum entropy method (MEM)","Acta Crystallographica Section B","2010","66","2","130","140","10.1107/S0108768110003393","","","0.71069","MoKα","","0.0484","0.0217","","","0.0396","0.0568","","","","","","1.58","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104684","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","","","","- Cr2 O7 P2 -","- Cr2.1672 O7.336 P2 -","- Cr4.3344 O14.672 P4 -","2","","BP5028","Li, Liang; Schönleber, Andreas; van Smaalen, Sander","Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the maximum entropy method (MEM)","Acta Crystallographica Section B","2010","66","2","130","140","10.1107/S0108768110003393","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104686","12.5576","0.0004","12.5576","0.0004","11.274","0.0007","90","","90","","90","","1777.83","0.14","298","2","298","2","","","","","","","","3","I 41","I 4bw","80","","Bismuth Tungsten Oxide","","- Bi35.66 O66.51 W4.34 -","- Bi35.66 O66.512 W4.34 -","- Bi35.66 O66.512 W4.34 -","1","0.125","BP5029","Sharma, Neeraj; Macquart, Rene B.; Avdeev, Maxim; Christensen, Mogens; McIntyre, Garry J.; Chen, Yu-Sheng; Ling, Chris D.","Re-investigation of the structure and crystal chemistry of the Bi~2~O~3~‒W~2~O~6~ `type (Ib)' solid solution using single-crystal neutron and synchrotron X-ray diffraction","Acta Crystallographica Section B","2010","66","2","165","172","10.1107/S0108768110001874","","neutron","","neutron","","0.276","0.18","","","0.2228","0.2276","","","","","","6.37","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104688","5.8","0.002","5.813","0.002","8.207","0.005","90","","89.966","0.005","90","","276.7","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca O6 Sr2 W -","- Ca O6 Sr2 W -","- Ca2 O12 Sr4 W2 -","2","0.5","CK5040","Madariaga, G.; Faik, A.; Breczewski, T.; Igartua, J. M.","Crystal growth and twinned crystal structure of Sr~2~CaWO~6~","Acta Crystallographica Section B","2010","66","2","109","116","10.1107/S0108768110002041","","","0.71069","MoKα","","0.0681","0.042","","","0.124","0.1339","","","","","","1.04","","","","has coordinates,has Fobs","223448","2020-10-21","18:00:00",""
"2104689","15.3658","0.0002","5.72177","0.00005","10.9987","0.0001","90","","135.237","0.0007","90","","680.936","0.015","293","","293","","101","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- B2 Ga4 O9 -","- B2 Ga4 O9 -","- B8 Ga16 O36 -","4","0.5","KD5038","Cong, Rihong; Yang, Tao; Li, Kuo; Li, Hongmei; You, Liping; Liao, Fuhui; Wang, Yingxia; Lin, Jianhua","Mullite-type Ga~4~B~2~O~9~: structure and order‒disorder phenomenon","Acta Crystallographica Section B","2010","66","2","141","150","10.1107/S0108768110000650","powder diffraction","","1.5406","CuKα","","","","","","","","","","2.0567","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104690","13.131","0.003","8.198","0.003","6.329","0.001","90","","90","","90","","681.3","0.3","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Tetramethylsilane","","","- C4 H12 Si -","- C4 H12 Si -","- C16 H48 Si4 -","4","0.5","OG5040","Wolf, Alexandra K.; Glinnemann, Jürgen; Fink, Lothar; Alig, Edith; Bolte, Michael; Schmidt, Martin U.","Predicted crystal structures of tetramethylsilane and tetramethylgermane and an experimental low-temperature structure of tetramethylsilane","Acta Crystallographica Section B","2010","66","2","229","236","10.1107/S0108768110003423","","","0.71073","MoKα","","0.1393","0.1229","","","0.3357","0.3547","","","","","","1.214","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104691","9.614","0.006","5.227","0.003","21.385","0.013","90","","100.326","0.007","90","","1057.2","1.1","110","2","110","2","101","1","","","","","","4","P 1 21 1","P 2yb","4","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C32 H72 N8 O16 -","8","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.0619","0.0578","","","0.1619","0.1647","","","","","","1.12","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104692","9.646","0.002","5.2145","0.0012","42.885","0.01","90","","100.295","0.003","90","","2122.3","0.8","110","2","110","2","","","","","","","","4","I 1 2 1","I 2y","5","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.05","0.044","","","0.1165","0.1195","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104693","3.2465","0.0009","19.64","0.005","3.0979","0.0008","90","","90","","90","","197.53","0.09","298","","298","","","","","","","","","3","Cmmm(00\g)0s0","","","","","","- Ga0.25 O1.25 Zn0.75 -","- Ga0.5 O2 Zn1.4999 -","- Ga4 O16 Zn11.9992 -","8","","SN5090","Michiue, Yuichi; Kimizuka, Noboru","Superspace description of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2010","66","2","117","129","10.1107/S0108768109053713","","","0.71069","MoKα","","0.1801","0.0439","","","0.0683","0.0988","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104694","3.2494","0.0014","19.722","0.006","3.0513","0.0011","90","","90","","90","","195.54","0.12","298","","298","","","","","","","","","3","Cmcm(00\g)000","","","","","","- Ga0.1818 O1.0909 Zn0.8181 -","- Ga0.2828 O2 Zn1.2271 -","- Ga2.2624 O16 Zn9.8168 -","8","","SN5090","Michiue, Yuichi; Kimizuka, Noboru","Superspace description of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2010","66","2","117","129","10.1107/S0108768109053713","","","0.71069","MoKα","","0.0827","0.034","","","0.0598","0.0677","","","","","","1.35","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104695","22.7681","0.0002","6.9352","0.0001","13.5789","0.0001","90","","92.578","0.001","90","","2141.96","0.04","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Sodium Strontium Silicate Hydrate","BisSodium BisStrontium Octasilicate TetraHydrate","","- H8 Na2 O23 Si8 Sr2 -","- Na2.01 O23 Si8 Sr2 -","- Na8.04 O92 Si32 Sr8 -","4","0.5","WH5008","Cadoni, Marcella; Ferraris, Giovanni","Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework","Acta Crystallographica Section B","2010","66","2","151","157","10.1107/S0108768109050009","","","0.71073","MoKα","","0.0278","0.021","","","0.0752","0.0797","","","","","","0.642","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104696","22.4102","0.0003","7.0292","0.0001","13.314","0.0002","90","","92.538","0.001","90","","2095.24","0.05","293","2","293","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","Sodium Strontium Silicate hydrate","TetraSodium BisStrontium OctaSilicate TetraHydrate","","- H8 Na4 O23 Si8 Sr -","- Na4 O23 Si8 Sr -","- Na16 O92 Si32 Sr4 -","4","1","WH5008","Cadoni, Marcella; Ferraris, Giovanni","Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework","Acta Crystallographica Section B","2010","66","2","151","157","10.1107/S0108768109050009","","","0.71073","MoKα","","0.0573","0.0328","","","0.0637","0.065","","","","","","1.617","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104697","7.4128","0.0001","30.9652","0.0006","7.1756","0.0001","90","","90","","90","","1647.08","0.05","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Potassium Cerium Silicate Hydrate","Trisodium Cerium Phyllo-hexasilicate Dihydrate","","- Ce H4.5 K0.26 Na2.74 O17.25 Si6 -","- Ce K0.252 Na2.748 O17.25 Si6 -","- Ce4 K1.008 Na10.992 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0365","0.0326","","","0.0901","0.0934","","","","","","0.644","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104698","7.4217","0.0002","31.0393","0.0007","7.1962","0.0001","90","","90","","90","","1657.75","0.06","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Potassium Lanthanum Silicate Hydrate","Trisodium Lanthanum Phyllo-hexasilicate Dihydrate","","- H4.5 K0.28 La Na2.72 O17.25 Si6 -","- K0.27 La Na2.73 O17.25 Si6 -","- K1.08 La4 Na10.92 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0778","0.074","","","0.1706","0.1723","","","","","","1.378","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104699","7.4153","0.0003","31.0018","0.0014","7.1532","0.0003","90","","90","","90","","1644.43","0.12","293","2","293","2","","","","","","","","5","C m m 2","C 2 -2","35","Sodium Lanthanum Silicate Hydrate","Trisodium Lanthanum Phyllo-hexasilicate Dihydrate","","- H4.5 La Na3 O17.25 Si6 -","- La Na3 O17.25 Si6 -","- La4 Na12 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0548","0.0528","","","0.1491","0.15","","","","","","1.285","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104700","7.3907","0.0001","30.8726","0.0006","7.1271","0.0001","90","","90","","90","","1626.19","0.04","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Europium Lanthanum Silicate Hydrate","Trisodium Europium Lanthanum Phyllo-hexasilicate Dihydrate","","- Eu0.32 H5.28 La0.68 Na2.74 O17.51 Si6 -","- Eu0.32 La0.68 Na2.7 O17.55 Si6 -","- Eu1.28 La2.72 Na10.8 O70.2 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0587","0.0513","","","0.1324","0.1358","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104701","7.1699","0.0002","13.2151","0.0003","17.3664","0.0005","107.673","0.0015","96.0833","0.0014","103.76","0.0012","1494.34","0.07","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0791","0.0678","","","0.184","0.1986","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104702","7.1247","0.0002","13.1767","0.0004","17.2946","0.0006","107.732","0.0017","96.0184","0.0016","103.566","0.0013","1475.84","0.08","250","2","250","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0723","0.0577","","","0.1604","0.1737","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104703","7.0855","0.0003","13.1506","0.0005","17.251","0.0008","107.936","0.003","95.762","0.002","103.432","0.0015","1461.58","0.11","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0822","0.0568","","","0.1513","0.1701","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104704","6.897","0.0002","13.1061","0.0003","17.5747","0.0005","107.295","0.0016","94.5678","0.0012","105.338","0.0011","1440.99","0.07","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0543","0.0394","","","0.0986","0.1065","","","","","","1.024","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104705","6.8625","0.0002","13.068","0.0003","17.5693","0.0005","107.271","0.0017","94.0866","0.0013","105.75","0.0012","1428.17","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0523","0.0393","","","0.1009","0.1084","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104706","6.8472","0.0002","13.0645","0.0005","17.5942","0.0006","107.211","0.002","93.712","0.002","105.976","0.002","1426.92","0.09","30","2","30","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0333","0.0276","","","0.0691","0.0731","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104707","9.8642","0.0001","11.7922","0.0001","12.8064","0.0002","99.1087","0.0005","112.27","0.0005","92.3805","0.0005","1352.72","0.03","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H40 Al N3 O24 -","- C10 H40 Al N3 O24 -","- C20 H80 Al2 N6 O48 -","2","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.09","0.0446","","","0.1002","0.1172","","","","","","0.989","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104708","18.6039","0.0003","9.3611","0.0001","31.5795","0.0005","90","","99.3468","0.0007","90","","5426.65","0.14","90","0.2","90","0.2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H40 Al N3 O24 -","- C10 H40 Al N3 O24 -","- C80 H320 Al8 N24 O192 -","8","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.08","0.0422","","","0.0995","0.1136","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104709","18.0939","0.0002","9.4487","0.0001","19.0682","0.0003","90","","116.086","0.0006","90","","2927.9","0.07","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H77.44 Cr2 N6 O45.32 -","- C30 H77.472 Cr2 N6 O45.316 -","- C60 H154.944 Cr4 N12 O90.632 -","2","0.5","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.0843","0.0727","","","0.203","0.2146","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104710","7.4649","0.0001","9.5487","0.0001","13.3944","0.0002","73.8388","0.0007","88.0601","0.0007","73.6959","0.0007","879.13","0.02","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H24 N2 O13 Pd -","- C10 H24 N2 O13 Pd -","- C20 H48 N4 O26 Pd2 -","2","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.0263","0.0207","","","0.0489","0.0516","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104711","7.0048","0.0001","9.8871","0.0002","13.844","0.0003","79.8454","0.0009","87.7567","0.0009","70.4587","0.0011","889.21","0.03","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H50 N4 O26 Pd -","- C20 H50 N4 O26 Pd -","- C20 H50 N4 O26 Pd -","1","0.5","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.025","0.0244","","","0.0621","0.0626","","","","","","1.087","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104712","7.4","0.007","16.996","0.013","7.865","0.007","90","","112.717","0.012","90","","912.4","1.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0861","0.0767","","","0.206","0.2155","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104713","7.404","0.006","16.793","0.011","7.751","0.006","90","","112.817","0.01","90","","888.3","1.2","148","2","148","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0635","0.0585","","","0.1425","0.1468","","","","","","1.093","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104714","7.4564","0.001","16.5261","0.0018","7.1282","0.0008","90","","79.754","0.004","90","","864.37","0.18","103","5","103","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0394","0.036","","","0.0955","0.098","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104715","4.08125","0.0001","4.08125","","4.08125","","90","","90","","90","","67.9798","0.0017","298","","298","","0","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104716","4.08028","0.00006","4.08028","","4.08028","","90","","90","","90","","67.9313","0.001","298","","298","","130000","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104717","4.07639","0.00011","4.07639","","4.07639","","90","","90","","90","","67.7372","0.0018","298","","298","","400000","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104718","5.7515","0.0008","5.7515","","14.095","0.004","90","","90","","120","","403.79","0.13","298","","298","","1090000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104719","5.7444","0.0009","5.7444","","14.078","0.004","90","","90","","120","","402.31","0.13","298","","298","","1510000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104720","5.7374","0.0009","5.7374","","14.056","0.004","90","","90","","120","","400.7","0.13","298","","298","","1840000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104721","5.7275","0.0005","5.7275","","14.024","0.003","90","","90","","120","","398.41","0.09","298","","298","","2630000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104722","5.7147","0.0005","5.7147","","13.996","0.002","90","","90","","120","","395.84","0.07","298","","298","","3580000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104723","5.7002","0.0005","5.7002","","13.935","0.002","90","","90","","120","","392.12","0.07","298","","298","","5100000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104724","5.7001","0.0006","5.7001","","13.901","0.002","90","","90","","120","","391.15","0.07","298","","298","","5480000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104725","5.6828","0.0003","5.68276","","13.8439","0.0012","90","","90","","120","","387.18","0.04","298","","298","","7350000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104726","4.08373","0.00009","4.08373","","4.08373","","90","","90","","90","","68.1038","0.0015","298","","298","","0","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104727","4.08121","0.0001","4.08121","","4.08121","","90","","90","","90","","67.9778","0.0017","298","","298","","170000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104728","4.07621","0.00011","4.07621","","4.07621","","90","","90","","90","","67.7282","0.0018","298","","298","","590000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104729","4.07168","0.00005","4.07168","","4.07168","","90","","90","","90","","67.5027","0.0008","298","","298","","980000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104730","4.05291","0.00009","4.05291","","4.05291","","90","","90","","90","","66.5734","0.0015","298","","298","","2750000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104731","5.7209","0.0004","5.7209","","14.016","0.002","90","","90","","120","","397.27","0.06","298","","298","","3520000","","","","","","","5","R -3 c :H","-R 3 2""c","167","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba1.38 O18 Pb4.62 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104732","5.6797","0.0005","5.6797","","13.919","0.003","90","","90","","120","","388.86","0.09","298","","298","","6870000","","","","","","","5","R -3 c :H","-R 3 2""c","167","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba1.38 O18 Pb4.62 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104733","24.814","0.013","18.458","0.005","10.2575","0.0018","90","","90","","90","","4698","3","293","2","293","2","","","","","","","","8","P 21 21 2","P 2 2ab","18","","","","- C24 H86 F7 Ga14 N8 O72 P16 Zn2 -","- C24 H72 F7 Ga16 N8 O72 P16 -","- C48 H144 F14 Ga32 N16 O144 P32 -","2","0.5","HW5009","Helliwell, M.; Helliwell, J. R.; Kaucic, V.; Zabukovec Logar, N.; Teat, S. J.; Warren, J. E.; Dodson, E. J.","Determination of zinc incorporation in the Zn-substituted gallophosphate ZnULM-5 by multiple wavelength anomalous dispersion techniques","Acta Crystallographica Section B","2010","66","3","345","357","10.1107/S0108768110011237","","","0.6787","synchrotron","","0.0368","0.0366","","","0.094","0.0941","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104734","6.89339","0.0002","28.67216","0.00034","6.88524","0.00008","90","","119.967","0.0027","90","","1178.93","0.05","299","","299","","","","","","","","Renison Bell tin mine, Tasmania, Australia","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","nona iron deca sulphide","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","x-ray","0.825218","Synchrotron","","","","","","","","","0.01974","2.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104735","6.89268","0.00016","28.67214","0.00034","6.8852","0.00008","90","","119.956","0.0021","90","","1178.93","0.04","299","","299","","","","","","","","Renison Bell tin mine, Tasmania, Australia","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","nona iron deca sulphide","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","x-ray","0.825218","Synchrotron","","","","","","","","","0.01982","2.891","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104736","4.15706","0.00001","4.15706","0.00001","4.15706","0.00001","90","","90","","90","","71.8388","0.0003","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","Lanthanum Hexaboride","","","- B6 La -","- B6 La -","- B6 La -","1","0.0208333","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02147","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104737","5.43096","0.00006","5.43096","0.00006","5.43096","0.00006","90","","90","","90","","160.188","0.003","","","","","","","","","","","","1","F d -3 m","F 4d 2 3 -1d","227","Silicon","Silicon","Silicon","- Si -","- Si -","- Si8 -","8","","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.06253","","","","","","","","has coordinates","201401","2020-10-21","18:00:00",""
"2104738","6.89967","0.00021","28.66865","0.00055","6.88177","0.00027","90","","120.007","0.0042","90","","1178.79","0.08","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01171","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104739","11.91383","0.00028","6.87079","0.00015","12.91089","0.00034","90","","118.034","0.0018","90","","932.85","0.04","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.0149","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104740","11.938","0.001","6.85191","0.00045","12.94671","0.00098","90","","117.832","0.0053","90","","936.51","0.13","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01191","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104741","5.74339","0.00061","5.66981","0.00053","5.78711","0.00064","90","","112.191","0.012","90","","174.49","0.03","","","","","","","","","","","","3","P -1","-P 1","2","","","Arsenopyrite","- As Fe S -","- As Fe S -","- As4 Fe4 S4 -","4","2","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02067","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104742","5.2888","0.0004","5.2888","0.0004","10.4221","0.0012","90","","90","","90","","291.52","0.05","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","Chalcopyrite","- Cu Fe S2 -","- Cu Fe S2 -","- Cu4 Fe4 S8 -","4","0.25","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01587","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104743","4.7357","0.00016","4.7357","0.00016","3.18732","0.00022","90","","90","","90","","71.482","0.006","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02054","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104744","9.37245","0.00049","9.37245","0.00049","6.88302","0.00063","90","","90","","120","","523.62","0.06","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Fluorapatite","- Ca5 F O12 P3 -","- Ca5 F O12 P3 -","- Ca10 F2 O24 P6 -","2","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01652","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104745","15.9607","0.003","15.9607","0.003","7.19","0.0022","90","","90","","120","","1586.2","0.6","","","","","","","","","","","","9","R 3 m :H","R 3 -2""","160","","","Foitite","- Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6 -","- Al6.8901 B3 Fe1.5999 Li0.2199 Mg0.0501 Mn0.24 Na0.25 O31 Si6 -","- Al20.6703 B9 Fe4.7997 Li0.6597 Mg0.1503 Mn0.72 Na0.75 O93 Si18 -","3","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01414","","","","","","","","has coordinates","208816","2020-10-21","18:00:00",""
"2104746","4.68658","0.00024","4.68658","0.00024","15.3832","0.0012","90","","90","","120","","292.61","0.03","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Siderite","- C Fe O3 -","- C Fe O3 -","- C6 Fe6 O18 -","6","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01728","","","","","","","","has coordinates","209175","2020-10-21","18:00:00",""
"2104747","4.15706","0.00001","4.15706","0.00001","4.15706","0.00001","90","","90","","90","","71.8388","0.0003","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","Lanthanum Hexaboride","","","- B6 La -","- B6 La -","- B6 La -","1","0.0208333","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02146","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104749","6.88904","0.00035","28.66859","0.00055","6.88286","0.00032","90","","119.869","0.003","90","","1178.79","0.09","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01183","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104750","11.91356","0.00028","6.87062","0.00015","12.91102","0.00034","90","","118.034","0.0018","90","","932.82","0.04","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01498","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104751","11.9381","0.0011","6.85202","0.00045","12.9461","0.001","90","","117.831","0.0054","90","","936.5","0.14","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01202","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104752","5.74336","0.00061","5.66981","0.00053","5.78711","0.00063","90","","112.19","0.011","90","","174.49","0.03","","","","","","","","","","","","3","P -1","-P 1","2","","","Arsenopyrite","- As Fe S -","- As Fe S -","- As4 Fe4 S4 -","4","2","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02071","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104754","4.73576","0.00016","4.73576","0.00016","3.18726","0.00022","90","","90","","90","","71.482","0.006","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02045","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104755","9.37243","0.00049","9.37243","0.00049","6.88313","0.00063","90","","90","","120","","523.63","0.06","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Fluorapatite","- Ca5 F O12 P3 -","- Ca5 F O12 P3 -","- Ca10 F2 O24 P6 -","2","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01657","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104756","15.9608","0.003","15.9608","0.003","7.19","0.0022","90","","90","","120","","1586.2","0.6","","","","","","","","","","","","9","R 3 m :H","R 3 -2""","160","","","Foitite","- Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6 -","- Al6.8901 B3 Fe1.5999 Li0.2199 Mg0.0501 Mn0.24 Na0.25 O31 Si6 -","- Al20.6703 B9 Fe4.7997 Li0.6597 Mg0.1503 Mn0.72 Na0.75 O93 Si18 -","3","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01414","","","","","","","","has coordinates","208816","2020-10-21","18:00:00",""
"2104757","4.68653","0.00024","4.68653","0.00024","15.3832","0.0012","90","","90","","120","","292.6","0.03","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Siderite","- C Fe O3 -","- C Fe O3 -","- C6 Fe6 O18 -","6","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01725","","","","","","","","has coordinates","209175","2020-10-21","18:00:00",""
"2104758","10.241","0.0003","11.216","0.0002","10.1672","0.0002","90","","104.594","0.003","90","","1130.16","0.05","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2NA SA double salt","","","- H16 N6 O10 S -","- H16 N6 O10 S -","- H64 N24 O40 S4 -","4","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0578","0.039","","","0.0699","0.0661","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104759","10.3178","0.0002","11.4014","0.0002","10.2567","0.0002","90","","105.956","0.001","90","","1160.09","0.04","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2NA SA double salt","","","- H16 N6 O10 S -","- H16 N6 O10 S -","- H64 N24 O40 S4 -","4","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0559","0.0436","","","0.1391","0.1373","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104760","9.8642","0.0001","5.9636","0.0001","12.3046","0.0002","90","","93.115","0.001","90","","722.763","0.018","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","3NA SA double salt","","","- H20 N8 O13 S -","- H20 N8 O13 S -","- H40 N16 O26 S2 -","2","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0201","0.0195","","","0.0504","0.0504","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104761","9.9566","0.0003","5.9332","0.0002","12.4161","0.0003","90","","92.817","0.002","90","","732.59","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","3NA SA double salt","","","- H20 N8 O13 S -","- H20 N8 O13 S -","- H40 N16 O26 S2 -","2","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0647","0.0449","","","0.097","0.0776","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104762","4.1327","0.0002","4.1327","0.0002","4.1327","0.0002","90","","90","","90","","70.583","0.006","100","1","100","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.00956","0.00887","","","0.00891","0.01003","","","","","","0.8573","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104763","4.1325","0.0002","4.1325","0.0002","4.1325","0.0002","90","","90","","90","","70.573","0.006","165","1","165","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.0096","0.00793","","","0.00837","0.0115","","","","","","1.1108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104764","4.1338","0.0002","4.1338","0.0002","4.1338","0.0002","90","","90","","90","","70.64","0.006","230","1","230","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.1164","0.0103","","","0.0115","0.1397","","","","","","1.0393","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104765","4.1346","0.0002","4.1346","0.0002","4.1346","0.0002","90","","90","","90","","70.681","0.006","298","1","298","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.00771","0.00747","","","0.00755","0.01053","","","","","","0.9796","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104766","9.928","0.0004","19.9226","0.0008","12.01","0.0005","90","","107.924","0.001","90","","2260.18","0.16","90","1","90","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N2 S2 Zn -","- C26 H22 N2 S2 Zn -","- C104 H88 N8 S8 Zn4 -","4","1","PI5004","Scheins, Stephan; Zheng, Shao-Liang; Benedict, Jason B.; Coppens, Philip","Charge-density analysis of the ground state of a photochromic 1,10-phenanthroline zinc(II) bis(thiolate) complex","Acta Crystallographica Section B","2010","66","3","366","372","10.1107/S0108768110009687","","","0.71073","MoKα","","0.026","0.014","","","","0.017","0.019","","","","","0.917","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104767","7.9264","0.0004","8.2922","0.0004","5.8892","0.0003","90","","90","","90","","387.08","0.03","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0228","0.0212","","","0.05","0.0506","","","","","","1.259","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104768","7.848","0.006","8.23","0.005","5.875","0.003","90","","90","","90","","379.5","0.4","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0279","0.0279","","","0.0766","0.0766","","","","","","1.192","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104769","7.7333","0.0017","8.173","0.01","5.8228","0.0012","90","","90","","90","","368","0.5","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0409","0.0409","","","0.1059","0.1059","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104770","7.64","0.002","8.114","0.009","5.794","0.001","90","","90","","90","","359.2","0.4","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0446","0.0426","","","0.1143","0.1168","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104771","7.4596","0.001","8.058","0.002","5.747","0.002","90","0.03","90","0.03","90","0.017","345.45","0.15","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0751","0.0481","","","0.0785","0.0839","","","","","","1.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104772","6.966","0.004","8.155","0.002","11.49","0.01","90","0.07","90","0.08","90","0.04","652.7","0.7","293","2","293","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi8 Ga16 O36 -","4","0.5","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0755","0.0514","","","0.089","0.0974","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104773","6.705","0.001","8.107","0.002","11.393","0.002","90","","90","","90","","619.3","0.2","293","2","293","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi8 Ga16 O36 -","4","0.5","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0534","0.0363","","","0.0594","0.0643","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104774","7.7085","0.0007","7.7158","0.0007","15.9918","0.0014","97.889","0.001","91.533","0.002","118.38","0.001","824.28","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C20 H40 Mn2 N2 O20 -","2","1","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0503","0.0421","","","0.1091","0.1144","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104775","7.902","0.004","13.238","0.007","15.966","0.008","86.226","0.008","80.642","0.008","89.99","0.008","1644.3","1.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C40 H80 Mn4 N4 O40 -","4","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.066","0.0387","","","0.1023","0.117","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104776","7.901","0.004","13.298","0.007","16.832","0.008","109.655","0.007","94.745","0.008","90.033","0.008","1659","1.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C40 H80 Mn4 N4 O40 -","4","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0571","0.0371","","","0.0998","0.1108","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104777","7.8378","0.0005","12.9697","0.0008","31.268","0.002","90","","94.69","0.001","90","","3167.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C80 H160 Mn8 N8 O80 -","8","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0425","0.037","","","0.095","0.0983","","","","","","1.127","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104778","7.5897","0.0006","11.8987","0.001","10.235","0.0008","90","","110.549","0.001","90","","865.49","0.12","100","2","100","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C10 H22 B F4 Mn O8 -","- C10 H22 B F4 Mn O8 -","- C20 H44 B2 F8 Mn2 O16 -","2","0.25","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0544","0.0544","","","0.1331","0.1331","","","","","","1.177","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104779","5.1744","0.0006","9.3697","0.0013","13.919","0.003","90","","90","","90","","674.83","0.19","103","2","103","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","PHS","pyrazinium hydrogensulphate","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","1","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.0232","0.0212","","","0.0572","0.0578","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104780","5.1748","0.0005","9.429","0.0011","13.9135","0.0015","90","","90","","90","","678.88","0.13","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","PHS","pyrazinium hydrogensulphate","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","1","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.0323","0.0272","","","0.0629","0.0645","","","","","","1.029","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104781","5.3552","0.0007","7.4832","0.001","16.506","0.002","86.484","0.012","88.111","0.011","77.487","0.012","644.4","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","2","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.1536","0.0491","","","0.0935","0.1085","","","","","","0.824","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104782","5.7952","0.0006","5.933","0.008","12.362","0.003","90","","90","","90","","425","0.6","293","2","293","2","200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0621","0.0358","","","0.0803","0.0858","","","","","","0.871","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104783","5.7464","0.0005","5.834","0.005","12.26","0.002","90","","90","","90","","411","0.4","293","2","293","2","800000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0581","0.0353","","","0.0743","0.0789","","","","","","0.898","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104784","5.6999","0.0014","5.772","0.007","12.161","0.006","90","","90","","90","","400.1","0.5","293","2","293","2","1500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.1162","0.0442","","","0.0853","0.094","","","","","","0.81","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104785","5.6729","0.0007","5.671","0.002","12.047","0.005","90","","90","","90","","387.6","0.2","293","2","293","2","2200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.077","0.0354","","","0.0781","0.0848","","","","","","0.861","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104786","5.6254","0.0009","5.573","0.003","11.942","0.006","90","","90","","90","","374.4","0.3","293","2","293","2","2900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0866","0.0525","","","0.1075","0.1144","","","","","","0.901","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104787","5.6084","0.0007","5.552","0.002","11.857","0.004","90","","90","","90","","369.2","0.19","293","2","293","2","3500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0855","0.0457","","","0.1011","0.1074","","","","","","0.89","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104788","5.6083","0.0005","5.5139","0.0014","11.815","0.003","90","","90","","90","","365.36","0.14","293","2","293","2","3900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0681","0.0402","","","0.0803","0.0848","","","","","","0.944","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104789","5.5845","0.0005","5.4749","0.0019","11.721","0.003","90","","90","","90","","358.36","0.16","293","2","293","2","4700000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0573","0.0342","","","0.0597","0.0634","","","","","","0.887","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104790","5.5441","0.0004","5.4007","0.0012","11.587","0.002","90","","90","","90","","346.94","0.1","293","2","293","2","5900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0481","0.0312","","","0.0628","0.0655","","","","","","0.935","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104791","5.89406","0.00017","8.38619","0.00023","8.24063","0.00022","90","","90","","90","","407.32","0.02","215","1","","","","","","","","","","5","P m c 21","P 2c -2","26","","","","- C H6 Br3 N Sn -","- C Br3 N Sn -","- C2 Br6 N2 Sn2 -","2","0.5","KD5041","Swainson, Ian; Chi, Lisheng; Her, Jae-Hyuk; Cranswick, Lachlan; Stephens, Peter; Winkler, Björn; Wilson, Daniel J.; Milman, Victor","Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH~3~NH~3~SnBr~3~","Acta Crystallographica Section B","2010","66","4","422","429","10.1107/S0108768110014734","powder diffraction","","0.700136","synchrotron","","","","","","","0.0876","","0.0687","2.011","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104792","8.93178","0.00024","16.1181","0.0004","8.56656","0.00023","90","","90","","90","","1233.27","0.06","300","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Cu O4 P Rb -","- Cu O4 P Rb -","- Cu12 O48 P12 Rb12 -","12","1.5","KD5046","Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.","Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~","Acta Crystallographica Section B","2010","66","4","412","421","10.1107/S0108768110020720","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104793","8.60296","0.00025","9.6593","0.00026","5.05388","0.00015","90","","91.4224","0.0019","90","","419.84","0.02","300","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- Cu O4 P Rb -","- Cu O4 P Rb -","- Cu4 O16 P4 Rb4 -","4","2","KD5046","Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.","Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~","Acta Crystallographica Section B","2010","66","4","412","421","10.1107/S0108768110020720","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104794","8.3222","0.0002","9.5441","0.0002","27.0123","0.0006","90","","90","","90","","2145.53","0.08","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","HEPES","4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid","","- C8 H18 N2 O4 S -","- C8 H18 N2 O4 S -","- C64 H144 N16 O32 S8 -","8","1","PI5006","Śledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D.; Minor, Wladek; Woźniak, Krzysztof","An experimental charge density of HEPES","Acta Crystallographica Section B","2010","66","4","482","492","10.1107/S0108768110023025","","x-ray","0.71073","MoKα","","0.063","0.023","","","","0.048","0.027","","","","","1.171","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104795","9.9548","0.0008","20.3681","0.0016","8.8471","0.0007","90","","96.125","0.002","90","","1783.6","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H25 N4 O4 P -","- C15 H25 N4 O4 P -","- C60 H100 N16 O16 P4 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0843","0.0562","","","0.1147","0.1226","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104796","16.2973","0.0012","11.1318","0.0008","9.4354","0.0007","90","","94.881","0.002","90","","1705.5","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H21 N4 O6 P -","- C15 H21 N4 O6 P -","- C60 H84 N16 O24 P4 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0659","0.0487","","","0.1124","0.126","","","","","","1.046","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104797","8.8631","0.001","33.466","0.004","15.5399","0.0018","90","","93.195","0.003","90","","4602.2","0.9","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C33 H50 La N11 O23 P2 -","- C33 H50 La N11 O23 P2 -","- C132 H200 La4 N44 O92 P8 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0799","0.0554","","","0.1022","0.1118","","","","","","1.007","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104798","8.7152","0.0004","33.5889","0.0014","15.3815","0.0008","90","","92.113","0.004","90","","4499.6","0.4","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C32 H49 Er N11 O23 P2 -","- C30 H44 Er N11 O22 P2 -","- C120 H176 Er4 N44 O88 P8 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0541","0.042","","","0.1054","0.1088","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104799","9.1631","0.0002","9.3224","0.0002","11.4353","0.0003","109.909","0.002","110.445","0.002","96.024","0.002","832.34","0.04","120","","120","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H21 N4 O4 P -","- C15 H20.9988 N4 O4 P -","- C30 H41.9976 N8 O8 P2 -","2","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0398","0.0346","","","0.0945","0.0955","","","","","","3.18","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104800","10.9907","0.0011","13.8123","0.0014","17.224","0.0017","71.469","0.001","88.621","0.002","70.319","0.001","2324.2","0.4","100","2","100","2","","","","","","","","3","P -1","-P 1","2","diethyltroegersbase","2,8-diethyl-1,5-methanodibenzodiazocine","","- C19 H22 N2 -","- C19 H22 N2 -","- C114 H132 N12 -","6","3","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0765","0.0552","","","0.139","0.1559","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104801","7.6347","0.0011","15.454","0.002","15.936","0.002","66.214","0.002","82.257","0.002","85.37","0.002","1704.1","0.4","100","2","100","2","","","","","","","","3","P -1","-P 1","2","isoprpyl Tr\:oger's Base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C84 H104 N8 -","4","2","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0849","0.0534","","","0.1372","0.1594","","","","","","0.989","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104802","14.9437","0.0017","33.259","0.004","10.7536","0.0012","90","","104.713","0.002","90","","5169.4","1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","isopropyl Tr\:oger's base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C252 H312 N24 -","12","3","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.1003","0.0675","","","0.1292","0.1431","","","","","","1.109","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104803","14.985","0.003","11.195","0.002","10.746","0.0018","90","","104.873","0.002","90","","1742.3","0.6","148","2","148","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","isopropyl Tr\:oger's base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C84 H104 N8 -","4","1","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0977","0.0468","","","0.1146","0.135","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104804","15.529","0.004","12.186","0.003","10.764","0.002","90","","110.147","0.006","90","","1912.3","0.8","90","2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","tert-butyltr\:oger's base","2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C23 H30 N2 -","- C23 H30 N2 -","- C92 H120 N8 -","4","1","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0611","0.0458","","","0.1116","0.1214","","","","","","1.139","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104805","28.37","0.002","6.6841","0.0005","21.6271","0.0016","90","","105.94","0.001","90","","3943.4","0.5","100","2","100","2","","","","","","","","3","C 1 2 1","C 2y","5","tert-butyltr\:oger's base","S,S-2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C23 H30 N2 -","- C23 H30 N2 -","- C184 H240 N16 -","8","2","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0775","0.0541","","","0.1068","0.1198","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104806","4.236","","4.236","","101.5087","","90","","90","","120","","1577.41","","92","","92","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ge Sb6 Te10 -","- Ge Sb6 Te10 -","- Ge3 Sb18 Te30 -","3","0.0833333","SO5032","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Fujita, Tomoko; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Structural investigation of GeSb~6~Te~10~ and GeBi~6~Te~10~ intermetallic compounds in the chalcogenide homologous series","Acta Crystallographica Section B","2010","66","4","407","411","10.1107/S0108768110024080","powder diffraction","","0.42354","synchrotron","","0.0403","0.0403","","","0.0351","0.0351","","","4.754","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104807","4.3515","","4.3515","","101.8739","","90","","90","","120","","1670.6","","92","","92","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Bi6 Ge Te10 -","- Bi5.999 Ge1.001 Te10 -","- Bi17.997 Ge3.003 Te30 -","3","0.0833333","SO5032","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Fujita, Tomoko; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Structural investigation of GeSb~6~Te~10~ and GeBi~6~Te~10~ intermetallic compounds in the chalcogenide homologous series","Acta Crystallographica Section B","2010","66","4","407","411","10.1107/S0108768110024080","powder diffraction","","0.42308","synchrotron","","0.0552","0.0552","","","0.0411","0.0411","","","3.795","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104808","17.8301","0.0002","7.4833","0.0001","14.8133","0.0005","90","","90","","90","","1976.51","0.08","295","2","295","2","","","","","","","","5","C m c 21","C 2c -2","36","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C40 H104 Ni4 O60 S8 -","4","0.5","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0253","0.0214","","","0.046","0.0476","","","","","","1.099","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104809","17.7219","0.0005","7.5069","0.0003","14.717","0.0004","90","","90","","90","","1957.9","0.11","210","2","210","2","","","","","","","","5","P b c 21","P 2c -2b","29","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C40 H104 Ni4 O60 S8 -","4","1","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0428","0.0261","","","0.0608","0.069","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104810","17.8198","0.0003","14.8945","0.0001","14.6052","0.0007","90","","90","","90","","3876.5","0.2","110","2","110","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C80 H208 Ni8 O120 S16 -","8","2","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0684","0.0307","","","0.0597","0.0709","","","","","","1.015","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104811","15.7799","0.0017","19.394","0.002","10.5789","0.0011","94.982","0.001","95.188","0.001","89.963","0.002","3212","0.6","100","2","100","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0778","0.0473","","","0.112","0.1288","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104812","15.7799","0.0017","19.394","0.002","10.5789","0.0011","94.982","0.001","95.188","0.001","89.963","0.002","3212","0.6","100","2","100","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1166","0.0534","","","0.1107","0.1381","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104813","15.85","0.004","19.464","0.005","10.596","0.003","95.112","0.011","95.102","0.011","90.084","0.009","3242.9","1.5","145","2","145","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.1679","0.0856","","","0.1903","0.2579","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104814","9.868","0.0007","9.9061","0.0007","9.9285","0.0007","77.626","0.003","60.758","0.003","76.286","0.003","817.15","0.1","128","2","128","2","","","","","","","","2","P -1","-P 1","2","","2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane","","- C36 H58 -","- C36 H58 -","- C36 H58 -","1","0.5","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.2047","0.0772","","","0.1452","0.2279","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104815","9.7668","0.0008","16.5318","0.0014","30.463","0.003","90","","90","","90","","4918.6","0.8","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0773","0.0457","","","0.1053","0.1269","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104816","9.7668","0.0008","16.5318","0.0014","30.463","0.003","90","","90","","90","","4918.6","0.8","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1024","0.0486","","","0.1007","0.1312","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104817","9.7954","0.0007","28.071","0.002","12.519","0.0009","90","","96.349","0.001","90","","3421.2","0.4","100","2","100","2","","","","","","","","2","P 1 21 1","P 2yb","4","","Trans-1-(3, 5-di-t-butylphenyl)-2-(3, 4-benzo-5, 7-di-t-butylphenanthrenyl)-ethylene","","- C42 H50 -","- C42 H50 -","- C168 H200 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1645","0.0662","","","0.1402","0.1862","","","","","","1","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104818","15.8912","0.0015","15.343","0.0014","8.6285","0.0008","90","","92.68","0.002","90","","2101.5","0.3","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0986","0.0482","","","0.1089","0.1355","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104819","15.8912","0.0015","15.343","0.0014","8.6285","0.0008","90","","92.68","0.002","90","","2101.5","0.3","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1378","0.057","","","0.1205","0.1601","","","","","","1.016","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104820","16.495","0.003","17.36","0.003","23.009","0.004","90","","90","","90","","6589","2","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,2"",4,4"",6,6""-hexa-tert-butyl-azobenzene","","- C36 H58 N2 -","- C36 H58 N2 -","- C288 H464 N16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.1428","0.0847","","","0.2108","0.2396","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104821","10.0239","0.0007","10.0397","0.0007","9.9982","0.0007","77.364","0.002","60.735","0.002","76.06","0.003","845.83","0.1","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane","","- C36 H58 -","- C36 H58 -","- C36 H58 -","1","0.5","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1384","0.0848","","","0.2397","0.2981","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104822","9.7674","0.0002","16.534","0.0003","30.4455","0.0005","90","","90","","90","","4916.77","0.16","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0409","0.0383","","","0.0929","0.0948","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104823","9.888","0.0006","16.6917","0.001","30.5802","0.0018","90","","90","","90","","5047.2","0.5","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0906","0.0503","","","0.1335","0.1613","","","","","","1.03","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104824","9.8836","0.0003","16.7096","0.0005","30.5719","0.001","90","","90","","90","","5049","0.3","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0636","0.0494","","","0.1326","0.143","","","","","","1.052","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104825","15.8991","0.0005","15.355","0.0005","8.622","0.0003","90","","92.677","0.002","90","","2102.6","0.12","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0454","0.038","","","0.0971","0.1031","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104826","15.99","0.002","15.712","0.002","8.6656","0.0011","90","","92.544","0.002","90","","2175","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1095","0.0551","","","0.1337","0.16","","","","","","1.013","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104827","15.9882","0.0003","15.7045","0.0003","8.6555","0.0002","90","","92.549","0.001","90","","2171.13","0.08","296","2","296","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.061","0.0457","","","0.125","0.1367","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104828","10.6554","0.0002","10.6554","0.0002","10.6554","0.0002","90","","90","","90","","1209.79","0.04","300","","300","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","potassium acidic niobate hydrate","potassium hydrogen niobate hydroxide hydrate","","- H17.14 K3.52 Nb8 O30.32 -","- H17.136 K3.52 Nb8 O30.32 -","- H34.272 K7.04 Nb16 O60.64 -","2","0.0104167","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","powder diffraction","neutron","1.8265","neutron","","","","","","","","6.17","","1.48","","","","","","","has coordinates","209185","2020-10-21","18:00:00",""
"2104829","10.635","0.004","10.635","0.004","10.635","0.004","90","","90","","90","","1202.9","0.8","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.71 Nb O3.5 -","- K2.84 Nb4 O14 -","- K11.36 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.043","","","","0.06","","","","","","1.825","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104830","10.645","0.004","10.645","0.004","10.645","0.004","90","","90","","90","","1206.2","0.8","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.72 Nb O3.5 -","- K2.88 Nb4 O14 -","- K11.52 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.042","","","","0.058","","","","","","1.763","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104831","10.665","0.008","10.665","0.008","10.665","0.008","90","","90","","90","","1213.1","1.6","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.67 Nb O3.5 -","- K2.68 Nb4 O14 -","- K10.72 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.042","","","","0.046","","","","","","1.948","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104832","11.48059","0.00043","8.00253","0.0003","5.93697","0.00026","90","","112.328","0.0025","90","","504.56","0.04","348","","348","","","","","","","","","4","C 1 2 1","C 2y","5","Magnesium perchlorate dihydrate","","","- Cl2 H8 Mg O12 -","- Cl2 H8 Mg O12 -","- Cl4 H16 Mg2 O24 -","2","0.5","KD5043","Robertson, Kevin; Bish, David","Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method","Acta Crystallographica Section B","2010","66","6","579","584","10.1107/S0108768110039686","powder diffraction","","1.5418","CuKα","","","","","","","","","0.058","15.05","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104833","14.38776","0.00064","5.21861","0.00019","5.43805","0.00025","90","","108.199","0.0021","90","","387.89","0.03","423","","423","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Magnesium perchlorate dihydrate","","","- Cl2 H4 Mg O10 -","- Cl2 H4 Mg O10 -","- Cl4 H8 Mg2 O20 -","2","0.25","KD5043","Robertson, Kevin; Bish, David","Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method","Acta Crystallographica Section B","2010","66","6","579","584","10.1107/S0108768110039686","powder diffraction","","1.5418","CuKα","","","","","","","","","0.036","6.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104834","5.6182","0.0002","26.8034","0.0006","6.951","0.0002","90","","110.693","0.002","90","","979.2","0.05","83","2","83","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2-azidobiphenyl","2-azidobiphenyl","","- C12 H9 N3 -","- C12 H9 N3 -","- C48 H36 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0413","0.0364","","","0.1022","0.1047","","","","","","1.109","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104835","5.6598","0.0002","27.1299","0.0005","6.9417","0.0002","90","","110.83","0.002","90","","996.23","0.05","83","2","83","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2-azidobiphenyl","2-azidobiphenyl","","- C12 H9 N3 -","- C12 H9 N3 -","- C48 H36 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0752","0.0491","","","0.1198","0.1302","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104836","4.7195","0.0002","16.9565","0.0006","12.6172","0.0004","90","","100.623","0.001","90","","992.4","0.06","80","2","80","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-(4-azidophenyl)butylic acid","4-(4-azidophenyl)butylic acid","","- C10 H11 N3 O2 -","- C10 H11 N3 O2 -","- C40 H44 N12 O8 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0642","0.0396","","","0.0947","0.1026","","","","","","0.974","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104837","3.7639","0.0005","6.5389","0.0012","15.141","0.003","80.829","0.006","83.77","0.005","86.189","0.005","365.25","0.11","80","2","80","2","","","","","","","","4","P -1","-P 1","2","3-carboxyphenylazide","3-carboxyphenylazide","","- C7 H5 N3 O2 -","- C7 H5 N3 O2 -","- C14 H10 N6 O4 -","2","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0516","0.0422","","","0.1255","0.1609","","","","","","1.097","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104838","7.1342","0.0002","19.2898","0.0005","25.4147","0.0006","90","","90","","90","","3497.5","0.16","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","4-(acetylamino)phenylazide","4-(acetylamino)phenylazide","","- C8 H8 N4 O -","- C8 H8 N4 O -","- C128 H128 N64 O16 -","16","2","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0535","0.0402","","","0.1051","0.112","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104839","3.7715","0.0001","13.1451","0.0002","8.3333","0.0002","90","","102.138","0.001","90","","403.902","0.016","80","2","80","2","","","","","","","","4","P 1 21 1","P 2yb","4","2,4,6-trichlorophenylazide","2,4,6-trichlorophenylazide","","- C6 H2 Cl3 N3 -","- C6 H2 Cl3 N3 -","- C12 H4 Cl6 N6 -","2","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0235","0.0227","","","0.0543","0.0545","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104840","15.4939","0.0001","29.0284","0.0002","7.3042","0.0001","90","","100.024","0.0003","90","","3235.01","0.05","80","2","80","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,5-dibromophenyl azide","2,5-dibromophenyl azide","","- C6 H3 Br2 N3 -","- C6 H3 Br2 N3 -","- C96 H48 Br32 N48 -","16","4","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.066","0.0408","","","0.0775","0.0839","","","","","","1.057","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104841","3.8918","0.0001","14.69","0.0003","15.6965","0.0004","90","","95.665","0.001","90","","892.99","0.04","80","2","80","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","2,4,6-tribromophenyl azide","2,4,6-tribromophenyl azide","","- C6 H2 Br3 N3 -","- C6 H2 Br3 N3 -","- C24 H8 Br12 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0269","0.0224","","","0.0526","0.0536","","","","","","1.019","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104842","19.9575","0.0007","10.0329","0.0003","9.9849","0.0003","90","","106.64","0.002","90","","1915.57","0.11","88","2","88","2","","","","","","","","4","C 1 c 1","C -2yc","9","Dibenzylammonium 2-azidebenzoate","Dibenzylammonium 2-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0279","0.0268","","","0.073","0.0733","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104843","8.9705","0.0001","14.4208","0.0001","14.8689","0.0002","90","","90","","90","","1923.47","0.04","80","2","80","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0331","0.0297","","","0.0791","0.0806","","","","","","1.166","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104844","10.854","0.002","8.6662","0.0017","21.081","0.004","90","","104.51","0.03","90","","1919.7","0.7","78","2","82","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0419","0.0355","","","0.0968","0.1","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104845","9.1925","0.0005","10.1813","0.0005","11.3543","0.0006","110.816","0.001","103.168","0.002","103.37","0.001","908.51","0.08","82","2","82","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 3-azidebenzoate","Dicyclohexylammonium 3-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0388","0.0343","","","0.0974","0.0999","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104846","8.0615","0.0002","10.3615","0.0002","13.5356","0.0004","72.503","0.001","72.933","0.001","70.506","0.001","992.76","0.04","92","2","92","2","","","","","","","","4","P -1","-P 1","2","N-benzyl-2-phenylethylammonium 4-azidebenzoate","N-benzyl-2-phenylethylammonium 4-azidebenzoate","","- C22 H22 N4 O2 -","- C22 H22 N4 O2 -","- C44 H44 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0723","0.0495","","","0.1365","0.1482","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104847","19.892","0.007","9.966","0.002","10.068","0.002","90","","107.06","0.04","90","","1908.1","1","88","2","88","2","","","","","","","","4","C 1 c 1","C -2yc","9","Dibenzylammonium 2-azidebenzoate","Dibenzylammonium 2-azidebenzoate","","- C21 H20 N4 O2 -","- C21.077 H20.044 N4.011 O2.022 -","- C84.308 H80.176 N16.044 O8.088 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0491","0.046","","","0.1354","0.1387","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104848","8.9378","0.0002","14.5133","0.0003","14.9386","0.0003","90","","90","","90","","1937.79","0.07","80","2","82","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0741","0.0585","","","0.1688","0.1812","","","","","","1.056","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104849","10.908","0.002","8.7884","0.0018","21.24","0.004","90","","104.87","0.03","90","","1968","0.7","82","2","82","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C20.986 H19.992 N3.998 O1.996 -","- C83.944 H79.968 N15.992 O7.984 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0872","0.0671","","","0.1778","0.1919","","","","","","1.061","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104850","9.2356","0.0004","10.2844","0.0005","11.377","0.0006","111.073","0.002","103.254","0.002","103.553","0.002","919.86","0.08","82","2","82","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 3-azidebenzoate","Dicyclohexylammonium 3-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.058","0.0486","","","0.1333","0.141","","","","","","0.902","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104851","5.619","0.0002","10.0392","0.0003","10.7068","0.0002","90","","92.4862","0.0015","90","","603.4","0.03","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0279","0.027","","","0.0686","0.0695","","","","","","1.068","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104852","7.8134","0.0003","6.5487","0.0002","12.1725","0.0004","90","","95.0641","0.0017","90","","620.41","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0364","0.032","","","0.0781","0.0806","","","","","","1.054","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104853","8.0807","0.0007","6.6311","0.0006","12.0895","0.0009","90","","96.428","0.007","90","","643.73","0.09","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71069","MoKα","","0.0511","0.0399","","","0.1012","0.1077","","","","","","1.047","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104854","7.8284","0.0002","7.8284","0.0002","42.8636","0.0009","90","","90","","90","","2626.85","0.11","150","2","150","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C120 H144 N16 O16 -","8","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.057","0.0387","","","0.0827","0.0906","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104855","10.1348","0.0004","10.9014","0.0003","12.1599","0.0004","90","","90","","90","","1343.47","0.08","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C60 H72 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0479","0.0355","","","0.0795","0.0848","","","","","","1.047","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104856","10.149","0.0005","10.939","0.001","12.31","0.001","90","","90","","90","","1366.66","0.18","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C60 H72 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71069","MoKα","","0.047","0.0346","","","0.0946","0.1011","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104857","12.2696","0.0005","6.5575","0.0003","11.496","0.0004","90","","68.163","0.002","90","","858.58","0.06","300","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","aspirin","","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","SO5043","Chan, E. J.; Welberry, T. R.; Heerdegen, A. P.; Goossens, D. J.","Diffuse scattering study of aspirin forms (I) and (II)","Acta Crystallographica Section B","2010","66","6","696","707","10.1107/S0108768110037055","","","0.71073","MoKα","","0.058","0.0429","","","0.1178","0.1291","","","","","","1.094","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104858","8.5364","0.0002","15.0148","0.0003","21.3846","0.0003","90","","90","","90","","2740.91","0.09","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H13 N3 O2 S2 -","- C11 N3 O2 S2 -","- C88 N24 O16 S16 -","8","1","ZB5014","Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu","Structure of <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, ^13^C solid-state NMR and molecular modelling","Acta Crystallographica Section B","2010","66","6","615","621","10.1107/S0108768110039327","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","","2.19","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104859","9.0538","0.0001","9.0538","0.0001","32.4921","0.0004","90","","90","","120","","2306.59","0.05","130","0.1","130","0.1","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- C15 H21 Cl N2 S -","- C15 H21 Cl N2 S -","- C90 H126 Cl6 N12 S6 -","6","1","ZB5015","Plutecka, Agnieszka; Rychlewska, Urszula; Prusinowska, Natalia; Gawroński, Jacek","Solid solution of two diastereomers of [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride","Acta Crystallographica Section B","2010","66","6","678","686","10.1107/S0108768110040760","","","1.54178","CuKα","","0.0282","0.0277","","","0.072","0.0721","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104860","17.3892","0.0016","17.3892","0.0016","6.986","0.0006","90","","90","","120","","1829.4","0.3","293","","293","","","","","","","","","4","X-3(00\g)0","","","","","","- Al12 Bi2 Ca6 O27 -","","","3","","SN5097","Pérez, O.; Malo, S.; Hervieu, M.","The modulated structure of the calcium aluminate Ca~6~(AlO~2~)~12~·Bi~2~O~3~","Acta Crystallographica Section B","2010","66","6","585","593","10.1107/S0108768110035792","","","0.71069","MoKα","","0.0628","0.043","","","0.0451","0.0464","","","","","","2.82","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104861","6.7248","0.0001","8.4605","0.0002","4.7791","0.0001","90","","105.319","0.001","90","","262.247","0.009","","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","","Zinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As4 O14 Zn4 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0922","0.0292","","","0.0381","0.0462","","","","","","0.92","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104862","6.598","0.001","8.523","0.001","4.751","0.001","89.3","0.01","103.359","0.005","88.771","0.003","259.84","0.07","295","","293","","","","","","","","","3","C-1(\a\b\g)0","","","","Dicobalt(II) diarsenate(V)","","- As2 Co2 O7 -","- As2 Co2 O7 -","- As4 Co4 O14 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0334","0.0289","","","0.0338","0.0342","","","","","","1.63","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104863","6.499","","8.4276","","4.7223","","89.19","0.07","103.28","0.05","89.46","0.03","251.68","0.05","295","","295","","","","","","","","","3","C1(\a\b\g)0","","","","Dinickel(II) diarsenate(V)","","- As2 Ni2 O7 -","- As2 Ni2 O7 -","- As4 Ni4 O14 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0271","0.0269","","","0.0316","0.0317","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104864","6.8601","0.0001","8.4366","0.0001","4.809","0.0001","90","","106.564","0.0007","90","","266.775","0.008","240","","240","","","","","","","","","3","C2/m(\a0\g)0s","","","","Zinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As4 O14 Zn4 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0391","0.0234","","","0.0296","0.0323","","","","","","1.24","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104865","8.11","0.0004","10.3363","0.0006","13.6177","0.0007","72.377","0.002","73.542","0.002","70.583","0.001","1004.67","0.09","92","2","92","2","","","","","","","","4","P -1","-P 1","2","N-benzyl-2-phenylethylammonium 4-azidebenzoate","N-benzyl-2-phenylethylammonium 4-azidebenzoate","","- C22 H22 N4 O2 -","- C22.07 H22.04 N4.01 O2.02 -","- C44.14 H44.08 N8.02 O4.04 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.1479","0.0787","","","0.2202","0.2573","","","","","","0.994","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104866","10.4763","0.0005","9.2909","0.0005","26.8857","0.0013","90","","99.468","0.002","90","","2581.3","0.2","88","2","88","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate","(Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate","","- C28 H25 N7 O4 -","- C28 H25 N7 O4 -","- C112 H100 N28 O16 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0443","0.0352","","","0.0971","0.105","","","","","","1.102","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104867","8.9331","0.0003","16.5714","0.0007","25.7127","0.0009","90","","90","","90","","3806.4","0.2","78","2","78","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Dibenzylammonium 4-azidebenzoate","Dibenzylammonium 4-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C168 H160 N32 O16 -","8","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71075","MoKα","","0.0631","0.0541","","","0.1152","0.1211","","","","","","1.114","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104868","9.0015","0.0002","9.3009","0.0002","11.8819","0.0001","107.909","0.001","100.454","0.001","91.613","0.001","927.11","0.03","80","2","80","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 4-azidebenzoate","Dicyclohexylammonium 4-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0427","0.0364","","","0.1057","0.1085","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104869","12.925","0.003","8.273","0.002","23.954","0.005","90","","90","","90","","2561.4","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(Amino-phenyl-methylene)chroman-2,4-dione","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C128 H88 N8 O24 -","8","1","SN5099","Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten","Electron density studies on hydrogen bonding in two chromone derivatives","Acta Crystallographica Section B","2010","66","6","687","695","10.1107/S0108768110040875","","","0.6","synchrotron","","0.029","0.025","","","","0.048","0.037","","","","","2.276","","","","has coordinates,has Fobs","201208","2020-10-21","18:00:00",""
"2104870","9.292","0.002","14.145","0.002","11.012","0.002","90","","110.576","0.003","90","","1355","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-(Methylamino-phenyl-methylene)chroman-2,4-dione","","- C17 H13 N O3 -","- C17 H13 N O3 -","- C68 H52 N4 O12 -","4","1","SN5099","Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten","Electron density studies on hydrogen bonding in two chromone derivatives","Acta Crystallographica Section B","2010","66","6","687","695","10.1107/S0108768110040875","","","0.6","synchrotron","","0.027","0.025","","","","0.053","0.043","","","","","2.985","","","","has coordinates,has disorder,has Fobs","202246","2020-10-21","18:00:00",""
"2104871","6.7454","0.0008","8.7561","0.001","4.8004","0.0007","90","","102.723","0.012","90","","276.57","0.06","295","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Dimanganese(II) diarsenate(V)","","- As2 Mn2 O7 -","- As2 Mn2 O7 -","- As4 Mn4 O14 -","2","0.25","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0388","0.0365","","","0.0446","0.0447","","","","","","3.26","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104872","32.992","0.0016","5.3332","0.0004","8.9775","0.0006","58.472","0.001","149.011","0.001","126.976","0.001","649.64","0.08","295","","295","","","","","","","","","3","P -1","-P 1","2","","Dicobalt(II) diarsenate(V)","","- As2 Co2 O7 -","- As2 Co2 O7 -","- As10 Co10 O35 -","5","2.5","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0334","0.0289","","","0.0338","0.0342","","","","","","1.63","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104873","19.497","0.004","5.297","0.001","8.868","0.002","58.32","0.02","148.78","0.02","127.3","0.02","377.6","0.3","295","","295","","","","","","","","","3","P 1","P 1","1","","Dinickel(II) diarsenate(V)","","- As2 Ni2 O7 -","- As2 Ni2 O7 -","- As6 Ni6 O21 -","3","3","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0271","0.0269","","","0.0316","0.0317","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104874","20.5802","0.0003","8.436","0.0001","9.618","0.0001","90","","106.564","0.0007","90","","1600.53","0.03","240","","240","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","","Dizinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As24 O84 Zn24 -","12","1.5","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0391","0.0234","","","0.0295","0.0322","","","","","","1.23","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104875","8.4202","0.0002","24.7788","0.0004","13.4204","0.0003","90","","91.673","0.0011","90","","2798.87","0.1","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H19 N2 O2.5 -","- C15 H19 N2 O2.5 -","- C120 H152 N16 O20 -","8","4","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.0712","0.0535","","","0.126","0.137","","","","","","1.042","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104876","8.5217","0.0001","25.0552","0.0003","13.4521","0.0002","90","","90","","90","","2872.2","0.06","297","2","297","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C30 H38 N4 O5 -","- C30 H38 N4 O5 -","- C120 H152 N16 O20 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0449","0.0347","","","0.0873","0.0931","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104877","22.1154","0.0007","6.3963","0.0002","29.5771","0.0007","90","","95.266","0.0018","90","","4166.2","0.2","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C180 H216 N24 O24 -","12","6","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.1122","0.0656","","","0.1234","0.1441","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104878","7.4277","0.0002","7.4388","0.0003","13.5369","0.0005","90.176","0.002","79.737","0.002","70.8","0.002","693.52","0.04","150","2","150","2","","","","","","","","4","P 1","P 1","1","","","","- C16 H20 N2 O2 -","- C16 H20 N2 O2 -","- C32 H40 N4 O4 -","2","2","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.041","0.0394","","","0.0994","0.1008","","","","","","1.077","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104879","10.053","0.0003","10.8372","0.0002","13.3352","0.0005","90","","90","","90","","1452.82","0.07","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 N2 O2 -","- C16 H20 N2 O2 -","- C64 H80 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0413","0.0345","","","0.0792","0.0836","","","","","","1.063","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105814","12.1639","0.0004","20.1013","0.0007","2.7181","0.0002","90","","90","","90","","664.6","0.06","","","","","","","","","","","","2","F d d d :1","F 2 2 -1d","70","","Rubidium Manganese Oxide (1/0.733/1.467) (mn O2)-part","","- Mn O2 -","- Mn O2 -","- Mn8 O16 -","8","0.25","","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)","Acta Crystallographica, Section B: Structural Science","2010","66","1","27","33","10.1107/S0108768109053312","","","","","","0.0412","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2105815","12.207","0.0008","20.1548","0.0014","2.7252","0.0002","90","","90","","90","","670.48","0.08","","","","","","","","","","","","2","F d d d :1","F 2 2 -1d","70","","Rubidium Manganese Oxide (1/0.729/1.458) - (mn O2)-part","","- Mn O2 -","- Mn O2 -","- Mn8 O16 -","8","0.25","","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)","Acta Crystallographica, Section B: Structural Science","2010","66","1","27","33","10.1107/S0108768109053312","","","","","","0.0412","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""