# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T11:31:55+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 = 63 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
"2102676","4.9347","0.001","9.4163","0.0019","11.321","0.002","90","","97.39","0.03","90","","521.68","0.18","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.1121","0.0994","","","0.2482","0.2704","","","","","","1.249","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102677","4.8917","0.001","9.3649","0.0019","11.318","0.002","90","","97.24","0.03","90","","514.35","0.18","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.0573","0.0544","","","0.1047","0.1073","","","","","","1.195","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102678","4.8455","0.001","9.3249","0.0019","11.251","0.002","90","","97.52","0.03","90","","503.99","0.17","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.0535","0.0476","","","0.1118","0.1193","","","","","","1.144","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102679","9.646","0.006","7.62","0.004","4.839","0.003","90","","90.14","0.05","90","","355.7","0.4","293","","293","1","","","","","","","datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains","5","P 1 21/a 1","-P 2yab","14","","","Datolite","- B Ca H O5 Si -","- B Ca H O5 Si -","- B4 Ca4 H4 O20 Si4 -","4","1","AV5071","Ivanov, Yury; Belokoneva, Elena","Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data","Acta Crystallographica Section B","2007","63","1","49","55","10.1107/S0108768106041681","","","0.71069","MoKα","","","0.0138","","","","0.0194","","","","","","1.04","","","","has coordinates","282548","2023-04-10","20:38:56",""
"2102680","10.0273","0.0007","13.3313","0.0009","16.8827","0.0012","90","","90","","90","","2256.8","0.3","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H36 Cl Li N2 O10 -","- C18 H36 Cl Li N2 O10 -","- C72 H144 Cl4 Li4 N8 O40 -","4","1","AV5077","Guzei, Ilia A.; Lara C. Spencer","Low-temperature enantiotropic <i>k</i>2 phase transition in the ionic 222-cryptand complex with LiClO~4~","Acta Crystallographica Section B","2007","63","1","93","100","10.1107/S0108768106044831","","","0.71073","Mo-Kα","","0.0273","0.0263","","","0.071","0.0723","","","","","","1.068","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102681","10.0791","0.0005","13.3799","0.0006","17.0272","0.0008","90","","90","","90","","2296.24","0.19","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H36 Cl Li N2 O10 -","- C18 H36 Cl Li N2 O10 -","- C72 H144 Cl4 Li4 N8 O40 -","4","1","AV5077","Guzei, Ilia A.; Lara C. Spencer","Low-temperature enantiotropic <i>k</i>2 phase transition in the ionic 222-cryptand complex with LiClO~4~","Acta Crystallographica Section B","2007","63","1","93","100","10.1107/S0108768106044831","","","0.71073","Mo-Kα","","0.0318","0.0306","","","0.0871","0.089","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102682","15.829","0.002","12.381","0.002","12.391","0.002","90","0.1","74.3","0.1","83.1","0.1","2319.5","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","2,2-aziridinedicarboxamide","2,2-aziridinedicarboxamide","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C64 H112 N48 O32 -","16","8","AV5079","Podsiadło, Marcin; Dziubek, Kamil F.; Katrusiak, Andrzej","Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited","Acta Crystallographica, Section B: Structural Science","2007","63","1","118","123","10.1107/S0108768106045344","","","0.71073","MoKα","","0.0945","0.0945","","","0.2178","0.2178","","","","","","1.211","","","","has coordinates","274691","2022-04-26","14:53:34",""
"2102683","10.2852","0.0003","10.2852","0.0003","22.2862","0.0013","90","","90","","90","","2357.55","0.17","118","2","118","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))nickel","","- C22 H30 N6 Ni S2 -","- C22 H30 N6 Ni S2 -","- C88 H120 N24 Ni4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0373","0.0342","","","0.0771","0.0781","","","","","","1.158","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102684","10.2643","0.0004","10.2643","0.0004","22.3519","0.0013","90","","90","","90","","2354.9","0.19","118","","118","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))copper","","- C22 H30 Cu N6 S2 -","- C22 H30 Cu N6 S2 -","- C88 H120 Cu4 N24 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0242","0.0237","","","0.0699","0.0702","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102685","16.036","0.0016","12.4564","0.0013","12.3311","0.0012","90","","100.952","0.002","90","","2418.3","0.4","118","","118","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Palladium diethylphenylazothioformaide","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))palladium","","- C22 H30 N6 Pd S2 -","- C22 H30 N6 Pd S2 -","- C88 H120 N24 Pd4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0604","0.0486","","","0.1008","0.1051","","","","","","1.128","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102686","15.9317","0.0007","12.53","0.0005","12.3798","0.0005","90","","100.755","0.001","90","","2427.9","0.17","118","","118","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Platinum diethylphenylazothioformaide","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))platinum","","- C22 H30 N6 Pt S2 -","- C22 H30 N6 Pt S2 -","- C88 H120 N24 Pt4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.038","0.0365","","","0.0965","0.0977","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102687","8.24153","0.00004","2.78589","0.00002","5.71687","0.00003","90","","111.97","0.0005","90","","121.727","0.0013","293","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","sodium copper oxide","","- Cu Na1.57664 O2 -","- Cu Na4 O2 -","- Cu2 Na8 O4 -","2","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","0.65046","Synchrotron","","0.0482","0.0468","","","0.0454","0.0455","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102688","8.2417","","2.7859","","5.7167","","90","","111.971","","90","","121.726","","","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","","","- Cu5 Na8 O10 -","- Cu2 Na8 O4 -","- Cu2 Na8 O4 -","1","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","0.70926","X-ray","","0.0418","0.0347","","","0.0332","0.0334","","","","","","2.95","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102689","8.23682","0.00015","2.79269","0.00004","5.71224","0.0001","90","","111.67","0.0009","90","","122.112","0.004","","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","","","- Cu Na1.61689 O2 -","- Cu Na4 O2 -","- Cu2 Na8 O4 -","2","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","1.54059","X-ray","","0.0556","0.0546","","","0.0589","0.0589","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102690","15.156","0.002","17.772","0.004","13.106","0.006","90","","96.67","0.02","90","","3506.2","1.9","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H24 Co I11 S6 -","- C12 H24 Co I11 S6 -","- C48 H96 Co4 I44 S24 -","4","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0417","0.0381","","","0.103","0.108","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102691","9.445","0.0018","9.042","0.002","16.449","0.003","90","","97.83","0.03","90","","1391.7","0.5","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H24 I6 Ni S6 -","- C12 H24 I6 Ni S6 -","- C24 H48 I12 Ni2 S12 -","2","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0353","0.0332","","","0.0852","0.0876","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102692","12.317","0.003","15.602","0.006","18.302","0.007","90","","90","","90","","3517","2","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H24 I10 Ni S6 -","- C12 H24 I10 Ni S6 -","- C48 H96 I40 Ni4 S24 -","4","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0461","0.0382","","","0.0946","0.1","","","","","","1.31","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102693","18.062","0.008","23.602","0.014","11.166","0.005","90","","109.81","0.06","90","","4478","4","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8 H16 I6 Pd S4 -","- C8 H16 I6 Pd S4 -","- C64 H128 I48 Pd8 S32 -","8","1","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.049","0.0404","","","0.0888","0.0931","","","","","","1.23","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102694","9.336","0.004","11.504","0.004","16.431","0.003","85.49","0.03","81.2","0.03","86.93","0.03","1737","1","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H23 I10 N Pd S4 -","- C12 H23 I10 N Pd S4 -","- C24 H46 I20 N2 Pd2 S8 -","2","1","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0415","0.036","","","0.0798","0.0832","","","","","","1.29","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102695","6.0817","0.0012","5.2501","0.0004","8.4646","0.0014","90","","108.207","0.014","90","","256.74","0.07","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","piperazine","","- C4 H10 N2 -","- C4 H10 N2 -","- C8 H20 N4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","1.5418","CuKα","","0.0478","0.0462","","0.1127","0.1109","0.1109","","","","","","1.0373","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102696","6.6521","0.0003","10.4682","0.0008","10.259","0.0004","90","","98.703","0.004","90","","706.17","0.07","294","","294","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","morpholinium iodide","","- C4 H10 I N O -","- C4 H10 I N O -","- C16 H40 I4 N4 O4 -","4","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0204","0.0179","","0.0216","0.0192","0.0192","","","","","","1.1072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102697","36.19","0.006","5.1258","0.0008","8.2222","0.0013","90","","101.773","0.005","90","","1493.2","0.4","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-phenylenediamine.1,8-octanediol (1/1)","","- C14 H26 N2 O2 -","- C14 H26 N2 O2 -","- C56 H104 N8 O8 -","4","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0538","0.0379","","0.0967","0.094","0.094","","","","","","1.0326","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102698","19.453","0.002","5.1589","0.0006","8.18","0.001","90","","98.398","0.003","90","","812.11","0.16","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-phenylenediamine.1,10-decanediol (1/1)","","- C16 H30 N2 O2 -","- C16 H30 N2 O2 -","- C32 H60 N4 O4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0604","0.0351","","0.1039","0.0901","0.0901","","","","","","0.9379","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102699","22.2081","0.0014","5.1843","0.0009","8.217","0.004","90","","96.818","0.003","90","","939.4","0.5","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-phenylenediamine.1,12-dodecanediol (1/1)","","- C18 H34 N2 O2 -","- C18 H34 N2 O2 -","- C36 H68 N4 O4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0792","0.0366","","0.0997","0.0895","0.0895","","","","","","0.96","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102700","15.4577","0.0012","17.5074","0.0012","10.997","0.0007","90","","90","","90","","2976.1","0.4","293","","293","","","","","","","","","4","F d d 2","F 2 -2d","43","","6-amino-1-hexanol","","- C6 H15 N O -","- C6 H15 N O -","- C96 H240 N16 O16 -","16","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0962","0.0853","","0.231","0.2256","0.2256","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102701","5.736","0.0016","10.618","0.003","10.142","0.003","90","","101.197","0.005","90","","605.9","0.3","213","","213","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Morpholinium Chloride","","- C4 H10 Cl N O -","- C4 H10 Cl N O -","- C16 H40 Cl4 N4 O4 -","4","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0557","0.0358","","0.0848","0.083","0.083","","","","","","0.9627","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102702","9.377","0.011","9.377318","","6.888","0.004","90","","90","","120","","524.5","0.7","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102703","9.37834","0.00007","9.37834","0.00007","6.88877","0.00007","90","","90","","120","","524.716","0.01","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102704","9.37834","0.00007","9.37834","0.00007","6.88877","0.00007","90","","90","","120","","524.716","0.01","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102705","9.38","0.03","9.378214","","6.888","0.007","90","","90","","120","","524.7","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102706","9.3801","0.0003","9.3801","0.0003","6.8889","0.0002","90","","90","","120","","524.92","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102707","9.3801","0.0003","9.3801","0.0003","6.8889","0.0002","90","","90","","120","","524.92","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102708","9.437","0.015","9.436671","","6.909","0.004","90","","90","","120","","532.8","0.9","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102709","9.4379","0.0002","9.4379","0.0002","6.90967","0.00017","90","","90","","120","","533.02","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102710","9.4379","0.0002","9.4379","0.0002","6.90968","0.00017","90","","90","","120","","533.02","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102711","9.472","0.016","9.472342","","6.922","0.005","90","","90","","120","","537.9","1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102712","9.4733","0.0002","9.4733","0.0002","6.92272","0.00017","90","","90","","120","","538.04","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102713","9.4733","0.0002","9.4733","0.0002","6.92276","0.00017","90","","90","","120","","538.04","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102714","9.51","0.02","9.509835","","6.937","0.006","90","","90","","120","","543.3","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102715","9.5103","0.0002","9.5103","0.0002","6.93674","0.00018","90","","90","","120","","543.35","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102716","9.5103","0.0002","9.5103","0.0002","6.93677","0.00018","90","","90","","120","","543.35","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102717","9.57","0.02","9.565158","","6.947","0.006","90","","90","","120","","550.5","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102718","9.56534","0.00019","9.56534","0.00019","6.94712","0.00016","90","","90","","120","","550.47","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102719","9.5654","0.0002","9.5654","0.0002","6.94713","0.00016","90","","90","","120","","550.48","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102720","9.58","0.03","9.581942","","6.963","0.008","90","","90","","120","","554","2","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102721","9.582","0.0003","9.582","0.0003","6.9628","0.0002","90","","90","","120","","553.64","0.04","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102722","9.5821","0.0003","9.5821","0.0003","6.9628","0.0002","90","","90","","120","","553.65","0.04","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102723","9.6","0.03","9.598996","","6.969","0.01","90","","90","","120","","556.2","1.9","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102724","9.6029","0.0005","9.6029","0.0005","6.9712","0.0004","90","","90","","120","","556.73","0.06","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102725","9.6029","0.0005","9.6029","0.0005","6.9713","0.0004","90","","90","","120","","556.74","0.07","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102726","9.65","0.05","9.646212","","6.981","0.014","90","","90","","120","","563","4","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102727","9.6454","0.0007","9.6454","0.0007","6.9855","0.0006","90","","90","","120","","562.81","0.1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102728","9.6452","0.0007","9.6452","0.0007","6.9855","0.0006","90","","90","","120","","562.8","0.1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102729","9.68","0.04","9.680008","","6.999","0.012","90","","90","","120","","568","3","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102730","9.6819","0.0005","9.6819","0.0005","7.0015","0.0004","90","","90","","120","","568.39","0.06","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102731","9.6817","0.0005","9.6817","0.0005","7.0014","0.0004","90","","90","","120","","568.36","0.07","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102732","13.818","0.001","5.755","0.001","9.901","0.001","90","","90","","90","","787.35","0.17","293","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cr Li O11 Sr Ti4 -","- Cr0.99 Li O11 Sr Ti4.01 -","- Cr3.96 Li4 O44 Sr4 Ti16.04 -","4","0.5","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.023","","","","0.056","","","","","","1.2","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2102733","13.798","0.002","5.763","0.001","9.89","0.002","90","","90","","90","","786.4","0.2","293","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cr Li O11 Sr Ti4 -","- Cr Li O11 Sr Ti4 -","- Cr4 Li4 O44 Sr4 Ti16 -","4","0.5","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.04","","","","0.073","","","","","","1.18","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2102734","13.875","0.006","11.492","0.003","19.887","0.003","90","","90","","90","","3171","1.7","293","2","","","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- Fe Li O11 Sr Ti4 -","- Fe Li O11 Sr Ti4 -","- Fe16 Li16 O176 Sr16 Ti64 -","16","2","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.053","","","","0.085","","","","","","1.21","","","","has coordinates","204122","2020-10-21","18:00:00",""
"2102735","15.9574","0.001","16.1807","0.001","10.9808","0.0007","90","","92.115","0.003","90","","2833.3","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(mu2-hydroxo)-(2-pyridininphenyl)-C,N)palladium","","- C22 H18 N2 O2 Pd2 -","- C22 H16 N2 O2 Pd2 -","- C132 H96 N12 O12 Pd12 -","6","1.5","RY5007","Perez Perez, Jose; Serrano, Jose Luis; Galiana Garcia, Jose Miguel; Cumbrera, Francisco Luis; Ortiz, Angel L.; Sanchez, G.; Garcia, J.","Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^)palladium(II)] by X-ray powder diffractometry","Acta Crystallographica Section B","2007","63","1","75","80","10.1107/S0108768106044843","","","1.54183","CuKα","","","","","","","","","","2.0435","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102736","3.9274","0.0004","10.5678","0.001","15.199","0.009","90","","96.7","0.02","90","","626.5","0.4","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2-dichlorobenzene ortho-dichlorobenzene","1,2-dichlorobenzene ortho-dichlorobenzene","","- C6 H4 Cl2 -","- C6 H4 Cl2 -","- C24 H16 Cl8 -","4","1","SO5006","Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej","Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers","Acta Crystallographica Section B","2007","63","1","124","131","10.1107/S0108768106046684","","","0.71073","MoKα","","0.2098","0.0309","","","0.0325","0.0372","","","","","","0.632","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102737","3.9163","0.0006","12.532","0.005","25.849","0.005","90","","93.098","0.014","90","","1266.8","0.6","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","1,3-dichlorobenzene meta-dichlorobenzene","1,3-dichlorobenzene meta-dichlorobenzene","","- C6 H4 Cl2 -","- C6 H4 Cl2 -","- C48 H32 Cl16 -","8","2","SO5006","Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej","Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers","Acta Crystallographica Section B","2007","63","1","124","131","10.1107/S0108768106046684","","","0.71073","MoKα","","0.1726","0.1091","","","0.1134","0.1288","","","","","","1.468","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102738","6.2733","0.0004","6.2733","0.0004","5.7472","0.0005","90","","90","","120","","195.88","0.02","293","","293","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","1","0.0833333","SO5007","Malcherek, Thomas; Schlüter, Jochen","Cu~3~MgCl~2~(OH)~6~ and a redetermination of bond valence parameters for the OH—Cl bond","Acta Crystallographica, Section B","2007","63","1","157","160","10.1107/S0108768106053870","","","0.71073","MoKα","","0.0225","0.02","","","0.0819","0.0848","","","","","","1.14","","","","has coordinates","208238","2020-10-21","18:00:00",""
"2102739","12.09","0.002","8.4901","0.0009","4.8626","0.0008","90","","96.13","0.02","90","","496.27","0.13","90","2","90","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0319","","","","0.0578","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102740","12.0881","0.0009","8.4914","0.0005","4.8644","0.0004","90","","96.137","0.009","90","","496.44","0.06","130","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.031","","","","0.0547","","","","","","1.002","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102741","12.0087","0.0009","8.4931","0.0005","4.8657","0.0004","90","","96.139","0.009","90","","493.41","0.06","170","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0306","","","","0.0623","","","","","","0.975","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102742","12.0859","0.0009","8.4947","0.0005","4.8667","0.0004","90","","96.143","0.009","90","","496.78","0.06","200","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0305","","","","0.0551","","","","","","0.969","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102743","12.0858","0.0009","8.4979","0.0005","4.8691","0.0004","90","","96.161","0.009","90","","497.19","0.06","250","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0326","","","","0.0594","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102744","12.0861","0.0012","8.5008","0.0008","4.8704","0.0005","90","","96.167","0.009","90","","497.5","0.09","290","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0257","","","","0.054","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102745","12.088","0.002","8.5019","0.0009","4.8703","0.0008","90","","96.17","0.02","90","","497.63","0.13","298","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0206","","","","0.0484","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102746","12.0876","0.0008","8.5043","0.0007","4.8715","0.0005","90","","96.19","0.02","90","","497.85","0.08","320","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0249","","","","0.0508","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102747","12.0883","0.0008","8.5076","0.0007","4.8727","0.0005","90","","96.18","0.02","90","","498.21","0.08","362","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0269","","","","0.0533","","","","","","0.974","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102748","12.0943","0.0008","8.5142","0.0007","4.8763","0.0005","90","","96.21","0.02","90","","499.18","0.08","445","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0275","","","","0.062","","","","","","0.974","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102749","12.0971","0.0008","8.5205","0.0007","4.8803","0.0005","90","","96.22","0.02","90","","500.07","0.08","528","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0255","","","","0.0544","","","","","","0.975","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102750","12.1011","0.0008","8.529","0.0007","4.8841","0.0005","90","","96.24","0.02","90","","501.1","0.08","611","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0284","","","","0.0621","","","","","","0.994","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102751","12.1039","0.0008","8.5353","0.0007","4.8886","0.0005","90","","96.28","0.02","90","","502.01","0.08","695","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0285","","","","0.0608","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102752","12.1073","0.0008","8.538","0.0007","4.8899","0.0005","90","","96.28","0.02","90","","502.45","0.08","736","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0265","","","","0.0536","","","","","","0.97","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102753","12.1083","0.0008","8.5422","0.0007","4.8916","0.0005","90","","96.295","0.011","90","","502.9","0.07","778","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.032","","","","0.0604","","","","","","0.981","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102754","12.149","0.005","8.577","0.003","4.9048","0.0019","90","","96.25","0.03","90","","508.1","0.3","819","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0391","","","","0.0723","","","","","","0.969","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102755","12.1165","0.0008","8.5535","0.0007","4.8974","0.0005","90","","96.326","0.011","90","","504.47","0.07","903","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0582","","","","0.1359","","","","","","0.965","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102756","4.8443","0.0002","22.7344","0.0016","11.4216","0.0008","90","","97.636","0.004","90","","1246.73","0.13","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, Cc polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0443","0.0337","","","0.0706","0.0753","","","","","","1.062","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102757","6.1515","0.0009","4.7875","0.0005","20.748","0.003","90","","97.54","0.007","90","","605.75","0.14","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, P2~1~ polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C24 H18 Cl2 N8 O6 -","2","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.1772","0.0739","","","0.1357","0.1644","","","","","","0.957","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102758","22.2727","0.0003","8.2207","0.0004","13.5916","0.0007","90","","90","","90","","2488.58","0.18","120","2","120","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, Pbcn polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C96 H72 Cl8 N32 O24 -","8","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0464","0.0323","","","0.0808","0.087","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102759","9.0691","0.0003","19.6472","0.0005","7.4302","0.0003","90","","110.424","0.002","90","","1240.7","0.07","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(2-chloronicotinoyl)-2-(3-nitrophenyl)hydrazine","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0598","0.0383","","","0.087","0.0972","","","","","","1.035","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102760","4.5811","0.0001","24.8913","0.0013","11.2782","0.0006","90","","94.095","0.003","90","","1282.76","0.1","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","1-(2-chloronicotinoyl)-2-(4-nitrophenyl)hydrazine","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0408","0.0357","","","0.0811","0.0838","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102761","22.5541","0.0003","13.7357","0.0002","14.0756","0.0002","90","","98.6174","0.0018","90","","4311.34","0.11","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","EMM-8","aluminophosphate","","- Al O4 P -","- Al O4 P -","- Al32 O128 P32 -","32","4","WS5052","Cao, Guang; Afeworki, Mobae; Kennedy, Gordon J.; Strohmaier, Karl G.; Dorset, Douglas L.","Structure of an aluminophosphate EMM-8: a multi-technique approach","Acta Crystallographica Section B","2007","63","1","56","62","10.1107/S0108768106040109","","","0.8678","synchrotron","","","","","","","","","","1.68","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102762","11.9099","0.0007","3.76253","0.00016","4.1754","0.0002","90","","90","","90","","187.105","0.016","","","","","","","","","","","","3","C m m m","-C 2 2","65","","","","- D0.46 Li2 Si -","- D0.4635 Li2 Si -","- D1.854 Li8 Si4 -","4","0.25","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102763","5.42712","0.00009","5.42712","","5.42712","","90","","90","","90","","159.848","0.003","","","","","","","","","","","","1","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Si -","- Si -","- Si8 -","8","0.0416667","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102764","4.0735","0.001","4.0735","","4.0735","","90","","90","","90","","67.593","0.017","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- D Li -","- D Li -","- D4 Li4 -","4","0.0208333","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102765","8.59576","0.00004","19.77464","0.00011","14.3189","0.00007","90","","90","","90","","2433.9","0.02","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Li12 Si7 -","- Li12 Si7 -","- Li96 Si56 -","8","1","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102766","11.9836","0.0007","7.382","0.0012","21.67","0.002","90","","90","","90","","1917","0.4","190","2","190","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71073","MoKα","","0.062","0.0486","","","0.1364","0.1441","","","","","","1.057","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102767","17.4184","0.0017","5.8649","0.0006","19.44","0.0019","90","","104.981","0.005","90","","1918.4","0.3","190","2","190","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0357","0.0304","","","0.0797","0.0828","","","","","","1.068","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102768","17.9426","0.0018","6.0863","0.0006","18.3206","0.0018","90","","103.701","0.005","90","","1943.8","0.3","190","2","190","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0497","0.0344","","","0.0876","0.0965","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102769","11.3527","0.0011","3.9099","0.0004","21.92","0.002","90","","99.966","0.005","90","","958.3","0.16","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C48 H32 Cl4 F4 -","4","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0469","0.0376","","","0.0923","0.0981","","","","","","1.093","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102770","9.55","0.001","13.1441","0.0013","15.6777","0.0016","90","","96.323","0.005","90","","1956","0.3","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","2","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0662","0.0408","","","0.1005","0.1111","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102771","5.9588","0.0008","11.8583","0.0016","15.647","0.002","79.036","0.002","80.499","0.003","82.506","0.002","1065","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H54 Cl6 O4 -","- C42 H54 Cl6 O4 -","- C42 H54 Cl6 O4 -","1","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.114","0.0477","","","0.081","0.0932","","","","","","0.799","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2102772","18.568","0.004","6.1926","0.0013","19.803","0.004","90","","107.746","0.004","90","","2168.7","0.8","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C50 H62 N2 O4 -","- C50 H62 N2 O4 -","- C100 H124 N4 O8 -","2","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1204","0.0485","","","0.0994","0.116","","","","","","0.768","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102773","8.5371","0.001","8.6632","0.0011","13.2984","0.0016","95.145","0.002","107.409","0.002","98.765","0.002","917.93","0.19","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O4 -","- C40 H52 O4 -","- C40 H52 O4 -","1","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.0768","0.0518","","","0.1469","0.163","","","","","","0.836","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102774","8.5068","0.0009","14.2208","0.0016","15.5262","0.0017","105.87","0.002","95.227","0.002","106.512","0.002","1702.9","0.3","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O2 -","- C40 H52 O2 -","- C80 H104 O4 -","2","1","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1029","0.0496","","","0.0987","0.1116","","","","","","0.838","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102775","8.5919","0.0011","14.3168","0.0018","15.9405","0.0019","105.569","0.002","96.118","0.003","107.024","0.002","1769.2","0.4","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O2 -","- C40 H52 O2 -","- C80 H104 O4 -","2","1","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1186","0.0496","","","0.1187","0.1365","","","","","","0.815","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102776","49.67","0.015","13.181","0.004","6.0588","0.0019","90","","94.425","0.006","90","","3955","2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C40 H62 O5 -","- C40 H56 O2 -","- C160 H224 O8 -","4","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.0812","0.051","","","0.1274","0.1372","","","","","","1.033","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102777","7.6396","0.0012","4.9447","0.0007","9.3596","0.0014","90","","111.427","0.011","90","","329.13","0.09","293","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.023","","","","0.0402","","","","","","1.448","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102778","7.6303","0.0012","4.9405","0.0007","9.3547","0.0014","90","","111.395","0.011","90","","328.35","0.09","250","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0222","","","","0.038","","","","","","1.408","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102779","7.6231","0.0012","4.937","0.0007","9.3528","0.0014","90","","111.386","0.011","90","","327.76","0.09","200","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0216","","","","0.0383","","","","","","1.46","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102780","7.614","0.0012","4.9319","0.0007","9.347","0.0014","90","","111.371","0.011","90","","326.86","0.09","150","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0201","","","","0.0355","","","","","","1.384","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102781","7.6084","0.0013","4.9291","0.0007","9.3464","0.0015","90","","111.371","0.012","90","","326.41","0.09","100","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0206","","","","0.0353","","","","","","1.457","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102782","3.6686","0.0005","22.333","0.003","8.0046","0.0011","90","","99.63","0.003","90","","646.58","0.15","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.0976","0.0541","","0.1317","0.1132","0.1317","","","","","","0.9636","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102783","3.6721","0.0005","22.341","0.003","8.007","0.001","90","","99.602","0.003","90","","647.68","0.15","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1046","0.0509","","0.1228","0.1047","0.1228","","","","","","0.9453","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102784","3.6742","0.0005","22.341","0.003","8.0065","0.001","90","","99.567","0.003","90","","648.08","0.15","110","","110","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1044","0.0508","","0.1226","0.1046","0.1226","","","","","","0.9458","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102785","3.6854","0.0005","22.367","0.003","8.0085","0.0011","90","","99.448","0.003","90","","651.2","0.15","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1132","0.054","","0.1404","0.1162","0.1404","","","","","","0.9797","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102786","13.3229","0.0003","7.0005","0.0001","9.3471","0.0002","90","","90","","90","","871.78","0.03","90","1","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C6 H3 N5 O6 -","- C6 H3 N5 O6 -","- C24 H12 N20 O24 -","4","1","BS5038","Chen, Yu-Sheng; Stash, Adam I.; Pinkerton, A. Alan","Chemical bonding and intermolecular interactions in energetic materials: 1,3,4-trinitro-7,8-diazapentalene","Acta Crystallographica, Section B: Structural Science","2007","63","2","309","318","10.1107/S010876810700242X","","","0.56083","AgKα","","","0.0256","","","","0.0229","","","","","","1.4356","","","","has coordinates,has Fobs","208984","2020-10-21","18:00:00",""
"2102787","7.6889","0.0003","5.3381","0.0003","5.4763","0.0001","90","","90","","89.921","0.004","224.77","0.016","","","295","","","","","","","","","4","","","","","","","- Ca3.333 Nb2.666 O11.333 Ti0.667 -","","","1","","CK5021","Guevarra, Jonathan; van Smaalen, Sander; Schönleber, Andreas; Lichtenberg, Frank","Superspace description of the crystal structures of Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)","Acta Crystallographica Section B","2007","63","2","183","189","10.1107/S0108768107002340","","","0.71069","MoKα","","0.0583","0.0512","","","0.06","0.0614","","","","","","2.63","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102788","7.6805","0.0003","5.3641","0.0003","5.4653","0.0001","90","","90","","90.036","0.004","225.165","0.016","","","295","","","","","","","","","4","","","","","","","- Ca3.429 Nb2.606 O11.429 Ti0.823 -","","","1","","CK5021","Guevarra, Jonathan; van Smaalen, Sander; Schönleber, Andreas; Lichtenberg, Frank","Superspace description of the crystal structures of Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)","Acta Crystallographica Section B","2007","63","2","183","189","10.1107/S0108768107002340","","","0.71069","MoKα","","0.0647","0.0581","","","0.0652","0.0666","","","","","","2.59","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102789","4.21616","0.00013","11.023","0.0004","7.2951","0.0003","90","","90","","90","","339.04","0.02","","","358","","","","","","","","","4","C m c m","-C 2c 2","63","Magnesium chloride hydrate","Magnesium chloride tetrahydrate","","- Cl2 H8 Mg O4 -","- Cl2 Mg O4 -","- Cl4 Mg2 O8 -","2","0.125","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Structures of three dehydration products of bischofite from <i>in situ</i> synchrotron powder diffraction data (MgCl~2~·<i>n</i>H~2~O; <i>n</i> = 1, 2, 4)","Acta Crystallographica Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102790","7.4279","0.0004","8.5736","0.0004","3.65065","0.00016","90","","98.58","0.002","90","","229.89","0.02","","","396","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Magnesium chloride hydrate","Magnesium chloride dihydrate","","- Cl2 H4 Mg O2 -","- Cl2 H4 Mg O2 -","- Cl4 H8 Mg2 O4 -","2","0.25","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102791","8.9171","0.0006","3.63421","0.00018","11.4775","0.0007","90","","90","","90","","371.95","0.04","","","434","","","","","","","","","4","P n m a","-P 2ac 2n","62","Magnesium chloride hydrate","Magnesium chloride monohydrate","","- Cl2 H2 Mg O -","- Cl2 H2 Mg O -","- Cl8 H8 Mg4 O4 -","4","0.5","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102792","3.04245","0.00002","3.04245","0.00002","22.6641426","0.0000007","90","","90","","120","","181.68","0.04","","","298","","","","","","","","","4","R -3 m :H","-R 3 2""","166","Mg-Al Layered Double Hydroxide","","","?","- C0.49974 Al0.99999 Mg2.00001 O9.168 -","- C0.49974 Al0.99999 Mg2.00001 O9.168 -","","","LM5004","Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.","Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach","Acta Crystallographica, Section B: Structural Science","2007","63","2","243","250","10.1107/S010876810700122X","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","288014","2023-12-04","17:32:06",""
"2102793","3.066045","0.000019","3.066045","0.000019","22.5931129","0.0000003","90","","90","","120","","183.93","0.02","","","298","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","?","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","","","LM5004","Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.","Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach","Acta Crystallographica, Section B: Structural Science","2007","63","2","243","250","10.1107/S010876810700122X","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","288014","2023-12-04","17:32:07",""
"2102794","9.6987","0.0003","9.6933","0.0003","7.017","0.0002","90.637","0.003","89.172","0.003","120.136","0.002","570.46","0.04","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Ca5 V3 O12 F -","- Ca10 F2 O24 V6 -","- Ca10 F2 O24 V6 -","","","LM5005","Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S","Triclinic apatites","Acta Crystallographica, Section B","2007","63","2","251","256","10.1107/S0108768106053316","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102795","9.6841","0.0005","9.6906","0.0005","6.9815","0.0003","90.623","0.003","88.869","0.003","120.371","0.003","565.15","0.05","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Svabite","- Ca5 As3 O12 F -","- As6 Ca10 F2 O24 -","- As6 Ca10 F2 O24 -","","","LM5005","Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S","Triclinic apatites","Acta Crystallographica, Section B","2007","63","2","251","256","10.1107/S0108768106053316","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102796","12.124","0.002","14.646","0.003","6.1585","0.0012","90","","97.38","0.03","90","","1084.5","0.4","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C52 H36 Br4 O4 -","4","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.1091","0.0693","","","0.1875","0.228","","","","","","0.999","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102797","12.092","0.002","14.343","0.003","6.1243","0.0012","90","","97.26","0.03","90","","1053.7","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C52 H36 Br4 O4 -","4","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.1088","0.0853","","","0.2491","0.2941","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102798","6.1056","0.001","7.2931","0.0016","12.0999","0.0017","98.197","0.015","98.735","0.013","91.111","0.015","526.64","0.16","100","2","100","2","","","","","","","","4","P -1","-P 1","2","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C26 H18 Br2 O2 -","2","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.0982","0.078","","","0.1883","0.2042","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102799","8.515","0.002","11.69","0.002","7.595","0.002","90","","112.7","0.03","90","","697.4","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","cesium arsenate","cesium arsenate(V)","","- As3 Cs O8 -","- As3 Cs O8 -","- As12 Cs4 O32 -","4","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0225","0.0201","","","0.0526","0.0537","","","","","","1.034","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102800","5.154","0.001","6.967","0.001","7.532","0.002","63.9","0.03","78.61","0.03","84.35","0.03","238.08","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","potassium hydrogen arsenate","","","- As4 H3 K O12 -","- As4 H3 K O12 -","- As4 H3 K O12 -","1","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0328","0.0243","","","0.0531","0.0557","","","","","","1.117","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102801","6.051","0.001","9.727","0.002","9.054","0.002","90","","94.21","0.03","90","","531.46","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","potassium hydrogen arsenate","","","- As2 H K O6 -","- As2 H K O6 -","- As8 H4 K4 O24 -","4","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0191","0.0166","","","0.0419","0.0428","","","","","","1.124","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102802","9.666","0.002","8.553","0.002","9.97","0.002","90","","117.86","0.03","90","","728.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","lithium hydrogen arsenate","","","- As3 H2 Li O9 -","- As3 H2 Li O9 -","- As12 H8 Li4 O36 -","4","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0203","0.0169","","","0.0403","0.0413","","","","","","1.135","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102803","11.456","0.002","9.133","0.002","5.63","0.001","90","","115.56","0.03","90","","531.4","0.2","293","2","293","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","lithium hydrogen arsenate","","","- As4 H6 Li2 O14 -","- As4 H6 Li2 O14 -","- As8 H12 Li4 O28 -","2","0.25","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0198","0.0168","","","0.0396","0.0406","","","","","","1.14","","","","has coordinates","218928","2020-10-21","18:00:00",""
"2102804","5.169","0.001","7.036","0.001","7.766","0.002","63.31","0.03","79.87","0.03","84.38","0.03","248.36","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","rubidium hydrogen arsenate","","","- As4 H3 O12 Rb -","- As4 H3 O12 Rb -","- As4 H3 O12 Rb -","1","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0314","0.028","","","0.0746","0.0771","","","","","","1.044","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102805","7.162","0.001","7.678","0.002","7.88","0.002","110.72","0.03","106.47","0.03","105.43","0.03","354.8","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","silver hydrogen arsenate","","","- Ag As3 H2 O9 -","- Ag As3 H2 O9 -","- Ag2 As6 H4 O18 -","2","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0315","0.0286","","","0.0716","0.0732","","","","","","1.091","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102806","8.242","0.002","8.3027","0.0018","11.785","0.002","90","","90","","90","","806.5","0.3","299","2","299","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Br3 Cs Eu -","- Br3 Cs Eu -","- Br12 Cs4 Eu4 -","4","0.5","WS5050","Ehrenberg, Helmut; Fuess, Hartmut; Hesse, Sabine; Zimmermann, Joerg; von Seggern, Heinz; Knapp, Michael","Structures of CsEuBr~3~ and its degradation product Cs~2~EuBr~5~·10H~2~O","Acta Crystallographica Section B","2007","63","2","201","204","10.1107/S0108768106049032","","","0.71073","MoKα","","0.1482","0.0393","","","0.0788","0.0917","","","","","","0.825","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102807","8.047","0.002","13.998","0.003","19.558","0.002","90","","90","","90","","2203.1","0.8","299","2","299","2","","","","","","","","5","P b c m","-P 2c 2b","57","","","","- Br5 Cs2 Eu H20 O10 -","- Br5 Cs2 Eu H20 O10 -","- Br20 Cs8 Eu4 H80 O40 -","4","0.5","WS5050","Ehrenberg, Helmut; Fuess, Hartmut; Hesse, Sabine; Zimmermann, Joerg; von Seggern, Heinz; Knapp, Michael","Structures of CsEuBr~3~ and its degradation product Cs~2~EuBr~5~·10H~2~O","Acta Crystallographica Section B","2007","63","2","201","204","10.1107/S0108768106049032","","","0.71073","MoKα","","0.1504","0.0542","","","0.0795","0.0978","","","","","","0.928","","","","has coordinates","203508","2020-10-21","18:00:00",""
"2102808","10.6031","","11.5968","","5.5032","","97.879","","103.891","","71.457","","621.434","","300","","300","2","","","","","","","","4","P -1","-P 1","2","","5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione","","- C13 H13 N O4 -","- C13 H13 N O4 -","- C26 H26 N2 O8 -","2","1","AV5081","Ľubomír Smrčok; Vladimír Jorík; Eva Scholtzovaá; Viktor Milata","<i>Ab initio</i> structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data ‒ a combined use of X-ray, molecular and solid-state DFT study","Acta Crystallographica Section B","2007","63","3","477","484","10.1107/S0108768107006568","","","1.78892","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102809","4.934","0.003","9.955","0.006","10.854","0.009","90","","97.44","0.01","90","","528.6","0.6","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Bis(glycinium) oxalate","","","- C6 H12 N2 O8 -","- C6 H12 N2 O8 -","- C12 H24 N4 O16 -","2","0.5","AV5084","Chitra, R.; Choudhury, R. R","Investigation of hydrogen-bond network in bis(glycinium) oxalate using single-crystal neutron diffraction and spectroscopic studies","Acta Crystallographica Section B","2007","63","3","497","504","10.1107/S0108768107016965","","neutron","0.995","neutron","","0.1016","0.0573","","","0.1392","0.1802","","","","","","1.089","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102810","5.4876","0.0016","10.021","0.003","13.868","0.004","109.079","0.005","94.378","0.005","94.538","0.005","714.2","0.4","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","DL-arginine DL-tartaric acid complex","","- C10 H20 N4 O8 -","- C10 H20 N4 O8 -","- C20 H40 N8 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.1123","0.0622","","","0.1124","0.1323","","","","","","1.067","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102811","9.907","0.002","8.7428","0.0018","14.076","0.003","90","","109.412","0.003","90","","1149.9","0.4","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-arginine L-tartaric acid complex","","- C16 H34 N8 O10 -","- C16 H34 N8 O10 -","- C32 H68 N16 O20 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0358","0.0339","","","0.0868","0.0881","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102812","10.087","0.003","23.003","0.008","9.414","0.003","90","","90.82","0.007","90","","2184.1","1.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","DL-lysine DL-tartaric acid monohydrate complex","","- C16 H36 N4 O11 -","- C16 H34 N4 O11 -","- C64 H136 N16 O44 -","4","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0947","0.0706","","","0.1991","0.2181","","","","","","1.101","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102813","5.1849","0.0011","16.667","0.004","7.6701","0.0017","90","","96.366","0.004","90","","658.7","0.3","2983","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-lysine D-hydrogen tartrate","","- C10 H20 N2 O8 -","- C10 H20 N2 O8 -","- C20 H40 N4 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0459","0.0401","","","0.0879","0.0902","","","","","","1.126","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102814","5.1022","0.0011","17.444","0.004","7.547","0.002","90","","97.748","0.004","90","","665.6","0.3","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-lysine L-hydrogen tartrate","","- C10 H20 N2 O8 -","- C10 H20 N2 O8 -","- C20 H40 N4 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0508","0.0482","","","0.1144","0.116","","","","","","1.132","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102815","10.0748","0.0005","6.6473","0.0003","11.2997","0.0006","90","","107.189","0.003","90","","722.94","0.06","289","2","289","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","0.71073","MoKα","","0.0314","0.0249","","","0.0513","0.0536","","","","","","1.168","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102816","10.1127","0.0005","6.6535","0.0004","11.3257","0.0006","90","","107.19","0.004","90","","728","0.08","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","1.36","","","","","","","","","","","1.44","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102817","10.075","0.005","6.6473","0.0003","11.2997","0.0006","90","","107.189","0.003","90","","722.9","0.4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","","","","","","","","","","","","1.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102818","10.1125","0.0006","6.6535","0.0004","11.3255","0.0007","90","","107.191","0.004","90","","727.98","0.09","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102819","8.1711","0.001","10.9972","0.0012","9.4601","0.0011","90","","91.575","0.005","90","","849.76","0.17","150","1","150","1","","","","","","","","5","P 1 2/c 1","-P 2yc","13","Cyclamic acid","N-Cyclohexylsulfamic acid","","- C6 H13 N O3 S -","- C6 H13 N O3 S -","- C24 H52 N4 O12 S4 -","4","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0439","0.0338","","","0.0812","0.0904","","","","","","1.123","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102820","31.083","0.006","6.2718","0.0014","8.5682","0.0017","90","","94.481","0.01","90","","1665.2","0.6","150","1","150","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Sodium cyclamate","Sodium N-cyclohexylsulfamate","","- C6 H12 N Na O3 S -","- C6 H12 N Na O3 S -","- C48 H96 N8 Na8 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0741","0.0533","","","0.1189","0.1296","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102821","33.656","0.008","6.274","0.003","8.572","0.004","90","","93.35","0.01","90","","1807","1.3","150","1","150","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Potassium cyclamate","Potassium N-cyclohexylsulfamate","","- C6 H12 K N O3 S -","- C6 H12 K N O3 S -","- C48 H96 K8 N8 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0535","0.0372","","","0.0828","0.09","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102822","33.6671","0.0019","6.4571","0.0012","8.7572","0.0015","90","","92.961","0.002","90","","1901.2","0.5","150","1","150","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Ammonium cyclamate","Ammonium N-cyclohexylsulfamate","","- C6 H16 N2 O3 S -","- C6 H16 N2 O3 S -","- C48 H128 N16 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0594","0.0415","","","0.0791","0.091","","","","","","1.203","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102823","34.039","0.005","6.451","0.002","8.811","0.002","90","","92.67","0.01","90","","1932.7","0.8","293","1","293","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Rubidium cyclamate","Rubidium N-cyclohexylsulfamate","","- C6 H12 N O3 Rb S -","- C6 H12 N O3 Rb S -","- C48 H96 N8 O24 Rb8 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0275","0.0237","","","0.0581","0.0598","","","","","","1.101","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102824","10.951","0.0011","13.5112","0.0012","14.6202","0.0015","90","","99.425","0.005","90","","2134","0.4","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tetra-n-propylammonium cyclamate","Tetra-n-propylammonium N-cyclohexylsulfamate","","- C18 H40 N2 O3 S -","- C18 H40 N2 O3 S -","- C72 H160 N8 O12 S4 -","4","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0615","0.0414","","","0.1152","0.1314","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102825","4.2021","0.0003","21.0409","0.0013","14.3803","0.0009","90","","96.248","0.001","90","","1263.9","0.14","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(E)-2-bromobenzaldehyde 4-cyanophenylhydrazone","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0288","0.0258","","","0.0598","0.0613","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102826","4.4902","0.0004","19.9376","0.0017","14.3182","0.0012","90","","92.884","0.001","90","","1280.2","0.19","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(E)-4-cyanobenzaldehyde 2-bromophenylhydrazone","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0254","0.0237","","","0.0525","0.0533","","","","","","1.062","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102827","9.6046","0.0006","7.7953","0.0005","17.2756","0.0011","90","","104.316","0.001","90","","1253.27","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-trifluoromethylbenzylidene)-2-methylaniline","","- C15 H12 F3 N -","- C15 H12 F3 N -","- C60 H48 F12 N4 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.035","0.0322","","","0.0821","0.084","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102828","9.7556","0.0006","7.8003","0.0005","16.8794","0.0011","90","","102.647","0.001","90","","1253.3","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methylbenzylidene)-2-trifluoromethylaniline","","- C15 H12 F3 N -","- C15 H12 F3 N -","- C60 H48 F12 N4 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0335","0.0284","","","0.0722","0.0752","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102829","13.4669","0.001","11.7471","0.0009","14.9271","0.0011","90","","90","","90","","2361.4","0.3","173","2","173","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","N-(2-bromobenzylidene)-2-methylaniline","","- C14 H12 Br N -","- C14 H12 Br N -","- C112 H96 Br8 N8 -","8","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0345","0.0273","","","0.06","0.0625","","","","","","1.102","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102830","13.355","0.0012","11.6667","0.0011","14.9529","0.0014","90","","90","","90","","2329.8","0.4","173","2","173","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","N-(2-methylbenzylidene)-2-bromoaniline","","- C14 H12 Br N -","- C14 H12 Br N -","- C112 H96 Br8 N8 -","8","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0345","0.0292","","","0.0653","0.0673","","","","","","1.129","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102831","6.1535","0.0009","7.199","0.001","26.253","0.004","90","","92.285","0.002","90","","1162.1","0.3","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N-(4-methylbenzylidene)-4-cyanoaniline","","- C15 H12 N2 -","- C15 H12 N2 -","- C60 H48 N8 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0467","0.0369","","","0.0884","0.0931","","","","","","1.062","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102832","6.1878","0.0012","7.3785","0.0015","25.895","0.005","90","","94.635","0.003","90","","1178.4","0.4","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N-(4-cyanobenzylidene)-4-methylaniline","","- C15 H12 N2 -","- C15 H12 N2 -","- C60 H48 N8 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0766","0.0649","","","0.1781","0.1861","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102833","19.0356","0.0006","17.4332","0.0006","17.418","0.0006","90","","113.824","0.003","90","","5287.7","0.3","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C56 H62 Cu N4 O14 S2 -","- C56 H62 Cu N4 O14 S2 -","- C224 H248 Cu4 N16 O56 S8 -","4","1","KD5008","Dorokhov, Andrey V.; Chernyshov, Dmitrii Yu.; Burlov, Anatolii S.; Garnovskii, Alexandr D.; Ivanova, Irina S.; Pyatova, Elena N.; Tsivadze, Aslan Yu.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Synchrotron powder diffraction in a systematic study of 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes","Acta Crystallographica Section B","2007","63","3","402","410","10.1107/S0108768107003898","","","0.51966","synchrotron","","","","","","","","","","1.304","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102834","9.2918","0.0003","23.0117","0.0007","15.2798","0.0005","90","","108.063","0.002","90","","3106.11","0.17","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H32 Li N3 O7 S2 -","- C29 H32 Li N3 O7 S2 -","- C116 H128 Li4 N12 O28 S8 -","4","1","KD5008","Dorokhov, Andrey V.; Chernyshov, Dmitrii Yu.; Burlov, Anatolii S.; Garnovskii, Alexandr D.; Ivanova, Irina S.; Pyatova, Elena N.; Tsivadze, Aslan Yu.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Synchrotron powder diffraction in a systematic study of 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes","Acta Crystallographica Section B","2007","63","3","402","410","10.1107/S0108768107003898","","","0.52","synchrotron","","","","","","","","","","1.98","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102835","4.97","0.0002","12.7506","0.0007","15.0499","0.0008","90","","92.293","0.004","90","","952.96","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Guaninium phosphite monohydrate","","","- C5 H10 N5 O5 P -","- C5 H10 N5 O5 P -","- C20 H40 N20 O20 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.0434","0.043","","","0.1047","0.1052","","","","","","1.147","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102836","4.6812","0.0004","24.0561","0.0015","9.5186","0.0007","90","","99.773","0.007","90","","1056.35","0.14","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Guaninium phosphite bihydrate","","","- C5 H12 N5 O6 P -","- C5 H12 N5 O6 P -","- C20 H48 N20 O24 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.0428","0.0399","","","0.0957","0.0975","","","","","","1.166","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102837","4.5414","0.0003","12.5774","0.0006","18.1485","0.0009","90","","93.689","0.005","90","","1034.48","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Guaninium phosphate monohydrate","","","- C5 H10 N5 O6 P -","- C5 H10 N5 O6 P -","- C20 H40 N20 O24 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.043","0.0422","","","0.1061","0.107","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102838","6.762","0.0001","13.8016","0.0003","7.6878","0.0002","90","","124.089","0.001","90","","594.19","0.02","298","","","","","","","","","","Jadar basin, Serbia","6","P 1 21/c 1","-P 2ybc","14","","","Jadarite","- B3 H Li Na O8 Si -","- B3 H Li Na O8 Si -","- B12 H4 Li4 Na4 O32 Si4 -","4","1","LM5008","Whitfield, Pamela S.; Le Page, Yvon; Grice, Joel D.; Stanley, Chris J.; Jones, Gary C.; Rumsey, Michael S.; Blake, Chris; Roberts, Andrew C.; Stirling, John A. R.; Carpenter, Gordon J. C.","LiNaSiB~3~O~7~(OH) – novel structure of the new borosilicate mineral jadarite determined from laboratory powder diffraction data","Acta Crystallographica Section B","2007","63","3","396","401","10.1107/S0108768107010130","","","1.5418","CuKα","","","","","","","","","","1.27","","","","","","","has coordinates","282548","2023-04-10","20:38:56",""
"2102839","3.7191","0.0002","3.7191","0.0002","5.3057","0.0004","90","","90","","90","","73.387","0.008","296","0.1","296","0.1","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102840","3.7286","0.0002","3.7286","0.0002","5.3215","0.0004","90","","90","","90","","73.982","0.008","507","3","507","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102841","3.7386","0.0003","3.7386","0.0003","5.3381","0.0004","90","","90","","90","","74.611","0.01","772","2","772","2","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102842","3.7503","0.0003","3.7503","0.0003","5.3564","0.0005","90","","90","","90","","75.336","0.011","1034","3","1034","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102843","3.764","0.0003","3.764","0.0003","5.3745","0.0005","90","","90","","90","","76.144","0.011","1291","3","1291","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102844","3.7781","0.0004","3.7781","0.0004","5.3833","0.0007","90","","90","","90","","76.841","0.015","1542","2","1542","2","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102845","5.3848","0.0007","5.3848","0.0007","5.3848","0.0007","90","","90","","90","","156.14","0.04","1831","1","1831","1","","","","","","","","3","F m -3 m","-F 4 2 3","225","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce1.9772 Hf0.014 O8 Zr2.0088 -","4","0.0208333","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102846","9.948","0.0002","7.9637","0.0002","4.9826","0.0001","90","","83.13","0.01","90","","391.902","0.017","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","L-ornithine Hydrochloride","","","- C5 H13 Cl N2 O2 -","- C5 H13 Cl N2 O2 -","- C10 H26 Cl2 N4 O4 -","2","1","SN5050","Dittrich, B.; Munshi, P.; Spackman, M. A.","Redetermination, invariom-model and multipole refinement of <small>L</small>-ornithine hydrochloride","Acta Crystallographica Section B","2007","63","3","505","509","10.1107/S0108768107014838","","","0.7107","MoKα","","0.0157","0.0136","","","","0.0089","","","","","","1.7983","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102847","6.0932","0.0005","6.0932","","6.0932","","90","","90","","90","","226.22","0.03","87","","87","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Bi1.6 Ge1.6 Te4 -","- Bi1.588 Ge1.588 Te4 -","- Bi1.588 Ge1.588 Te4 -","1","0.00520833","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.66","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102848","6.1109","0.0009","6.1109","","6.1109","","90","","90","","90","","228.2","0.06","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Bi1.6 Ge1.6 Te4 -","- Bi1.562 Ge1.564 Te4 -","- Bi1.562 Ge1.564 Te4 -","1","0.00520833","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.62","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102849","4.28072","0.00012","4.28072","","17.2651","0.0006","90","","90","","120","","273.99","0.01","87","","87","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- Bi2 Ge2 Te5 -","- Bi2 Ge2.0002 Te5 -","- Bi2 Ge2.0002 Te5 -","1","0.0833333","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.74","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102850","4.3004","0.00013","4.3004","","17.3659","0.0006","90","","90","","120","","278.13","0.02","293","","87","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- Bi2 Ge2 Te5 -","- Bi2 Ge2 Te5 -","- Bi2 Ge2 Te5 -","1","0.0833333","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42206","synchrotron","","","","","","","","","","1.73","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102851","23.2312","0.0013","4.975","0.0004","15.484","0.002","90","","112.53","0.01","90","","1653","0.3","90","2","90","0.2","","","","","","","","3","C 1 2 1","C 2y","5","'cis-2,3-tetralindiol trans-2,3-tetralindiol","cis-1,2,3,4-tetrahydro-2,3-naphthalenediol trans-1,2,3,4-tetrahydro-2,3-naphthalenediol","","- C20 H22 O4 -","- C20 H22 O4 -","- C80 H88 O16 -","4","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","1.54178","CuKα","","0.0816","0.0793","","","0.2273","0.2292","","","","","","1.179","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102852","8.545","0.002","7.588","0.001","19.717","0.004","90","","90","","90","","1278.4","0.4","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","cis-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0621","0.0466","","","0.095","0.1005","","","","","","1.137","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102853","5.8751","0.0002","27.9972","0.0008","5.0132","0.0002","90","","94.528","0.001","90","","822.03","0.05","90","2","90","0.2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","1.54178","CuKα","","0.036","0.036","","","0.0873","0.0873","","","","","","1.12","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102854","5.877","0.001","28.029","0.004","5.015","0.001","90","","94.51","0.01","90","","823.5","0.2","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0456","0.0347","","","0.0673","0.0713","","","","","","1.063","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102855","5.886","0.001","28.108","0.004","5.029","0.001","90","","94.35","0.01","90","","829.6","0.2","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0549","0.0394","","","0.0725","0.078","","","","","","1.062","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102856","8.617","0.001","7.693","0.001","19.695","0.003","90","","90","","90","","1305.6","0.3","299","2","299","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","cis-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0711","0.0404","","","0.0789","0.0875","","","","","","1.053","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102857","8.415","0.001","7.799","0.001","19.295","0.002","90","","90","","90","","1266.3","0.3","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0384","0.0341","","","0.083","0.0859","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102858","8.491","0.001","7.893","0.001","19.331","0.002","90","","90","","90","","1295.6","0.3","299","2","299","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0477","0.0362","","","0.0832","0.0895","","","","","","1.05","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102859","18.321","0.003","10.015","0.002","7.201","0.002","90","","95.28","0.02","90","","1315.7","0.5","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0504","0.0389","","","0.0945","0.1018","","","","","","1.054","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102860","18.578","0.005","10.007","0.003","7.272","0.002","90","","96.32","0.02","90","","1343.7","0.7","299","2","299","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0684","0.0474","","","0.1168","0.1276","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102861","10.183","0.001","10.183","0.001","10.796","0.001","90","","90","","120","","969.49","0.16","173","2","173","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","R,R-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C36 H72 O12 -","6","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0398","0.0331","","","0.0713","0.0755","","","","","","1.082","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102862","10.229","0.001","10.229","0.001","10.909","0.001","90","","90","","120","","988.51","0.16","293","2","293","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","R,R-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C36 H72 O12 -","6","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0383","0.0307","","","0.0762","0.0796","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102863","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.56 Mg0.78 O16 Ti7.22 -","- K1.556 Mg0.776 O16 Ti7.2232 -","- K1.556 Mg0.776 O16 Ti7.2232 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0203","0.0186","","","0.0442","0.0446","","","","","","2.03","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102864","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.55 Mg0.77 O16 Ti7.23 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0192","0.0174","","","0.0418","0.0423","","","","","","1.92","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102865","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.53 Mg0.77 O16 Ti7.23 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0206","0.0189","","","0.0448","0.0452","","","","","","2.05","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102866","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.54 Mg0.77 O16 Ti7.23 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0192","0.0175","","","0.0419","0.0424","","","","","","1.93","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102867","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.51 Ti7.25 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0605","0.022","","","0.0418","0.0505","","","","","","1.18","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102868","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.51 Ti7.25 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0605","0.0219","","","0.0417","0.0504","","","","","","1.19","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102869","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.5 Ti7.25 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0607","0.0223","","","0.0424","0.051","","","","","","1.2","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102870","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.5 Ti7.25 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0607","0.0221","","","0.0421","0.0508","","","","","","1.19","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102871","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.76 O16 Rb1.51 Ti7.24 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0603","0.0219","","","0.0416","0.0503","","","","","","1.18","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102872","6.18123","0.00008","6.18123","","15.99","0.0003","90","","90","","120","","529.089","0.012","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ba4 O9 Sb2 -","- Ba4 O9 Sb2 -","- Ba8 O18 Sb4 -","2","0.0833333","AV5086","Ling, Chris D.; Avdeev, Maxim; Aivazian, Karina","Synthesis, structure, and stability of the high-temperature 6H-type perovskite phase Ba~3~BaSb~2~O~9~","Acta Crystallographica Section B","2007","63","4","584","588","10.1107/S0108768107019441","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102873","11.3467","0.0014","14.1629","0.0018","14.81","0.0019","108.886","0.004","109.437","0.004","92.483","0.004","2092.9","0.5","200","2","200","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@200k","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1121","0.0718","","","0.1866","0.2188","","","","","","1.06","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102874","11.2958","0.0002","14.0716","0.0003","14.72","0.0003","108.756","0.0008","108.628","0.0007","93.0151","0.0007","2067.74","0.07","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.043","0.0397","","","0.1097","0.1129","","","","","","1.068","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102875","11.2954","0.0002","14.0883","0.0003","14.7549","0.0003","108.638","0.0005","108.809","0.0005","92.9259","0.0006","2074.74","0.07","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.0481","0.0421","","","0.1147","0.1194","","","","","","1.09","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102876","11.2902","0.0004","14.1299","0.0006","14.7991","0.0006","108.584","0.0013","109.266","0.0012","92.56","0.0013","2082.65","0.14","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-3h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.0885","0.0561","","","0.1418","0.1573","","","","","","1.173","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102877","11.2988","0.0006","14.1506","0.0008","14.8012","0.0009","108.561","0.0018","109.475","0.0018","92.4244","0.0019","2085.7","0.2","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1167","0.0631","","","0.155","0.1757","","","","","","1.208","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102878","11.3096","0.0012","14.1748","0.0016","14.8116","0.0017","108.57","0.003","109.632","0.004","92.276","0.004","2091.2","0.4","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-12h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1542","0.0707","","","0.1637","0.1938","","","","","","1.199","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102879","6.7739","0.001","10.755","0.002","17.312","0.003","90","","93.8","0.02","90","","1258.5","0.4","110","","110","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 Cl2 N2 Pt -","- C12 H12 Cl2 N2 Pt -","- C48 H48 Cl8 N8 Pt4 -","4","1","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.053","0.037","","","0.079","0.085","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102880","13.162","0.003","9.088","0.002","12.125","0.003","90","","121.11","0.011","90","","1241.8","0.5","105","","105","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Dichloro-(5,5'-dimethyl-2,2'-bipyridyl-N,N')-platimun(II)","","- C12 H12 Cl2 N2 Pt -","- C12 H12 Cl2 N2 Pt -","- C48 H48 Cl8 N8 Pt4 -","4","0.5","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.031","0.026","","","0.055","0.056","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102881","8.1049","0.001","8.7028","0.001","12.005","0.002","73.863","0.005","73.919","0.005","77.132","0.006","771.78","0.18","105","","105","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 Cl2 N3 Pt -","- C14 H15 Cl2 N3 Pt -","- C28 H30 Cl4 N6 Pt2 -","2","1","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.027","0.023","","","0.044","0.045","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102882","7.3395","0.001","10.58","0.002","12.093","0.002","70.602","0.009","87.384","0.012","79.978","0.012","872.1","0.3","110","","110","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H36 B2 F8 N6 Pt -","- C36 H36 B2 F8 N6 Pt -","- C36 H36 B2 F8 N6 Pt -","1","0.5","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.05","0.043","","","0.077","0.082","","","","","","1.059","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102883","27.3197","0.0011","27.3197","0.0011","9.2582","0.0006","90","","90","","120","","5984.2","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 Br2 N O2 S -","- C12 H9 Br2 N O2 S -","- C216 H162 Br36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.1299","0.0864","","","0.1811","0.2064","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102884","28.022","0.0006","28.022","0.0006","9.5386","0.0003","90","","90","","120","","6486.5","0.3","293","2","293","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C13 H9 Br F3 N O2 S -","- C13 H9 Br F3 N O2 S -","- C234 H162 Br18 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0678","0.0401","","","0.1014","0.1118","","","","","","0.986","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102885","28.134","0.004","28.134","0.004","9.024","0.0018","90","","90","","120","","6185.8","1.8","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br I N O2 S -","- C12 H9 Br I N O2 S -","- C216 H162 Br18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0764","0.06","","","0.17","0.1796","","","","","","1.1","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102886","27.045","0.004","27.045","0.004","9.1556","0.001","90","","90","","120","","5799.5","1.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br Cl N O2 S -","- C12 H9 Br Cl N O2 S -","- C216 H162 Br18 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0985","0.0494","","","0.1004","0.1134","","","","","","0.937","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102887","27.3848","0.0015","27.3848","0.0015","9.2241","0.0007","90","","90","","120","","5990.6","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H10 Cl N O2 S -","- C14 H10 Cl N O2 S -","- C252 H180 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0932","0.0716","","","0.1598","0.1756","","","","","","0.928","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102888","27.805","0.003","27.805","0.003","9.4583","0.0012","90","","90","","120","","6332.7","1.3","293","2","293","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C13 H9 Cl F3 N O2 S -","- C13 H9 Cl F3 N O2 S -","- C234 H162 Cl18 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.1283","0.0556","","","0.1171","0.139","","","","","","0.902","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102889","26.4119","0.0008","26.4119","0.0008","9.3936","0.0005","90","","90","","120","","5674.9","0.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl1.8 F0.2 N O2 S -","- C12 H9 Cl1.8 F0.2 N O2 S -","- C216 H162 Cl32.4 F3.6 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0646","0.0481","","","0.118","0.1259","","","","","","1.049","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102890","27.812","0.004","27.812","0.004","9.0055","0.0018","90","","90","","120","","6032.6","1.7","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl I N O2 S -","- C12 H9 Cl I N O2 S -","- C216 H162 Cl18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0336","0.0255","","","0.0559","0.058","","","","","","1.014","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102891","27.0722","0.0008","27.0722","0.0008","9.4838","0.0008","90","","90","","120","","6019.5","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 Br N2 O2 S -","- C13 H9 Br N2 O2 S -","- C234 H162 Br18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0713","0.047","","","0.1041","0.1133","","","","","","1.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102892","27.6017","0.0008","27.6017","0.0008","9.4505","0.0003","90","","90","","120","","6235.3","0.3","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H9 F3 N2 O2 S -","- C14 H9 F3 N2 O2 S -","- C252 H162 F54 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0785","0.0668","","","0.1639","0.1699","","","","","","1.211","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102893","26.8055","0.0015","26.8055","0.0015","9.5489","0.0006","90","","90","","120","","5942","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 Cl N2 O2 S -","- C13 H9 Cl N2 O2 S -","- C234 H162 Cl18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0651","0.0435","","","0.1107","0.1205","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102894","27.4867","0.0007","27.4867","0.0007","9.3972","0.0007","90","","90","","120","","6148.6","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 I N2 O2 S -","- C13 H9 I N2 O2 S -","- C234 H162 I18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0799","0.0488","","","0.1158","0.1292","","","","","","0.939","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102895","26.9964","0.0006","26.9964","0.0006","9.5869","0.0005","90","","90","","120","","6050.9","0.4","120","2","120","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C14 H12 N2 O2 S -","- C14 H12 N2 O2 S -","- C252 H216 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0736","0.0428","","","0.0988","0.1082","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102896","26.5333","0.0004","26.5333","0.0004","9.2014","0.0003","90","","90","","120","","5610.1","0.2","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br F N O2 S -","- C12 H9 Br F N O2 S -","- C216 H162 Br18 F18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0407","0.0313","","","0.0771","0.0808","","","","","","1.026","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102897","27.4403","0.0004","27.4403","0.0004","9.5034","0.0003","90","","90","","120","","6197.1","0.2","293","2","293","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 F4 N O2 S -","- C13 H9 F4 N O2 S -","- C234 H162 F72 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.08","0.0468","","","0.1273","0.1396","","","","","","1.006","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102898","25.9241","0.0008","25.9241","0.0008","9.3533","0.0005","90","","90","","120","","5443.8","0.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl F N O2 S -","- C12 H9 Cl F N O2 S -","- C216 H162 Cl18 F18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0601","0.0559","","","0.1496","0.1541","","","","","","0.997","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102899","24.9922","0.0005","24.9922","0.0005","9.5804","0.0004","90","","90","","120","","5182.3","0.3","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 F2 N O2 S -","- C12 H9 F2 N O2 S -","- C216 H162 F36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0522","0.0395","","","0.0949","0.0992","","","","","","1.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102900","27.3131","0.0005","27.3131","0.0005","9.1331","0.0002","90","","90","","120","","5900.5","0.2","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 F I N O2 S -","- C12 H9 F I N O2 S -","- C216 H162 F18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0355","0.0317","","","0.0819","0.0834","","","","","","1.105","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102901","27.1912","0.001","27.1912","0.001","9.4503","0.0007","90","","90","","120","","6051.1","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 Br N O2 S -","- C13 H12 Br N O2 S -","- C234 H216 Br18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0688","0.0436","","","0.0906","0.0985","","","","","","0.967","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102902","27.7243","0.0007","27.7243","0.0007","9.8101","0.0005","90","","90","","120","","6530.2","0.4","293","2","293","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H12 F3 N O2 S -","- C14 H12 F3 N O2 S -","- C252 H216 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0812","0.0554","","","0.1424","0.1527","","","","","","1.144","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102903","26.7454","0.0004","26.7454","0.0004","9.5265","0.0003","90","","90","","120","","5901.5","0.2","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 Cl N O2 S -","- C13 H12 Cl N O2 S -","- C234 H216 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0593","0.0372","","","0.0944","0.1027","","","","","","1.088","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102904","27.7443","0.0014","27.7443","0.0014","9.3639","0.0009","90","","90","","120","","6242.2","0.7","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 I N O2 S -","- C13 H12 I N O2 S -","- C234 H216 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.068","0.0449","","","0.1081","0.1192","","","","","","1.042","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102905","27.3759","0.0008","27.3759","0.0008","9.9002","0.0004","90","","90","","120","","6425.6","0.4","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 I N O3 S -","- C13 H12 I N O3 S -","- C234 H216 I18 N18 O54 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0814","0.0536","","","0.1182","0.1286","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102906","26.5773","0.0011","26.5773","0.0011","9.3206","0.0004","90","","90","","120","","5701.6","0.4","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 Cl2 N O2 S -","- C12 H9 Cl2 N O2 S -","- C216 H162 Cl36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0776","0.0565","","","0.1215","0.1292","","","","","","1.078","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102907","5.6611","0.0001","5.6611","","33.5672","0.0008","90","","90","","120","","931.64","0.03","293","","293","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- Ba7 Br Co6 O17 -","- Ba6.9998 Br1.004 Co6 O16.9998 -","- Ba13.9996 Br2.008 Co12 O33.9996 -","2","0.0833333","BP5003","Kauffmann, Matthieu; Roussel, Pascal","New oxybromide cobaltites with layered perovskite-related structures: 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~","Acta Crystallographica Section B","2007","63","4","589","596","10.1107/S0108768107029394","","","0.71069","MoKα","","0.0534","0.0476","","","0.0653","0.066","","","","","","4.7","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102908","5.6578","0.0003","5.6578","0.0003","43.166","0.004","90","","90","","120","","1196.65","0.14","293","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ba6 Br Co5 O14 -","- Ba5.9998 Br1.01 Co5 O13.9998 -","- Ba17.9994 Br3.03 Co15 O41.9994 -","3","0.0833333","BP5003","Kauffmann, Matthieu; Roussel, Pascal","New oxybromide cobaltites with layered perovskite-related structures: 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~","Acta Crystallographica Section B","2007","63","4","589","596","10.1107/S0108768107029394","","","0.71069","MoKα","","0.0342","0.0317","","","0.0468","0.047","","","","","","3.86","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102909","5.57882","0.00005","5.57882","0.00005","13.86932","0.00016","90","","90","","120","","373.827","0.006","298","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102910","5.58829","0.00005","5.58829","0.00005","13.904","0.00017","90","","90","","120","","376.035","0.007","473","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102911","5.58986","0.00005","5.58986","0.00005","13.90943","0.00017","90","","90","","120","","376.393","0.007","503","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102912","5.59227","0.00005","5.59227","0.00005","13.91782","0.00017","90","","90","","120","","376.945","0.007","543","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102913","5.59771","0.00006","5.59771","0.00006","13.93538","0.00018","90","","90","","120","","378.155","0.008","623","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102914","5.59922","0.00006","5.59922","0.00006","13.94046","0.00018","90","","90","","120","","378.497","0.008","643","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102915","5.60065","0.00006","5.60065","0.00006","13.94476","0.00018","90","","90","","120","","378.807","0.008","663","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102916","5.60456","0.00006","5.60456","0.00006","13.9557","0.00019","90","","90","","120","","379.634","0.008","723","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102917","5.61135","0.00006","5.61135","0.00006","13.9708","0.0002","90","","90","","120","","380.966","0.008","823","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102918","5.61853","0.00007","5.61853","0.00007","13.9824","0.0002","90","","90","","120","","382.259","0.009","923","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102919","6.838","0.001","8.93","0.001","7.414","0.001","90","","114.8","0.006","90","","410.97","0.1","98","","98","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ge Na O5 Ta -","- Ge Na O5 Ta -","- Ge4 Na4 O20 Ta4 -","4","1","CK5025","Malcherek, Thomas","A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite","Acta Crystallographica Section B","2007","63","4","545","550","10.1107/S0108768107026213","","","0.39184","synchrotron","","0.0273","0.023","","","0.0692","0.0728","","","","","","1.06","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102920","6.854","0.001","8.933","0.001","7.418","0.001","90","","114.858","0.002","90","","412.1","0.09","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ge Na O5 Ta -","- Ge Na O5 Ta -","- Ge4 Na4 O20 Ta4 -","4","0.5","CK5025","Malcherek, Thomas","A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite","Acta Crystallographica Section B","2007","63","4","545","550","10.1107/S0108768107026213","","","0.39184","synchrotron","","0.0257","0.0199","","","0.061","0.0662","","","","","","1.02","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102921","10.3414","0.0004","10.3414","0.0004","37.086","0.002","90","","90","","120","","3434.8","0.3","293","","293","","","","","","","","","3","P 61","P 61","169","","Magnesium borohydrides","","- B2 H8 Mg -","- B2 H8 Mg -","- B60 H240 Mg30 -","30","5","LM5009","Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao","Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~","Acta Crystallographica Section B","2007","63","4","561","568","10.1107/S0108768107022665","","","0.700319","synchrotron","","","","","","","","","","1.187","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102922","37.072","0.001","18.6476","0.0006","10.9123","0.0003","90","","90","","90","","7543.7","0.4","293","","293","","","","","","","","","3","F d d d :1","F 2 2 -1d","70","","Magnesium borohydrides","","- B2 H8 Mg -","- B2 H8 Mg -","- B128 H512 Mg64 -","64","2","LM5009","Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao","Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~","Acta Crystallographica Section B","2007","63","4","561","568","10.1107/S0108768107022665","","","0.691246","synchrotron","","","","","","","","","","1.173","","","","","","","has coordinates","264412","2021-04-22","12:19:48",""
"2102923","9.9346","0.0007","9.9132","0.0007","7.3021","0.0005","90.96","0.005","88.079","0.005","120.89","0.004","616.78","0.08","300","","300","","","","","","","","","3","P -1","-P 1","2","","","","- Ge6 La10 O27 -","- Ge6 La10 O27 -","- Ge6 La10 O27 -","1","0.5","LM5010","Pramana, S.S; Klooster, W.T; White, T.J","Framework `interstitial' oxygen in La~10~(GeO~4~)~5~(GeO~5~)O~2~ apatite electrolyte","Acta Crystallographica Section B","2007","63","4","597","602","10.1107/S0108768107024317","","neutron","1.8834","neutron","","","","","","","","","","0.72","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102924","21.3536","0.0009","4.042","0.0003","7.2723","0.0006","90","","90","","90","","627.68","0.07","295","2","295.15","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al22 Co12 Si12 -","2","0.25","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.71073","MoKα","","","0.027","","","","0.047","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102925","8.0839","0.0006","14.5445","0.0006","21.3536","0.0009","90","","90","","90","","2510.7","0.2","295","2","295.15","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al88 Co48 Si48 -","8","1","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.7107","MoKα","","","0.037","","","","0.108","","","","","","1.01","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102926","8.0839","0.0003","21.3536","0.0009","8.32","0.0003","90","","119.07","0.01","90","","1255.28","0.15","295","2","295.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al44 Co24 Si24 -","4","1","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.7107","MoKα","","","0.029","","","","0.096","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102927","12.6516","0.0008","4.0373","0.0003","16.3456","0.0011","90","","90","","90","","834.9","0.16","","","200","","","","","","","","","3","P c a 21","P 2c -2ac","29","tetrabromothiophene","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.48","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102928","12.6511","0.0008","4.0371","0.0003","16.3449","0.0011","90","","90","","90","","834.79","0.16","","","200","","","","","","","","","3","P c a 21","P 2c -2ac","29","tetrabromothiophene","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.43","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102929","12.6482","0.0009","4.0362","0.0003","16.3411","0.0011","90","","90","","90","","834.22","0.17","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.51","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102930","14.86453","0.00004","4.078983","0.000016","13.90429","0.00007","90","","96.3502","0.0004","90","","837.875","0.006","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C4 Br4 Se -","- C4 Br4 Se -","- C16 Br16 Se4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25007","","","","","","","","","","","1.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102931","12.419","0.005","4.0397","0.0017","8.824","0.004","90","","109.181","0.003","90","","418.1","0.3","","","","","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C4 Br4 S -","- C4 Br4 S -","- C8 Br8 S2 -","2","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102932","12.643","0.01","4.034","0.003","16.35","0.012","90","","90","","90","","833.8","1.9","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102933","12.5599","0.0012","3.9973","0.0004","16.3267","0.0015","90","","90","","90","","819.69","0.14","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102934","12.376","0.01","4.004","0.003","8.816","0.007","90","","109.452","0.003","90","","411.9","0.6","","","","","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C4 Br4 S -","- C4 Br4 S -","- C8 Br8 S2 -","2","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102935","9.6066","0.0008","9.6066","0.0008","9.6066","0.0008","90","","90","","90","","886.56","0.13","300","","300","","100","","","","","","","2","I -4 3 m","I -4 2 3","217","Ag-Li gamma phase","silver-lithium gamma phase","","- Ag18.56 Li33.44 -","- Ag18.5596 Li33.4404 -","- Ag18.5596 Li33.4404 -","1","0.0208333","AV5091","Tatsuo, Noritake; Masakazu, Aoki; Shin-ich, Towata; Tsunehiro, Takeuchi; Uichiro, Mizutani","Structure determination of structurally complex Ag~36~Li~64~ gamma-brass","Acta Crystallographica Section B","2007","63","5","726","734","10.1107/S0108768107039092","","","0.50226","synchrotron","","","","","","","","","","1.666","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102936","5.7568","0.0007","11.5136","0.0013","16.2827","0.0018","90","","90","","90","","1079.2","0.2","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rubidium iron dioxide","","- Fe O2 Rb -","- Fe O2 Rb -","- Fe16 O32 Rb16 -","16","2","BP5004","Nuss, Jürgen; Ali, Naveed Zafar; Jansen, Martin","Structure of RbFeO~2~, refined from a reticular pseudomerohedrally twinned crystal with six domains","Acta Crystallographica Section B","2007","63","5","719","725","10.1107/S0108768107037147","","","0.71073","MoKα","","0.1156","0.0529","","","0.1074","0.1256","","","","","","1.165","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102937","8.428","0.0019","8.986","0.002","26.233","0.006","90","","90","","90","","1986.7","0.8","223","2","223","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(butylammonium)tetraiodoplumbate(II)","","- C8 H24 I4 N2 Pb -","- C8 H24 I4 N2 Pb -","- C32 H96 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.1121","0.1014","","","0.2653","0.27","","","","","","1.376","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102938","8.8764","0.0001","8.6925","0.0001","27.6014","0.0005","90","","90","","90","","2129.67","0.05","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(butylammonium)tetraiodoplumbate(II)","","- C8 H24 I4 N2 Pb -","- C8 H24 I4 N2 Pb -","- C32 H96 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0534","0.0372","","","0.073","0.0762","","","","","","1.089","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102939","8.4716","0.0018","9.007","0.002","14.784","0.003","90","","100.881","0.004","90","","1107.8","0.4","173","2","173","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C20 H56 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.044","0.0376","","","0.1025","0.1051","","","","","","1.15","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102940","8.6716","0.0007","8.9297","0.0006","14.8805","0.0013","90","","100.212","0.002","90","","1134.01","0.16","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C20 H56 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0562","0.0441","","","0.1111","0.1212","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102941","9.0078","0.001","8.731","0.001","29.956","0.004","90","","90","","90","","2356","0.5","333","2","333","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C40 H112 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.1546","0.124","","","0.2711","0.2835","","","","","","1.318","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102942","8.643","0.004","8.845","0.004","16.052","0.007","90","","91.985","0.008","90","","1226.4","1","173","2","173","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(hexylammonium)tetraiodoplumbate(II)","","- C12 H32 I4 N2 Pb -","- C12 H32 I4 N2 Pb -","- C24 H64 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0695","0.0589","","","0.139","0.1432","","","","","","1.206","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102943","8.9413","0.0002","8.6874","0.0002","32.7027","0.001","90","","90","","90","","2540.24","0.11","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(hexylammonium)tetraiodoplumbate(II)","","- C12 H32 I4 N2 Pb -","- C12 H32 I4 N2 Pb -","- C48 H128 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0958","0.0814","","","0.1636","0.1682","","","","","","1.335","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102944","6.892","0.001","11.952","0.001","5.744","0.001","90","","90","","90","","473.15","0.11","","","293","","","","","","","","","2","(000 ???","","","","","","- Fe0.91 S -","","","16","","CK5026","Izaola, Zunbeltz; González, Santiago; Elcoro, Luis; Perez-Mato, J. M.; Madariaga, Gotzon; García, Alberto","Revision of pyrrhotite structures within a common superspace model","Acta Crystallographica Section B","2007","63","5","693","702","10.1107/S0108768107037275","","","0.71069","MoKα","","0.1419","0.1152","","","0.0899","0.096","","","","","","4.81","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102945","5.7779174","0.0000009","5.7779174","0.0000009","14.2692051","0.00000015","90","","90","","120","","412.547","0.009","300","","298","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","Lead Zirconium Titanium Oxide","Lead Zirconium Titanium Oxide","","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.65 Zr0.35 -","- O18 Pb6 Ti3.9 Zr2.1 -","6","0.333333","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder difraction structural characterization of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.","Acta Crystallographica, Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102946","4.09836","0.00003","4.09836","0.00003","4.09836","0.00003","90","","90","","90","","68.8383","0.0009","650","","298","","","","","","","","","4","P m -3 m","-P 4 2 3","221","Lead Zirconium Titanium Oxide","Lead Zirconium Titanium Oxide","","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102947","5.78826","0.00005","5.78826","0.00007","14.27227","0.00016","90","","90","","120","","414.114","0.008","300","","298","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.6 O18 Pb5.4 Ti2.1 Zr3.9 -","- Ba0.6 O18 Pb5.4 Ti2.1 Zr3.9 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102948","4.10755","0.00003","4.10755","0.00003","4.10755","0.00003","90","","90","","90","","69.3024","0.0009","750","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102949","5.79776","0.00005","5.79776","0.00005","14.26758","0.00015","90","","90","","120","","415.338","0.007","300","","298","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba1.2 O18 Pb4.8 Ti2.1 Zr3.9 -","- Ba1.2 O18 Pb4.8 Ti2.1 Zr3.9 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102950","4.11161","0.000017","4.11161","0.000017","4.11161","0.000017","90","","90","","90","","69.5082","0.0005","630","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102951","4.11241","0.00006","4.11241","0.00006","4.11241","0.00006","90","","90","","90","","69.5487","0.0018","300","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102952","4.11604","0.00002","4.11604","0.00002","4.11604","0.00002","90","","90","","90","","69.7331","0.0006","300","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102953","4.14586","0.00008","4.14586","0.00008","4.14586","0.00008","90","","90","","90","","71.26","0.002","430","0.5","430","","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5021","Ryoko, Makita; k̄iyoaki, Tanaka; Ōnuki, Yoshichika; H̄iroshi, Tatewaki","Inversion of 4<i>f</i>-states in CeB~6~ thermally excited at 430K","Acta Crystallographica Section B","2007","63","5","683","692","10.1107/S0108768107035021","","","0.71073","MoKα","","","0.0116","","","0.0116","0.015","","","","","","1.1356","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102954","6.825","0.0014","9.042","0.0018","21.728","0.004","90","","90","","90","","1340.9","0.5","100","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanyl-L-prolyl-L-alanine hydrate","","","- C11 H21 N3 O5 -","- C11 H21 N3 O5 -","- C44 H84 N12 O20 -","4","1","SN5053","Kalinowski, Roman; Dittrich, Birger; Hübschle, Christian; Luger, Peter; Paulmann, Carsten","Experimental charge density of <small>L</small>-alanyl-<small>L</small>-prolyl-<small>L</small>-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties","Acta Crystallographica Section B","2007","63","5","753","767","10.1107/S0108768107030388","","","0.56","Synchrotron","","0.0295","0.0208","","","","0.0134","","","","","","1.5428","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102955","11.9794","","11.9794","","11.9794","","90","","90","","90","","1719.12","","298","","293","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O33.506 -","- Al28 Ca24 O67.012 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0152","0.0149","","","0.012","0.012","","","","","","1.68","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102956","12.0308","","12.0308","","12.0308","","90","","90","","90","","1741.34","","973","","973","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O33.086 -","- Al28 Ca24 O66.172 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0238","0.0207","","","0.0148","0.015","","","","","","1.38","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102957","12.0449","","12.0449","","12.0449","","90","","90","","90","","1747.47","","1223","","1173","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O32.696 -","- Al28 Ca24 O65.392 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0297","0.0273","","","0.0172","0.0173","","","","","","1.59","","","","has coordinates","210194","2020-10-21","18:00:00",""
"2102958","12.0585","","12.0585","","12.0585","","90","","90","","90","","1753.4","","1323","","1323","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O32.9 -","- Al28 Ca24 O65.8 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0404","0.0309","","","0.021","0.0219","","","","","","1.43","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102959","4.914","0.002","11.384","0.007","8.418","0.005","90","","93.45","0.06","90","","470.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.1461","0.1167","","","0.1779","0.1905","","","","","","1.368","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102960","4.6404","0.0018","11.134","0.007","8.299","0.005","90","","92.89","0.05","90","","428.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0664","0.0534","","","0.088","0.0914","","","","","","1.301","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102961","4.6589","0.0009","11.174","0.002","8.2013","0.0016","90","","92.88","0.03","90","","426.41","0.14","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0265","0.0252","","","0.0559","0.0565","","","","","","1.104","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102962","4.563","0.002","10.978","0.008","8.087","0.006","90","","92.6","0.06","90","","404.7","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0303","0.0302","","","0.0731","0.0731","","","","","","1.219","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102963","6.6661","0.001","3.868","0.0005","27.386","0.005","90","","100.58","0.02","90","","694.13","0.19","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinacridone","","","- C20 H12 N2 O2 -","- C20 H12 D N2 O2 -","- C40 H24 D2 N4 O4 -","2","0.5","AV5092","Buchsbaum, Christian; Schmidt, Martin U.","Rietveld refinement of a wrong crystal structure","Acta Crystallographica Section B","2007","63","6","926","932","10.1107/S0108768107050823","","","1.5406","","","","","","","","","","","9.94","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102964","11.959","0.002","4.4531","0.0009","14.873","0.003","90","","112.96","0.03","90","","729.3","0.3","170","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C8 H16 Br8 Cl8 -","8","1","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0917","0.0656","","","0.1564","0.1715","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102965","11.874","0.002","4.4224","0.0009","14.582","0.003","90","","112.04","0.03","90","","709.8","0.3","100","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C8 H16 Br8 Cl8 -","8","1","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0599","0.0505","","","0.1218","0.128","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102966","4.1126","0.0008","8.0685","0.0016","9.755","0.002","90","","90","","90","","323.7","0.11","295","2","295","2","","","","","","","","4","P b c n","-P 2n 2ab","60","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C4 H8 Br4 Cl4 -","4","0.5","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0472","0.0295","","","0.0545","0.0579","","","","","","1.051","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102967","3.9929","0.0008","7.9351","0.0016","9.6808","0.0019","90","","90","","90","","306.73","0.11","295","2","295","2","","","","","","","","4","P b c n","-P 2n 2ab","60","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C4 H8 Br4 Cl4 -","4","0.5","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0342","0.0288","","","0.0622","0.0646","","","","","","1.199","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102968","6.7448","0.0018","11.849","0.003","26.976","0.006","90","","90","","90","","2155.9","0.9","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H31 N O3 -","- C96 H124 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.0967","0.0624","","","0.1719","0.1941","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102969","6.7891","0.0012","11.852","0.002","26.822","0.005","90","","90","","90","","2158.2","0.7","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.714 N O3 -","- C96 H122.856 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.122","0.0588","","","0.1466","0.1752","","","","","","0.906","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102970","6.832","0.0007","11.897","0.0015","26.609","0.003","90","","90","","90","","2162.8","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.435 N O3 -","- C96 H121.74 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1369","0.0668","","","0.1715","0.2029","","","","","","0.959","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102971","6.8632","0.0008","11.9445","0.0017","26.305","0.004","90","","90","","90","","2156.4","0.5","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.274 N O3 -","- C96 H121.096 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1407","0.0676","","","0.1804","0.212","","","","","","0.958","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102972","6.8834","0.0007","12.0641","0.0015","25.924","0.003","90","","90","","90","","2152.8","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30 N O3 -","- C96 H120 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1848","0.0609","","","0.1379","0.1808","","","","","","0.838","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102973","7.1927","0.0002","21.2168","0.0007","28.6771","0.001","90","","90","","90","","4376.3","0.2","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-isonicotinoyl benzaldehydehydrazone","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C208 H176 N48 O16 -","16","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0854","0.0468","","","0.1145","0.1333","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102974","7.4815","0.0002","11.1344","0.0002","14.5365","0.0003","90.663","0.002","104.903","0.003","109.268","0.002","1098.45","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-isonicotinoyl 2-fluorobenzaldehydehydrazone","","- C13 H10 F N3 O -","- C13 H10 F N3 O -","- C52 H40 F4 N12 O4 -","4","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0902","0.0533","","","0.1105","0.1246","","","","","","1.026","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102975","13.191","0.0004","18.8057","0.0006","18.2843","0.0004","90","","90","","90","","4535.7","0.2","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-isonicotinoyl 3-fluorobenzaldehydehydrazone","","- C13 H10 F N3 O -","- C13 H10 F N3 O -","- C208 H160 F16 N48 O16 -","16","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0857","0.0632","","","0.1387","0.1509","","","","","","1.104","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102976","6.4189","0.0003","6.852","0.0003","27.3451","0.0012","90","","90","","90","","1202.7","0.09","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-isonicotinoyl 4-fluorobenzaldehydehydrazone monohydrate","","- C13 H12 F N3 O2 -","- C13 H12 F N3 O2 -","- C52 H48 F4 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0438","0.034","","","0.0821","0.0877","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102977","7.9977","0.0002","6.7184","0.0002","22.5514","0.0006","90","","98.609","0.003","90","","1198.07","0.06","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-chlorobenzaldehydehydrazone","","- C13 H10 Cl N3 O -","- C13 H10 Cl N3 O -","- C52 H40 Cl4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0557","0.0368","","","0.0886","0.0976","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102978","7.4524","0.0003","11.2367","0.0004","14.3949","0.0003","90","","102.701","0.002","90","","1175.94","0.07","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-chlorobenzaldehydehydrazone","","- C13 H10 Cl N3 O -","- C13 H10 Cl N3 O -","- C52 H40 Cl4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0568","0.0381","","","0.1161","0.1425","","","","","","1.084","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102979","8.0268","0.0002","6.7134","0.0003","22.5024","0.001","90","","99.297","0.003","90","","1196.66","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-bromobenzaldehydehydrazone","","- C13 H10 Br N3 O -","- C13 H10 Br N3 O -","- C52 H40 Br4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0596","0.041","","","0.0848","0.0926","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102980","7.4578","0.0002","11.3264","0.0003","14.3558","0.0003","90","","101.119","0.002","90","","1189.87","0.05","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-bromobenzaldehydehydrazone","","- C13 H10 Br N3 O -","- C13 H10 Br N3 O -","- C52 H40 Br4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.041","0.0282","","","0.0672","0.0726","","","","","","1.07","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102981","14.257","0.0003","14.6299","0.0004","14.1669","0.0004","90","","119.152","0.002","90","","2580.61","0.13","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 4-bromobenzaldehydehydrazone","","- C13 H12 Br N3 O2 -","- C13 H12 Br N3 O2 -","- C104 H96 Br8 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0672","0.0575","","","0.152","0.1565","","","","","","1.233","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102982","9.8899","0.0003","15.8189","0.0004","17.038","0.0005","90","","97.236","0.002","90","","2644.32","0.13","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-methoxybenzaldehydehydrazone","","- C14 H13 N3 O2 -","- C14 H13 N3 O2 -","- C112 H104 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0913","0.0523","","","0.095","0.1062","","","","","","1.018","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102983","8.2938","0.0004","11.0771","0.0006","13.846","0.005","90","","103.478","0.003","90","","1237","0.5","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-methoxybenzaldehydehydrazone","","- C14 H13 N3 O2 -","- C14 H13 N3 O2 -","- C56 H52 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.1002","0.0474","","","0.114","0.1617","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102984","7.2702","0.0002","12.3085","0.0005","14.7299","0.0006","90","","97.37","0.003","90","","1307.22","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 4-methoxybenzaldehydehydrazone","","- C14 H15 N3 O3 -","- C14 H15 N3 O3 -","- C56 H60 N12 O12 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0681","0.0572","","","0.1357","0.1418","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102985","8.3787","0.0003","18.245","0.0007","17.8701","0.0007","90","","90.975","0.002","90","","2731.4","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-ethoxybenzaldehydehydrazone","","- C15 H15 N3 O2 -","- C15 H15 N3 O2 -","- C120 H120 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.1429","0.0559","","","0.1093","0.137","","","","","","1.002","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102986","24.206","0.0017","5.5637","0.0004","9.9571","0.0004","90","","94.965","0.004","90","","1335.94","0.14","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 3-ethoxybenzaldehydehydrazone","","- C15 H15 N3 O2 -","- C15 H15 N3 O2 -","- C60 H60 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0995","0.0686","","","0.1926","0.2209","","","","","","1.087","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102987","5.2988","0.0009","10.527","0.002","5.3183","0.0009","90","","90","","90","","296.66","0.09","315","1","315","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0333","0.0313","","","0.0794","0.0802","","","","","","1.213","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102988","5.2979","0.0008","10.529","0.002","5.3139","0.0009","90","","90","","90","","296.42","0.09","298","1","298","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0329","0.0311","","","0.0769","0.0777","","","","","","1.381","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102989","5.2968","0.0008","10.53","0.002","5.3089","0.0009","90","","90","","90","","296.11","0.09","275","1","275","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0337","0.0327","","","0.082","0.0824","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102990","5.2956","0.0008","10.532","0.002","5.3055","0.0009","90","","90","","90","","295.91","0.09","262","1","262","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0339","0.0322","","","0.0772","0.0779","","","","","","1.239","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102991","5.2959","0.0008","10.534","0.002","5.3014","0.0009","90","","90","","90","","295.75","0.09","250","1","250","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0335","0.0314","","","0.0768","0.0776","","","","","","1.243","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102992","5.2954","0.0008","10.534","0.002","5.2952","0.0009","90","","90","","90","","295.38","0.09","225","1","225","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0342","0.0328","","","0.0767","0.077","","","","","","1.387","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102993","5.2934","0.0008","10.537","0.002","5.2889","0.0009","90","","90","","90","","295","0.09","200","1","200","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0348","0.0329","","","0.0795","0.0803","","","","","","1.227","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102994","5.2923","0.0008","10.539","0.002","5.2864","0.0009","90","","90","","90","","294.85","0.09","187","1","187","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0353","0.033","","","0.0779","0.0786","","","","","","1.342","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102995","5.2914","0.0008","10.539","0.002","5.2828","0.0009","90","","90","","90","","294.6","0.09","175","1","175","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0355","0.0335","","","0.0811","0.0817","","","","","","1.22","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102996","5.2909","0.0008","10.544","0.002","5.2763","0.0009","90","","90","","90","","294.35","0.09","150","1","150","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0362","0.0339","","","0.0789","0.0799","","","","","","1.325","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102997","5.2894","0.0008","10.547","0.002","5.2697","0.0009","90","","90","","90","","293.98","0.09","125","1","125","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0366","0.035","","","0.0814","0.0823","","","","","","1.336","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102998","5.2918","0.0012","10.55","0.003","5.2717","0.0014","90","","90","","90","","294.31","0.13","100","1","100","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0337","0.032","","","0.0784","0.0793","","","","","","1.242","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102999","10.446","0.003","10.365","0.002","5.2889","0.0015","90","","90","","90","","572.6","0.3","297","1","297","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0228","0.0202","","","0.0531","0.0536","","","","","","1.277","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103000","10.444","0.003","10.368","0.002","5.2927","0.0015","90","","90","","90","","573.1","0.3","287","1","287","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.023","0.0196","","","0.0516","0.0524","","","","","","0.933","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103001","10.437","0.003","10.367","0.002","5.2947","0.0015","90","","90","","90","","572.9","0.3","275","1","275","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0242","0.0205","","","0.0593","0.0605","","","","","","0.976","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103002","10.442","0.003","10.367","0.002","5.2914","0.0015","90","","90","","90","","572.8","0.3","262","1","262","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0225","0.0191","","","0.0534","0.0548","","","","","","0.938","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103003","10.436","0.003","10.367","0.002","5.2921","0.0015","90","","90","","90","","572.6","0.3","250","1","250","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0222","0.0192","","","0.0541","0.0552","","","","","","0.941","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103004","10.436","0.003","10.368","0.002","5.2911","0.0015","90","","90","","90","","572.5","0.3","237","1","237","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0215","0.0187","","","0.0531","0.0538","","","","","","0.901","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103005","10.431","0.003","10.366","0.002","5.2918","0.0015","90","","90","","90","","572.2","0.3","225","1","225","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0237","0.0201","","","0.0564","0.0578","","","","","","0.931","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103006","10.442","0.003","10.367","0.002","5.286","0.0016","90","","90","","90","","572.2","0.3","219","1","219","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0232","0.0198","","","0.0612","0.0634","","","","","","0.794","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103007","10.423","0.003","10.366","0.003","5.2958","0.0019","90","","90","","90","","572.2","0.3","212","1","212","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0231","0.0195","","","0.0493","0.0502","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103008","10.427","0.003","10.37","0.002","5.2904","0.0015","90","","90","","90","","572","0.3","206","1","206","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0217","0.0192","","","0.0619","0.0634","","","","","","0.804","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103009","10.426","0.003","10.367","0.002","5.2909","0.0015","90","","90","","90","","571.9","0.3","200","1","200","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.022","0.0193","","","0.0559","0.0567","","","","","","0.934","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103010","10.423","0.003","10.367","0.002","5.2902","0.0015","90","","90","","90","","571.6","0.3","187","1","187","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0221","0.019","","","0.0546","0.0557","","","","","","0.937","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103011","10.421","0.003","10.369","0.002","5.2905","0.0015","90","","90","","90","","571.7","0.3","175","1","175","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0221","0.0186","","","0.054","0.0552","","","","","","0.968","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103012","10.418","0.003","10.368","0.002","5.2892","0.0015","90","","90","","90","","571.3","0.3","162","1","162","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0218","0.0185","","","0.052","0.0529","","","","","","0.956","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103013","10.416","0.003","10.37","0.002","5.2893","0.0015","90","","90","","90","","571.3","0.3","150","1","150","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0219","0.0187","","","0.0532","0.0545","","","","","","0.929","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103014","10.413","0.003","10.37","0.002","5.2886","0.0015","90","","90","","90","","571.1","0.3","137","1","137","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0215","0.0183","","","0.0551","0.056","","","","","","0.954","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103015","10.409","0.003","10.37","0.002","5.2875","0.0015","90","","90","","90","","570.7","0.3","125","1","125","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.022","0.019","","","0.0529","0.0543","","","","","","0.97","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103016","10.409","0.003","10.372","0.002","5.2884","0.0015","90","","90","","90","","570.9","0.3","112","1","112","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.7093","MoKα","","0.0218","0.0189","","","0.0545","0.0557","","","","","","0.973","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103017","10.409","0.003","10.374","0.002","5.2876","0.0015","90","","90","","90","","571","0.3","100","1","100","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.7093","","","0.0212","0.0185","","","0.0535","0.0545","","","","","","0.945","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103018","10.2203","0.0003","10.2203","0.0003","9.1508","0.0003","90","","90","","90","","955.84","0.05","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- O5 Pr9 Sb5 -","- O5 Pr9 Sb5 -","- O10 Pr18 Sb10 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0256","0.0234","","","0.0543","0.0552","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103019","10.0341","0.0004","10.0341","0.0004","8.9839","0.0003","90","","90","","90","","904.53","0.06","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- O5 Sb5 Sm9 -","- O5 Sb5 Sm9 -","- O10 Sb10 Sm18 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0436","0.0289","","","0.0531","0.0573","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103020","9.8389","0.0003","9.8389","0.0003","8.7986","0.0003","90","","90","","90","","851.74","0.05","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- Dy9 O5 Sb5 -","- Dy9 O5 Sb5 -","- Dy18 O10 Sb10 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0367","0.027","","","0.0547","0.0579","","","","","","1.081","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103021","6.9115","0.0006","10.8895","0.0014","13.8927","0.0014","109.908","0.01","101.551","0.008","93.905","0.009","952.61","0.19","100","1","100","1","","","","","","","","3","P -1","-P 1","2","","bis(η^5^-Pentamethyl-cyclopentadienyl)-di-zinc(i)","","- C20 H30 Zn2 -","- C20 H30 Zn2 -","- C40 H60 Zn4 -","2","1","BS5050","Juan F. Van der Maelen Uria; Enrique Gutierrez Puebla; Angeles Monge; Santiago Garcia-Granda; Irene Resa; Ernesto Carmona; Maria Teresa Fernandez-Diaz; Garry J. McIntyre; Philip Pattison; Hans-Peter Weber","Experimental and theoretical characterization of the Zn—Zn bond in [Zn~2~(η^5^-C~5~Me~5~)~2~]","Acta Crystallographica Section B","2007","63","6","862","868","10.1107/S0108768107045880","","","0.71","synchrotron","","0.043","0.036","","","","0.04","","","","","","1.095","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103022","6.9329","0.0003","10.8831","0.0005","13.8384","0.0007","109.777","0.001","101.603","0.001","94.201","0.001","951.09","0.08","170","2","170","2","","","","","","","","3","P -1","-P 1","2","","bis(η^5^-Pentamethyl-cyclopentadienyl)-di-zinc(i)","","- C20 H30 Zn2 -","- C20 H30 Zn2 -","- C40 H60 Zn4 -","2","1","BS5050","Juan F. Van der Maelen Uria; Enrique Gutierrez Puebla; Angeles Monge; Santiago Garcia-Granda; Irene Resa; Ernesto Carmona; Maria Teresa Fernandez-Diaz; Garry J. McIntyre; Philip Pattison; Hans-Peter Weber","Experimental and theoretical characterization of the Zn—Zn bond in [Zn~2~(η^5^-C~5~Me~5~)~2~]","Acta Crystallographica Section B","2007","63","6","862","868","10.1107/S0108768107045880","","","","white-beam","","0.1779","0.1047","","","0.2289","0.2643","","","","","","1.078","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103023","9.276","0.001","10.913","0.001","21.256","0.002","100.58","0.01","102.52","0.01","90.51","0.01","2062.2","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0918","0.0487","","","0.1045","0.1215","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103024","9.273","0.001","10.919","0.001","21.262","0.002","100.66","0.01","102.56","0.01","90.23","0.01","2062.8","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1046","0.0486","","","0.0976","0.1164","","","","","","1.004","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103025","9.271","0.001","10.923","0.001","21.306","0.002","100.77","0.01","102.53","0.01","90.02","0.01","2067.2","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","1.54178","CuKα","","0.0479","0.0388","","","0.0928","0.098","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103026","41.501","0.004","9.276","0.001","10.913","0.001","90","","100.96","0.01","90","","4124.5","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1016","0.0743","","","0.1122","0.1209","","","","","","1.276","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103027","41.506","0.004","9.273","0.001","10.919","0.001","90","","100.98","0.01","90","","4125.6","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0891","0.0527","","","0.0951","0.1066","","","","","","1.111","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103028","41.597","0.004","9.271","0.001","10.923","0.001","90","","101.04","0.01","90","","4134.5","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","1.54178","CuKα","","0.0547","0.0491","","","0.1129","0.1157","","","","","","1.178","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103029","9.348","0.002","11","0.002","21.55","0.003","100.18","0.01","102.44","0.01","90.5","0.01","2127.3","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0959","0.0465","","","0.0989","0.1169","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103030","9.348","0.002","10.997","0.002","21.556","0.003","100.21","0.01","102.49","0.01","90.24","0.01","2127.2","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0812","0.0444","","","0.1037","0.1175","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103031","9.347","0.002","11","0.002","21.563","0.003","100.25","0.01","102.51","0.01","90.1","0.01","2128","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1072","0.0488","","","0.0995","0.1186","","","","","","1.014","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103032","42.088","0.006","9.348","0.002","11","0.002","90","","100.54","0.01","90","","4254.8","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1042","0.0728","","","0.1015","0.1108","","","","","","1.213","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103033","42.092","0.006","9.348","0.002","10.997","0.002","90","","100.51","0.01","90","","4254.5","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0796","0.056","","","0.1123","0.1208","","","","","","1.177","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103034","42.102","0.006","9.347","0.002","11","0.002","90","","100.52","0.01","90","","4256","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0864","0.0512","","","0.115","0.1263","","","","","","1.098","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103035","9.6412","0.0005","3.1506","0.0002","8.3035","0.0005","90","","113.986","0.006","90","","230.44","0.03","295","","295","","","","","","","","","4","P 1 2/m 1","-P 2y","10","Magnesium oxychloride","Trimagnesium pentahydroxide triaqua chloride monohydrate","","- Cl H13 Mg3 O9 -","- Cl H13 Mg3 O9 -","- Cl H13 Mg3 O9 -","1","0.25","KD5015","Sugimoto, Kunihisa; E. Dinnebier, Robert; Schlecht, Thomas","Structure determination of Mg~3~(OH)~5~Cl·4H~2~O (F5 phase) from laboratory powder diffraction data and its impact on the analysis of problematic magnesia floors","Acta Crystallographica Section B","2007","63","6","805","811","10.1107/S0108768107046654","","","1.54059","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103036","10.4969","0.0001","10.4969","0.0001","10.4969","0.0001","90","","90","","90","","1156.6","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.805 Eu0.805 O12 P3 Zr1.195 -","- Cs1.8061 Eu0.806 O12 P3 Zr1.1939 -","- Cs7.2244 Eu3.224 O48 P12 Zr4.7756 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0194","0.0169","","","0.0286","0.029","","","","","","1.167","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103037","10.4752","0.0005","10.4752","0.0005","10.4752","0.0005","90","","90","","90","","1149.44","0.1","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.793 Gd0.793 O12 P3 Zr1.207 -","- Cs1.793 Gd0.7919 O12 P3 Zr1.207 -","- Cs7.172 Gd3.1676 O48 P12 Zr4.828 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0121","0.012","","","0.0292","0.0293","","","","","","1.371","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103038","10.492","0.0012","10.492","0.0012","10.492","0.0012","90","","90","","90","","1155","0.2","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.87 O12 P3 Tb0.87 Zr1.13 -","- Cs1.871 O12 P3 Tb0.8708 Zr1.1292 -","- Cs7.484 O48 P12 Tb3.4832 Zr4.5168 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0181","0.0172","","","0.0472","0.0476","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103039","10.429","0.0001","10.429","0.0001","10.429","0.0001","90","","90","","90","","1134.3","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.67 Dy0.67 O12 P3 Zr1.33 -","- Cs1.667 Dy0.667 O12 P3 Zr1.3329 -","- Cs6.668 Dy2.668 O48 P12 Zr5.3316 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0331","0.0305","","","0.0686","0.0698","","","","","","1.157","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103040","10.4372","0.0001","10.4372","0.0001","10.4372","0.0001","90","","90","","90","","1136.98","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.745 Ho0.745 O12 P3 Zr1.255 -","- Cs1.746 Ho0.7457 O12 P3 Zr1.2542 -","- Cs6.984 Ho2.9828 O48 P12 Zr5.0168 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0297","0.0244","","","0.0416","0.0429","","","","","","1.213","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103041","10.4142","0.0002","10.4142","0.0002","10.4142","0.0002","90","","90","","90","","1129.48","0.04","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.775 Er0.775 O12 P3 Zr1.225 -","- Cs1.775 Er0.7741 O12 P3 Zr1.2258 -","- Cs7.1 Er3.0964 O48 P12 Zr4.9032 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0291","0.0259","","","0.0402","0.0418","","","","","","1.294","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103042","10.3982","0.0001","10.3982","0.0001","10.3982","0.0001","90","","90","","90","","1124.28","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.7 O12 P3 Tm0.7 Zr1.3 -","- Cs1.704 O12 P3 Tm0.7031 Zr1.2969 -","- Cs6.816 O48 P12 Tm2.8124 Zr5.1876 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0282","0.025","","","0.0384","0.0396","","","","","","1.197","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103043","10.3616","0.0001","10.3616","0.0001","10.3616","0.0001","90","","90","","90","","1112.45","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.515 O12 P3 Yb0.515 Zr1.485 -","- Cs1.5155 O12 P3 Yb0.5146 Zr1.4852 -","- Cs6.062 O48 P12 Yb2.0584 Zr5.9408 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0281","0.0202","","","0.0331","0.0346","","","","","","0.963","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103044","10.38651","0.00017","10.38651","0.00017","10.38651","0.00017","90","","90","","90","","1120.49","0.03","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.625 Lu0.625 O12 P3 Zr1.375 -","- Cs1.6265 Lu0.6257 O12 P3 Zr1.3742 -","- Cs6.506 Lu2.5028 O48 P12 Zr5.4968 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.018","0.0161","","","0.0327","0.033","","","","","","1.088","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103045","16.30365","","16.30365","","8.27597","","90","","90","","120","","1905.11","","1.6","","1.6","","","","","","","","","4","P 63/m","-P 6c","176","calcium aluminate deca hydrate","","","- Al2 Ca D16.84 O12.42 -","- Al2 Ca D16.844 O12.422 -","- Al12 Ca6 D101.064 O74.532 -","6","0.5","WS5055","Christensen, Axel Nørlund; Lebech, Bente; Sheptyakov, Denis; Hanson, Jonathan C.","Structure of calcium aluminate decahydrate (CaAl~2~O~4~·10D~2~O) from neutron and X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2007","63","6","850","861","10.1107/S0108768107035136","","neutron","1.8854","neutron","","","","","","","","","","4.3474","","","","","","","has coordinates","209472","2020-10-21","18:00:00",""
"2106582","3.066045","","3.066045","","22.59311","","90","","90","","120","","183.935","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","(Co4 Al2 (O H)12 C O3 (H2 O)3)0.5","","- C0.5 H9 Al Co2 O9 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","1","0.0277778","","Radha, A.V.; Kamath, P.V.; Shivakumara, C.","Order and disorder among the layered double hydroxides: A combined Rietveld and DIFFaX approach","Acta Crystallographica B (39,1983-)","2007","63","","243","250","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9011321","6.2733","","6.2733","","5.7472","","90","","90","","120","","195.875","","","","","","","","","","","","Haydee mine, Salar Grande, Atacama desert, Chile","5","P -3 m 1","-P 3 2""","164","","","Haydeeite","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","1","0.0833333","","Malcherek, T.; Schluter, J.","Cu3MgCl2(OH)6 and the bond-valence parameters of the OH-Cl bond","Acta Crystallographica, Section B","2007","63","1","157","160","10.1107/S0108768106053870","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011322","4.21616","","11.023","","7.2951","","90","","90","","90","","339.038","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- Cl H6 Mg0.5 O2 -","- Cl H4 Mg0.5 O2 -","- Cl4 H16 Mg2 O8 -","4","0.25","","Sugimoto, K.; Dinnebier, R. E.; Hanson, J. C.","Structures of three dehydration products of bischofite from in situ synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011327","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.778 Mg0.388 O8 Ti3.612 -","- K0.778 Mg0.388 O8 Ti3.6116 -","- K1.556 Mg0.776 O16 Ti7.2232 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 1","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011328","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.774 Mg0.384 O8 Ti3.616 -","- K0.774 Mg0.3844 O8 Ti3.6156 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 2","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011329","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.765 Mg0.383 O8 Ti3.617 -","- K0.765 Mg0.3828 O8 Ti3.6172 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 3","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011330","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.77 Mg0.385 O8 Ti3.615 -","- K0.77 Mg0.3848 O8 Ti3.6152 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 4","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011331","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.377 O8 Rb0.754 Ti3.623 -","- Mg0.3772 O8 Rb0.754 Ti3.6228 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 5","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011332","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.377 O8 Rb0.754 Ti3.623 -","- Mg0.3772 O8 Rb0.754 Ti3.6228 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 6","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011333","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.375 O8 Rb0.751 Ti3.625 -","- Mg0.3752 O8 Rb0.751 Ti3.6248 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 7","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011334","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.376 O8 Rb0.751 Ti3.624 -","- Mg0.3756 O8 Rb0.751 Ti3.6244 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 8","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011335","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.378 O8 Rb0.756 Ti3.622 -","- Mg0.3784 O8 Rb0.756 Ti3.6216 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 9","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011338","12.0449","","12.0449","","12.0449","","90","","90","","90","","1747.47","","","","1223","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","Mayenite","- Al7 Ca6 O16.348 -","- Al7 Ca6 O16.348 -","- Al28 Ca24 O65.392 -","4","0.0833333","","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca12Al14O33): a high-temperature neutron powder diffraction study Sample: T = 1223 K","Acta Crystallographica, Section B","2007","63","5","675","682","10.1107/S0108768107030005","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9014330","4.365","","4.365","","12.389","","90","","90","","90","","236.05","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 200 K, powder neutron data","Acta Crystallographica, Section B","2007","63","5","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014434","4.359","","4.359","","12.319","","90","","90","","90","","234.072","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 60 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014462","4.358","","4.358","","12.306","","90","","90","","90","","233.718","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 30 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014655","4.37","","4.37","","12.437","","90","","90","","90","","237.508","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015332","4.358","","4.358","","12.3","","90","","90","","90","","233.604","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 10 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015414","4.3675","","4.3675","","12.47","","90","","90","","90","","237.866","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, single crystal X-ray data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015723","4.36","","4.36","","12.337","","90","","90","","90","","234.521","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 100 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""