# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T13:55:53+02:00
# 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 = 64 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
"2103046","23.628","0.003","7.5461","0.0009","5.8066","0.0007","90","","97.919","0.005","90","","1025.4","0.2","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C12 H9 Br O -","- C12 H9 Br O -","- C48 H36 Br4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.026","0.0241","","","0.0618","0.0631","","","","","","1.08","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103047","14.9203","0.0016","11.6841","0.0013","5.8727","0.0007","90","","90","","90","","1023.8","0.2","150","2","150","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0316","0.0287","","","0.0748","0.0765","","","","","","1.122","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103048","5.8708","0.0007","9.0974","0.001","19.396","0.002","90","","90","","90","","1035.9","0.2","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0172","0.016","","","0.0378","0.0382","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103049","23.752","0.003","4.3622","0.0005","21.357","0.003","90","","110.762","0.005","90","","2069.1","0.5","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C96 H64 Br8 F8 O8 -","8","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0355","0.0278","","","0.0664","0.0702","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103050","5.9477","0.0007","9.0635","0.001","19.481","0.002","90","","94.03","0.005","90","","1047.6","0.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0407","0.0293","","","0.0748","0.0815","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103051","6.0033","0.0007","23.186","0.003","7.4329","0.0008","90","","91.48","0.005","90","","1034.3","0.2","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0295","0.0266","","","0.063","0.0651","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103052","5.9716","0.0003","7.527","0.0004","11.0318","0.0006","83.295","0.003","85.377","0.004","69.009","0.003","459.38","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","N-phenylpyrazinecarboxamide","","- C11 H9 N3 O -","- C11 H9 N3 O -","- C22 H18 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0556","0.0467","","","0.1119","0.1185","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103053","15.5361","0.0009","7.036","0.0003","18.9863","0.0009","90","","91.307","0.002","90","","2074.89","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C96 H88 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.2105","0.1101","","","0.1329","0.1598","","","","","","1.085","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103054","10.2736","0.0004","10.8639","0.0004","18.504","0.0005","90","","90.197","0.0019","90","","2065.24","0.12","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(3-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C96 H88 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0712","0.049","","","0.1199","0.1316","","","","","","1.055","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103055","14.0039","0.0003","5.6916","0.0002","13.3466","0.0003","90","","101.638","0.0012","90","","1041.92","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C48 H44 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0478","0.0407","","","0.115","0.1216","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103056","7.6748","0.0003","7.8967","0.0003","9.8421","0.0005","96.682","0.002","103.357","0.003","101.659","0.002","559.99","0.04","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(2-trifluoromethylphenyl)pyrazinecarboxamide","","- C12 H8 F3 N3 O -","- C12 H8 F3 N3 O -","- C24 H16 F6 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0686","0.047","","","0.1158","0.1286","","","","","","1.072","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103057","5.8885","0.0006","7.5257","0.0009","13.2762","0.0016","78.349","0.007","86.46","0.008","70.146","0.008","541.95","0.11","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-trifluoromethylphenyl)pyrazinecarboxamide","","- C12 H8 F3 N3 O -","- C12 H8 F3 N3 O -","- C24 H16 F6 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0905","0.0571","","","0.1417","0.1672","","","","","","1.01","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103058","11.718","0.002","5.9726","0.001","13.474","0.002","90","","91.446","0.009","90","","942.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(4-fluorophenyl)pyrazinecarboxamide, P2~1~/c polymorph","","- C11 H8 F N3 O -","- C11 H8 F N3 O -","- C44 H32 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.1814","0.081","","","0.1829","0.2253","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103059","5.9666","0.0003","24.2205","0.0015","13.0262","0.0007","90","","91.72","0.003","90","","1881.62","0.18","120","2","120","2","","","","","","","","5","P 1 c 1","P -2yc","7","","N-(4-fluorophenyl)pyrazinecarboxamide, Pc polymorph","","- C11 H8 F N3 O -","- C11 H8 F N3 O -","- C88 H64 F8 N24 O8 -","8","4","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0675","0.0453","","","0.0961","0.1106","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103060","9.9121","0.0003","10.9457","0.0003","18.6827","0.0004","90","","92.026","0.002","90","","2025.71","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(3-chlorophenyl)pyrazinecarboxamide","","- C11 H8 Cl N3 O -","- C11 H8 Cl N3 O -","- C88 H64 Cl8 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0613","0.0364","","","0.084","0.0934","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103061","5.8636","0.0003","7.2433","0.0005","13.1459","0.0009","100.854","0.003","97.75","0.004","110.783","0.004","500.14","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-chlorophenyl)pyrazinecarboxamide","","- C11 H8 Cl N3 O -","- C11 H8 Cl N3 O -","- C22 H16 Cl2 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0633","0.0418","","","0.0936","0.1019","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103062","14.1667","0.0004","20.7513","0.0006","7.4516","0.0003","90","","90","","90","","2190.6","0.12","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-(2-methoxyphenyl)pyrazinecarboxamide","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C96 H88 N24 O16 -","8","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0622","0.0383","","","0.0884","0.0987","","","","","","1.046","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103063","6.9386","0.0002","8.582","0.0003","19.067","0.0006","90","","99.394","0.002","90","","1120.16","0.06","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(3-methoxyphenyl)pyrazinecarboxamide","","- C12 H13 N3 O3 -","- C12 H13 N3 O3 -","- C48 H52 N12 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0528","0.0423","","","0.1016","0.1094","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103064","3.6598","0.0002","21.7123","0.0017","13.1158","0.001","90","","91.281","0.005","90","","1041.96","0.13","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(2-nitrophenyl)pyrazinecarboxamide?","","- C11 H8 N4 O3 -","- C11 H8 N4 O3 -","- C44 H32 N16 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.1201","0.0601","","","0.1199","0.1404","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103065","7.3977","0.0004","10.7671","0.0005","15.2457","0.0004","90","","101.665","0.003","90","","1189.27","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2,6-dimethylphenyl)pyrazinecarboxamide","","- C13 H13 N3 O -","- C13 H13 N3 O -","- C52 H52 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0901","0.047","","","0.1025","0.1199","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103066","9.8054","0.0004","10.9355","0.0005","19.4805","0.0009","90","","103.474","0.002","90","","2031.34","0.16","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-(2,6-difluorophenyl)pyrazinecarboxamide","","- C11 H7 F2 N3 O -","- C11 H7 F2 N3 O -","- C88 H56 F16 N24 O8 -","8","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0622","0.0428","","","0.0987","0.1085","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103067","18.733","0.004","3.8502","0.0008","14.839","0.003","90","","99.472","0.003","90","","1055.7","0.4","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","N-(2-chloro-4-fluorophenyl)pyrazinecarboxamide","","- C11 H7 Cl F N3 O -","- C11 H7 Cl F N3 O -","- C44 H28 Cl4 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.6709","synchrotron","","0.0355","0.0341","","","0.0896","0.0908","","","","","","1.07","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103068","6.8885","0.0002","10.5369","0.0005","14.6683","0.0007","90","","99.008","0.003","90","","1051.54","0.08","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","N-(4-chloro-2-fluorophenyl)pyrazinecarboxamide","","- C11 H7 Cl F N3 O -","- C11 H7 Cl F N3 O -","- C44 H28 Cl4 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0709","0.0536","","","0.126","0.1363","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103069","10.4767","0.0005","14.593","0.0006","7.7136","0.0003","90","","93.433","0.003","90","","1177.19","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methyl-5-nitrophenyl)pyrazinecarboxamide","","- C12 H10 N4 O3 -","- C12 H10 N4 O3 -","- C48 H40 N16 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0907","0.0577","","","0.1394","0.153","","","","","","1.1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103070","12.1072","0.0004","14.2672","0.0005","12.7635","0.0004","90","","109.953","0.008","90","","2072.37","0.16","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(4-chlorophenyl)-10-phenyl-6,10-dihydro- 5H-benzo[h]pyrazolo[3,4-b]quinoline","","- C27 H20 Cl N3 -","- C27 H20 Cl N3 -","- C108 H80 Cl4 N12 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0895","0.0505","","","0.1117","0.1304","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103071","11.2274","0.0006","13.7079","0.0008","12.6935","0.0007","90","","95.731","0.003","90","","1943.82","0.19","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(3-pyridinyl)-10-phenyl-6,10- dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline","","- C26 H20 N4 -","- C26 H20 N4 -","- C104 H80 N16 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.133","0.0684","","","0.1156","0.1367","","","","","","1.026","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103072","11.1334","0.0003","11.4672","0.0002","17.627","0.0004","97.858","0.002","106.135","0.003","97.496","0.002","2107.66","0.09","118","2","118","2","","","","","","","","3","P -1","-P 1","2","","11-(4-methylphenyl)-10-methyl-8-phenyl-6,8-dihydro- 5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C28 H23 N3 -","- C28 H23 N3 -","- C112 H92 N12 -","4","2","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0578","0.0444","","","0.1003","0.1082","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103073","18.0854","0.0003","21.2296","0.0005","23.8007","0.0005","90","","108.258","0.001","90","","8678.1","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","11-(4-methoxyphenyl)-10-methyl-8-phenyl-6,8-dihydro- 5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C28 H23 N3 O -","- C28 H23 N3 O -","- C448 H368 N48 O16 -","16","4","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.2409","0.0963","","","0.1276","0.1688","","","","","","0.98","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103074","10.4716","0.0009","20.0027","0.0018","12.1529","0.0009","90","","107.818","0.004","90","","2423.4","0.4","120","2","120","2","","","","","","","","4","C 1 c 1","C -2yc","9","","11-(3,4,5-trimethoxyphenyl)-10-methyl-8-phenyl-6,8- dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C30 H27 N3 O3 -","- C30 H27 N3 O3 -","- C120 H108 N12 O12 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.1473","0.0546","","","0.108","0.1519","","","","","","1.076","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103075","11.356","0.0003","17.3507","0.0005","9.7577","0.0002","90","","97.262","0.002","90","","1907.18","0.08","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(4-pyridinyl)-10-phenyl-10H- benzo[h]pyrazolo[3,4-b]quinoline","","- C26 H18 N4 -","- C26 H18 N4 -","- C104 H72 N16 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0954","0.0496","","","0.1168","0.1419","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103076","6.922","0.001","6.501","0.001","11.262","0.001","90","","90.485","0.001","90","","506.77","0.12","100","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","BS5048","Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar","Charge-density studies of energetic materials: CL-20 and FOX-7","Acta Crystallographica Section B","2008","64","1","42","49","10.1107/S0108768107055292","","","","synchrotron","","0.0291","0.021","","","","0.0266","","","","","","2.0511","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103077","8.789","0.001","12.474","0.001","13.279","0.001","90","","106.578","0.001","90","","1395.3","0.2","100","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","BS5048","Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar","Charge-density studies of energetic materials: CL-20 and FOX-7","Acta Crystallographica Section B","2008","64","1","42","49","10.1107/S0108768107055292","","","","synchrotron","","0.0317","0.028","","","","0.033","","","","","","1.983","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103078","4.8499","0.0003","6.3694","0.0004","8.9106","0.0006","74.401","0.001","83.865","0.001","80.524","0.001","260.93","0.03","130","2","130","2","","","","","","","","6","P 1","P 1","1","Chlorothiazide","6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","1","1","BS5052","Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard","Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data","Acta Crystallographica Section B","2008","64","1","101","107","10.1107/S010876810705687X","","neutron","","Neutron","","","","","","","","","","2.624","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103079","9.4855","0.0003","8.3325","0.0002","15.1201","0.0004","90","","113.24","0.003","90","","1098.09","0.06","","","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Hydrochlorothiazide form II","6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide","","- C7 H8 Cl N3 O4 S2 -","- C7 H8 Cl N3 O4 S2 -","- C28 H32 Cl4 N12 O16 S8 -","4","1","BS5052","Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard","Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data","Acta Crystallographica Section B","2008","64","1","101","107","10.1107/S010876810705687X","","neutron","","Neutron","","","","","","","","","","2.81","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103080","10.9558","0.0005","10.9558","0.0005","10.9558","0.0005","90","","90","","90","","1315.02","0.1","15","","15","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0649","0.0596","","","0.0598","0.0599","","","","","","5.35","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103081","10.96","0.0007","10.96","0.0007","10.96","0.0007","90","","90","","90","","1316.53","0.15","50","","50","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag7.002 Ge I Se5 -","- Ag28.008 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71069","MoKα","","0.0493","0.0473","","","0.0328","0.0329","","","","","","4.78","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103082","10.9683","0.001","10.9683","0.001","10.9683","0.001","90","","90","","90","","1319.5","0.2","100","","100","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0577","0.055","","","0.0521","0.0521","","","","","","5.72","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103083","10.9913","0.0004","10.9913","0.0004","10.9913","0.0004","90","","90","","90","","1327.84","0.08","150","","150","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag10.368 Ge I Se5 -","- Ag41.472 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0482","0.0465","","","0.0346","0.0346","","","","","","5.2","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103084","10.9955","0.0007","10.9955","0.0007","10.9955","0.0007","90","","90","","90","","1329.37","0.15","200","","200","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag10.152 Ge I Se5 -","- Ag40.608 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.061","0.0586","","","0.0501","0.0501","","","","","","4.93","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103085","11.0256","0.0004","11.0256","0.0004","11.0256","0.0004","90","","90","","90","","1340.31","0.08","250","","250","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0686","0.0578","","","0.0807","0.0813","","","","","","2.92","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103086","11.034","0.005","11.034","0.005","11.034","0.005","90","","90","","90","","1343.4","1.1","325","","325","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag7.002 Ge I Se5 -","- Ag28.008 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0427","0.0407","","","0.0447","0.0447","","","","","","6.72","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103087","11.041","0.004","11.041","0.004","11.041","0.004","90","","90","","90","","1345.9","0.8","375","","375","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0471","0.0442","","","0.0405","0.0406","","","","","","6.9","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103088","11.052","0.01","11.052","0.01","11.052","0.01","90","","90","","90","","1350","2","425","","425","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0425","0.0388","","","0.0316","0.0316","","","","","","5.25","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103089","11.063","0.007","11.063","0.007","11.063","0.007","90","","90","","90","","1354","1.5","475","","475","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0464","0.0427","","","0.0354","0.0354","","","","","","6.1","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103090","10.2972","0.0006","10.2972","0.0006","7.069","0.0006","90","","90","","120","","649.12","0.08","298","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl2 O18 Pb10 -","- As6 Cl2 O18 Pb10 -","- As6 Cl2 O18 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.86","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103091","10.2055","0.0002","10.2055","0.0002","7.4483","0.0002","90","","90","","120","","671.83","0.03","298","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103092","10.2224","0.0003","10.2224","0.0003","7.4494","0.0002","90","","90","","120","","674.15","0.03","373","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.63","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103093","10.2323","0.0003","10.2323","0.0003","7.4533","0.0002","90","","90","","120","","675.81","0.03","423","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103094","10.2415","0.0003","10.2415","0.0003","7.4594","0.0002","90","","90","","120","","677.58","0.03","473","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.58","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104046","10.663","0.004","5.142","0.002","11.234","0.002","103.39","0.03","136.81","0.02","85.19","0.03","406.8","0.3","50","1","50","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 H4 O4 -","- C12 H16 O16 -","4","2","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.1588","Neutron","","0.038","","","","","0.052","","","","","","1.53","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104047","10.675","0.001","5.152","0.001","11.238","0.001","103.35","0.01","136.68","0.01","85.07","0.01","409.45","0.13","56","1","56","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 D4 O4 -","- C12 D16 O16 -","4","2","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.0411","Neutron","","0.036","","","","","0.049","","","","","","1.019","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104048","5.333","0.002","5.158","0.002","11.25","0.002","103.33","0.03","136.4","0.02","84.76","0.03","206.34","0.15","153","1","153","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 D4 O4 -","- C6 D8 O8 -","2","1","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.1588","Neutron","","0.034","","","","","0.04","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104049","4.991","0.0001","8.7145","0.0002","28.0411","0.0007","90","","90","","90","","1219.62","0.05","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-phenylalanine methyl ester","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0752","0.0419","","","0.0986","0.1161","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104050","4.9488","0.0002","8.6359","0.0006","27.6622","0.001","90","","90","","90","","1182.21","0.1","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-phenylalanine methyl ester","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0506","0.0385","","","0.0908","0.0959","","","","","","1.036","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104051","7.1582","0.0001","7.1582","0.0001","47.5286","0.0006","90","","90","","90","","2435.36","0.06","293","2","293","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","N-Acetyl-L-phenylalanine methyl ester hemihydrate","","- C24 H32 N2 O7 -","- C24 H32 N2 O7 -","- C96 H128 N8 O28 -","4","0.5","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0673","0.0446","","","0.1102","0.1192","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104052","7.09","0.0001","7.09","0.0001","47.1426","0.0005","90","","90","","90","","2369.77","0.05","150","2","150","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","N-Acetyl-L-phenylalanine methyl ester hemihydrate","","- C24 H32 N2 O7 -","- C24 H32 N2 O7 -","- C96 H128 N8 O28 -","4","0.5","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0386","0.0346","","","0.0903","0.0931","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104053","7.8195","0.0009","11.2145","0.0014","3.9462","0.0005","90","","90","","90","","346.05","0.07","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Pr2 S5 Sn -","- Pr2 S5 Sn -","- Pr4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0156","0.0131","","","0.0241","0.0245","","","","","","1.119","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104054","7.7721","0.0014","11.218","0.002","3.9272","0.0009","90","","90","","90","","342.4","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Nd2 S5 Sn -","- Nd2 S5 Sn -","- Nd4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0267","0.0261","","","0.0663","0.0668","","","","","","1.093","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104055","7.733","0.0017","11.29","0.002","3.8217","0.0009","90","","90","","90","","333.66","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Gd2 S5 Sn -","- Gd2 S5 Sn -","- Gd4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0276","0.0184","","","0.0253","0.0271","","","","","","0.869","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104056","7.717","0.002","11.246","0.0015","3.8056","0.0008","90","","90","","90","","330.27","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- S5 Sn Tb2 -","- S5 Sn Tb2 -","- S10 Sn2 Tb4 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0186","0.0155","","","0.0269","0.0276","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104057","5.42455","0.00013","11.952","0.0004","44.644","0.002","92.004","0.003","88.763","0.004","100.18","0.002","2846.8","0.17","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 SES","1,3-distearoyl-2-elaidoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C114 H216 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.99","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104058","5.41671","0.00015","12.1288","0.0006","41.535","0.003","88.341","0.006","92.085","0.006","99.95","0.003","2685.2","0.2","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C106 H200 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.03","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104059","5.4386","0.00005","12.18024","0.00015","41.596","0.0009","88.7263","0.0013","93.1027","0.0015","99.9736","0.001","2709.61","0.07","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C106 H204 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.699716","synchrotron","","","","","","","","","","3.64","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104060","5.4369","0.00011","11.8693","0.0004","44.737","0.002","92.09","0.003","88.668","0.004","100.286","0.002","2838.28","0.17","250","","295","","","","","","","","","3","P -1","-P 1","2","β-2 SSE","1,2-distearoyl-3-elaidoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C114 H216 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","2.08","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104061","5.41167","0.00015","11.139","0.0003","46.455","0.004","91.487","0.006","94.851","0.006","96.754","0.003","2769.1","0.3","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PSS","1-palmitoylglycerol-2,3-distearoyl","","- C55 H106 O6 -","- C55 H106 O6 -","- C110 H212 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","5.84","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104062","5.4368","0.0001","11.9241","0.0004","41.9311","0.0018","88.183","0.004","91.153","0.004","100.016","0.0018","2675.28","0.15","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PPS","1,2-dipalmitoyl-3-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C106 H204 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","1.25007","synchrotron","","","","","","","","","","4.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104063","5.4464","0.00012","12.1806","0.0006","41.9396","0.0017","89.89","0.006","91.675","0.006","100.441","0.002","2735.04","0.19","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C106 H200 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.52","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104064","5.45706","0.00015","12.1401","0.0005","37.369","0.002","92.323","0.005","89.791","0.005","100.448","0.003","2432.6","0.18","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 MMP","1,2-dimeristoyl-3-palmitoylglycerol","","- C47 H90 O6 -","- C47 H90 O6 -","- C94 H180 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104065","5.44421","0.00006","11.4534","0.0002","36.6924","0.001","90.791","0.003","95.527","0.002","97.1768","0.0012","2258.69","0.08","316","","316","","","","","","","","","3","P -1","-P 1","2","β-2 LMM","1-lauroyl-2,3-dimeristoylglycerol","","- C43 H82 O6 -","- C43 H82 O6 -","- C86 H164 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","1.25007","synchrotron","","","","","","","","","","1.58","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104066","5.46035","0.00009","12.1468","0.0003","33.0451","0.0009","96.186","0.003","87.054","0.003","100.48","0.0018","2141.5","0.09","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 LLM","1,2-dilauroyl-3-meristoylglycerol","","- C41 H78 O6 -","- C41 H78 O6 -","- C82 H156 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.800001","synchrotron","","","","","","","","","","6.55","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104067","22.7149","0.0005","5.65579","0.00019","85.11","0.004","90","","90.204","0.013","90","","10934.1","0.7","293","","293","","","","","","","","","3","I 1 2 1","I 2y","5","[1-2]β'~1~-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.5406","CuKα","","","","","","","","","","4.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104068","22.2531","0.0003","5.6339","0.00014","85.263","0.004","90","","90.797","0.003","90","","10688.5","0.6","250","","250","","","","","","","","","3","I 1 2 1","I 2y","5","[1_2]β'~1~-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","0.79948","synchrotron","","","","","","","","","","3.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104069","22.988","0.0014","5.6407","0.0005","86.265","0.007","90","","93.523","0.012","90","","11164.7","1.5","298","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2_3]β~1~'-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104070","22.7505","0.001","5.6498","0.0005","86.746","0.005","90","","93.968","0.011","90","","11123.2","1.3","297","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2-3]β'~1~-2 SPP","1-steraoyl-2,3-dipalmitoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","2.78","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104071","22.6508","0.0006","5.6532","0.0003","89.462","0.004","90","","90.012","0.006","90","","11455.6","0.9","297","","297","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","[1_2]β~0~'-2 PSS","1-palmitoyl-2,3-disteraoylglycerol","","- C55 H106 O6 -","- C55 H106 O6 -","- C440 H848 O48 -","8","1","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.09","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104072","10.5381","0.0008","15.7519","0.0014","22.626","0.002","90","","90","","90","","3755.8","0.6","120","","120","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide","","- C20 H26 N O2 P -","- C20 H26 N O2 P -","- C160 H208 N8 O16 P8 -","8","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.50606","synchrotron","","0.062","0.0515","","0.063","0.0517","0.0517","","","","","","0.9846","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104073","6.7231","0.0005","11.9766","0.0006","23.6865","0.0016","97.644","0.003","93.038","0.002","98.742","0.002","1863.1","0.2","120","","120","","","","","","","","","5","P -1","-P 1","2","","(2S,4S,5R)and(2R,4R,5S)-3-tert-butyl-2-ethyl-4,5- diphenyl-[1,3,2]-oxazaphospholidine2-oxide","","- C20 H26 N O2 P -","- C20 H26 N O2 P -","- C80 H104 N4 O8 P4 -","4","2","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.50606","synchrotron","","0.0703","0.0497","","0.0783","0.0533","0.0533","","","","","","1.0621","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104074","6.411","0.002","16.206","0.004","21.242","0.005","90","","99.51","0.02","90","","2176.6","1","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2S,4S,5R)-3-tert-butyl-2-[(1S)-1-?uoro-1-methyl- 2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2- oxide","","- C22 H27 F N O3 P -","- C22 H27 F N O3 P -","- C88 H108 F4 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3243","0.1284","","0.3047","0.1439","0.1439","","","","","","1.0958","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104075","19.252","0.002","6.584","0.001","17.295","0.002","90","","101.73","0.02","90","","2146.4","0.5","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2R,4R,5S)-3-tert-butyl-2-[(1S)-1-fluoro-1-methyl- 2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2- oxide.","","- C22 H27 F N O3 P -","- C22 H27 F N O3 P -","- C88 H108 F4 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3013","0.1129","","0.3198","0.1262","0.1262","","","","","","1.1832","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104076","12.109","0.003","14.047","0.003","13.206","0.006","90","","111.48","0.03","90","","2090.3","1.2","175","","175","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2R,4R,5S)-3-tert-butyl-2-[(1R)-1-methyl-2-oxo- propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide","","- C22 H28 N O3 P -","- C22 H28 N O3 P -","- C88 H112 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.2123","0.0599","","0.134","0.0649","0.0649","","","","","","1.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104077","10.284","0.002","21.262","0.004","12.768","0.002","90","","119.04","0.02","90","","2440.8","0.9","175","","175","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2R,4S,5R)-3-tert-butyl-2-benzyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide","","- C25 H28 N O2 P -","- C25 H28 N O2 P -","- C100 H112 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.239","0.0846","","0.2384","0.0913","0.0913","","","","","","1.1637","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104078","10.0104","0.0003","8.1056","0.0001","12.5372","0.0003","90","","109.717","0.005","90","","957.63","0.05","175","","175","","","","","","","","","5","P 1 21 1","P 2yb","4","","(2R,3S,5S)-3,5-diphenyl-2-(4-methoxyphenyl)- [1,4,2]-oxazaphosphorinane2-oxide","","- C22 H22 N O3 P -","- C22 H22 N O3 P -","- C44 H44 N2 O6 P2 -","2","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.0765","0.0484","","0.051","0.0456","0.0456","","","","","","1.109","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104079","5.6212","0.0006","25.714","0.002","13.561","0.002","90","","90","","90","","1960.2","0.4","175","","175","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(2S,3S,5S)-2,3,5-triphenyl-[1,4,2]-oxazaphosphorinane 2-oxide","","- C21 H20 N O2 P -","- C21 H20 N O2 P -","- C84 H80 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3612","0.1305","","0.1825","0.1191","0.1191","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104080","5.3914","0.0002","11.7559","0.0004","21.6032","0.0008","90","","90","","90","","1369.23","0.09","175","","175","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(2R,3S,5S)-3,5-diphenyl-[1,4,2]-oxazaphosphorinane 2-oxide.","","- C15 H16 N O2 P -","- C15 H16 N O2 P -","- C60 H64 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.109","0.0275","","0.044","0.0293","0.0293","","","","","","1.1073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104081","13.11563","0.00004","21.32201","0.00006","11.75591","0.00003","90","","113.99","0.0001","90","","3003.57","0.015","298","1","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-spiro(cycloheptane)-4-thiono-[5,6,7,8]-tetrahydro-(1H,4H)-3,1-cyclo- heptatiazine","","- C15 H23 N S2 -","- C15 H23 N S2 -","- C120 H184 N8 S16 -","8","2","KD5017","Avila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Fitch, Andrew N.; Brunelli, Michela","Molecular and crystalline structure of cycloheptanespiro-3'(4'<i>H</i>)-6',7',8',9'-tetrahydrocyclohexa[<i>b</i>][1,4]thiazole-2'(5'<i>H</i>)-thione from powder synchrotron X-ray diffraction data","Acta Crystallographica Section B","2008","64","2","217","222","10.1107/S0108768108000190","","","1.25248","Synchrotron","","","","","","","","","","2.51","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104082","5.99898","0.00007","10.37797","0.00019","14.8658","0.0003","90","","91.384","0.002","90","","925.23","0.03","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba3 Ca O9 Sb2 -","- Ba3 Ca O9 Sb2 -","- Ba12 Ca4 O36 Sb8 -","4","0.5","KD5019","Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.","Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations","Acta Crystallographica Section B","2008","64","2","154","159","10.1107/S0108768108005041","","","1.18228","synchrotron","","","","","","","","","","1.96","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104083","6.08467","0.00015","6.08608","0.00015","15.1934","0.0003","89.175","0.002","88.485","0.002","119.743","0.0011","488.1","0.02","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- Ba3 O9 Sb2 Sr -","- Ba3 O9 Sb2 Sr -","- Ba6 O18 Sb4 Sr2 -","2","1","KD5019","Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.","Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations","Acta Crystallographica Section B","2008","64","2","154","159","10.1107/S0108768108005041","","neutron","1.59725","neutron","","","","","","","","","","0.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104084","8.3661","0.0005","12.2534","0.0006","15.8692","0.0008","69.052","0.005","89.258","0.004","71.378","0.005","1430.29","0.15","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0475","0.0361","","","0.0943","0.1024","","","","","","0.988","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104085","8.3411","0.0007","12.2228","0.0011","15.8547","0.0019","69.022","0.01","89.222","0.008","71.433","0.008","1421.5","0.3","250","1","250","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0499","0.0351","","","0.0826","0.0893","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104086","8.293","0.0005","12.173","0.0008","15.7892","0.0014","68.837","0.007","89.261","0.006","71.456","0.006","1399.9","0.2","200","1","200","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C27.998 H28 Cl2 Pt S2 -","- C55.996 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0424","0.0343","","","0.084","0.0879","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104087","8.2603","0.0004","12.1587","0.0007","15.7688","0.001","68.644","0.005","89.262","0.005","71.368","0.005","1388.04","0.15","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C27.996 H28 Cl2 Pt S2 -","- C55.992 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0252","0.0203","","","0.0498","0.0515","","","","","","0.975","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104088","8.2487","0.0003","12.1346","0.0006","15.7583","0.001","68.528","0.006","89.499","0.004","71.565","0.004","1382.26","0.14","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0248","0.0214","","","0.0534","0.0545","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104089","28.6839","0.0011","15.5752","0.0006","12.7019","0.0005","90","","102.584","0.003","90","","5538.3","0.4","295","1","295","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0687","0.0456","","","0.1132","0.1256","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104090","28.5503","0.001","15.5016","0.0006","12.6508","0.0005","90","","102.56","0.003","90","","5464.9","0.4","250","1","250","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0493","0.0305","","","0.0738","0.0787","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104091","28.4657","0.0009","15.4653","0.0006","12.6114","0.0005","90","","102.499","0.003","90","","5420.3","0.4","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0429","0.0297","","","0.0739","0.0781","","","","","","1.014","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104092","28.3708","0.0009","15.4372","0.0006","12.5812","0.0005","90","","102.432","0.003","90","","5380.9","0.3","150","1","150","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0346","0.0256","","","0.0623","0.0647","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104093","28.3057","0.0008","15.3972","0.0006","12.5488","0.0005","90","","102.259","0.003","90","","5344.4","0.3","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0388","0.0316","","","0.0782","0.0812","","","","","","1.007","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104094","4.8395","","4.5531","","10.8583","","90","","98.124","","90","","236.859","","300","","293","","","","","","","","","3","X2/m","","","","","","- Ca2 Co2.496 O6.117 -","","","2","","SN5060","Muguerra, Hervé; Grebille, Dominique; Bourée, Françoise","Disordered misfit [Ca~2~CoO~3~][CoO~2~]~1.62~ structure revisited <i>via</i> a new intrinsic modulation","Acta Crystallographica Section B","2008","64","2","144","153","10.1107/S0108768108001213","","","0.71069","MoKα","","0.0629","0.0327","","","0.0294","0.0322","","","","","","1.66","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104095","5.5279","0.0002","5.2994","0.0002","11.7841","0.0001","90","","90","","91.1388","0.0005","345.142","0.018","273","","293","","","","","","","","","4","I2/b(\a\b0)00","","","KSm(MoO4)2","potassium samarium molybdenum oxide","","- K Mo2 O8 Sm -","- K Mo2 O8 Sm -","- K2 Mo4 O16 Sm2 -","2","","SN5063","Arakcheeva, Alla; Pattison, Philip; Chapuis, Gervais; Rossell, Marta; Filaretov, Andrey; Morozov, Vladimir; Van Tendeloo, Gustaaf","KSm(MoO~4~)~2~, an incommensurately modulated and partially disordered scheelite-like structure","Acta Crystallographica Section B","2008","64","2","160","171","10.1107/S0108768108001870","","","0.7114","synchrotron","","0.0139","0.0139","","","0.016","0.016","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104096","3.8466","0.0001","25.1521","0.0012","12.9802","0.0006","90","","92.545","0.003","90","","1254.6","0.09","120","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2,2'-dihydroxy-4,4'-dimethoxybenzophenone","","","- C15 H14 O5 -","- C15 H14 O5 -","- C60 H56 O20 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0472","","","","0.1188","","","","","","0.992","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104097","16.8519","0.0006","8.0488","0.0003","14.306","0.0005","90","","104.639","0.0018","90","","1877.44","0.12","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4,4'-bis(diethylamino)benzophenone","","","- C21 H28 N2 O -","- C21 H28 N2 O -","- C84 H112 N8 O4 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0468","","","","0.1217","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104098","24.4619","0.0009","7.3737","0.0002","12.3961","0.0004","90","","115.019","0.002","90","","2026.14","0.12","120","2","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","3,4-Dihydroxybenzophenone","","","- C13 H10 O3 -","- C13 H10 O3 -","- C104 H80 O24 -","8","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0475","","","","0.1139","","","","","","1.029","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104099","4.0462","0.0001","20.2165","0.0006","11.8058","0.0003","90","","90.929","0.002","90","","965.59","0.04","120","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","3-Hydroxybenzophenone","","","- C13 H10 O2 -","- C13 H10 O2 -","- C52 H40 O8 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0744","","","","0.216","","","","","","1.168","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104100","23.3058","0.0011","5.577","0.0002","8.2847","0.0004","90","","90","","90","","1076.82","0.08","120","2","","","","","","","","","","4","P c a 21","P 2c -2ac","29","4-Chloro-4'-hydroxybenzophenone","","","- C13 H9 Cl O2 -","- C13 H9 Cl O2 -","- C52 H36 Cl4 O8 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0381","","","","0.085","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104101","7.8897","0.0003","9.5581","0.0004","16.1101","0.0005","90","","96.416","0.002","90","","1207.26","0.08","120","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-Amino-2',5-dichlorobenzophenone","","","- C13 H9 Cl2 N O -","- C13 H9 Cl2 N O -","- C52 H36 Cl8 N4 O4 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0403","","","","0.1027","","","","","","1.034","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104102","10.266","0.002","12.773","0.002","8.4459","0.0016","90","","112.86","0.02","90","","1020.5","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0584","0.0409","","","0.1054","0.1214","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104103","10.274","0.002","12.774","0.002","8.446","0.002","90","","112.99","0.03","90","","1020.4","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0589","0.042","","","0.1105","0.1239","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104104","10.285","0.002","12.791","0.002","8.4484","0.0018","90","","113.05","0.03","90","","1022.7","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0662","0.0479","","","0.1335","0.1477","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104105","10.2848","0.0019","12.8104","0.0018","8.4443","0.0015","90","","113.05","0.02","90","","1023.7","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0785","0.0553","","","0.1621","0.1778","","","","","","1.133","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104106","10.2834","0.0016","12.8132","0.0015","8.4441","0.0012","90","","112.961","0.018","90","","1024.5","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0827","0.0601","","","0.1737","0.1864","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104107","10.2742","0.0015","12.8086","0.0015","8.45","0.0012","90","","112.999","0.017","90","","1023.6","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1042","0.06","","","0.1669","0.1945","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104108","10.264","0.002","12.8929","0.0019","8.4043","0.0017","90","","112.34","0.02","90","","1028.7","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1135","0.076","","","0.2198","0.2434","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104109","10.263","0.003","12.903","0.003","8.397","0.002","90","","112.26","0.03","90","","1029.1","0.5","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1327","0.0875","","","0.2551","0.2892","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104110","10.1383","0.0017","12.9555","0.0013","8.411","0.0012","90","","111.894","0.017","90","","1025.1","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1964","0.1149","","","0.3291","0.3908","","","","","","1.253","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104111","9.961","0.005","12.976","0.004","8.504","0.002","90","","111.86","0.04","90","","1020.1","0.7","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1787","0.1207","","","0.3311","0.368","","","","","","1.16","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104112","9.8457","0.0013","12.9974","0.0013","8.5319","0.0011","90","","111.891","0.015","90","","1013.1","0.2","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0992","0.0552","","","0.1512","0.1775","","","","","","1.003","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104113","12.8559","0.0006","13.5462","0.0007","17.4215","0.0009","75.39","0.004","83.254","0.004","82.771","0.004","2900.9","0.3","120","2","120","2","","","","","","","","4","P 1","P 1","1","","bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate","","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","- C132 H184 N4 O16 -","2","2","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.1391","0.0777","","","0.1209","0.1464","","","","","","1.019","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104114","6.8044","0.0005","12.887","0.0009","17.0661","0.0011","94.431","0.006","97.935","0.006","97.341","0.005","1463.14","0.18","180","2","180","2","","","","","","","","4","P 1","P 1","1","","bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate","","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","1","1","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.0863","0.0499","","","0.1073","0.1235","","","","","","0.927","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104115","31.731","0.006","7.727","0.002","11.017","0.002","90","","106.28","0.03","90","","2592.9","1","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","bis(23-methoxycarbonyl-24-nor-5beta-cholan -3alpha-yl)terephtalate","","- C58 H86 O8 -","- C58 H86 O8 -","- C116 H172 O16 -","2","0.5","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","1.54178","CuKα","","0.2717","0.0459","","","0.0919","0.1372","","","","","","0.859","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104116","7.7755","0.0009","9.8697","0.0011","17.754","0.002","103.04","0.013","101.086","0.01","90.463","0.009","1300.7","0.3","130","2","130","2","","","","","","","","4","P 1","P 1","1","","bis(23-methoxycarbonyl-24-nor-5beta-cholan-3alpha-yl) piperazine 1,4-dicarboxylate","","- C56.5 H92 N2 O8.5 -","- C56.5 H92 N2 O8.5 -","- C56.5 H92 N2 O8.5 -","1","1","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.1343","0.07","","","0.1326","0.1589","","","","","","0.984","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104117","8.9141","0.0018","10.448","0.002","12.291","0.003","78.688","0.004","81.562","0.004","72.798","0.003","1067.4","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","isocyanatobis(1,10-phenanthroline)copper(II) bromide","","- C25 H16 Br Cu N5 O -","- C25 H16 Br Cu N5 O -","- C50 H32 Br2 Cu2 N10 O2 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0514","0.0385","","","0.0873","0.0926","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104118","10.2373","0.0004","11.3628","0.0004","19.1037","0.0007","86.697","0.001","75.884","0.001","67.744","0.001","1993.07","0.13","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","azidobis(1,10-phenanthroline)copper(II) tetraphenylborate monohydrate","","- C48 H36 B Cu N7 O -","- C48 H36 B Cu N7 O -","- C96 H72 B2 Cu2 N14 O2 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.1166","0.069","","","0.148","0.1818","","","","","","1.129","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104119","7.7515","0.0006","9.916","0.0008","15.275","0.0012","100.01","0.001","103.347","0.001","99.527","0.001","1098.78","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","azidobis(di-2-pyridylamine)copper(II) nitrate monohydrate","","- C20 H20 Cu N10 O4 -","- C20 H20 Cu N10 O4 -","- C40 H40 Cu2 N20 O8 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0432","0.0364","","","0.0883","0.0921","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104120","13.436","0.0005","8.388","0.0003","22.575","0.0005","90","","118.147","0.0019","90","","2243.35","0.13","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","azidobis(di-2-pyridylamine)copper(II) perchlorate","","- C20 H18 Cl Cu N9 O4 -","- C20 H18 Cl Cu N9 O4 -","- C80 H72 Cl4 Cu4 N36 O16 -","4","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0627","0.0446","","","0.1115","0.1254","","","","","","1.035","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104121","5.5133","0.0001","5.4759","0.0006","7.7585","0.0009","90","","90","","90","","234.23","0.04","298","","298","","","","","","","","","3","P b n m","-P 2c 2ab","62","Lanthanum Chromium trioxide","","","- Cr La O3 -","- Cr La O3 -","- Cr4 La4 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0182","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104122","4.958","0.001","4.958","0.001","13.59","0.03","90","","90","","120","","289.3","0.6","298","","298","","","","","","","","","2","R -3 c","-R 3 2""c","167","Chromium Oxide","","","- Cr2 O3 -","- Cr6 O9 -","- Cr12 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0182","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2104123","5.5094","0.0009","5.474","0.0001","7.7536","0.0008","90","","90","","90","","233.84","0.05","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.7 La Ni0.3 O3 -","- Cr0.7 La Ni0.3 O3 -","- Cr2.8 La4 Ni1.2 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0179","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104124","5.518","0.0001","5.4735","0.0003","7.7529","0.0005","90","","90","","90","","234.16","0.02","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.4 La Ni0.6 O3 -","- Cr0.4 La Ni0.6 O3 -","- Cr1.6 La4 Ni2.4 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0162","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104125","5.5032","0.0002","5.4612","0.0006","7.7407","0.0007","90","","90","","90","","232.64","0.03","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.3 La Ni0.7 O3 -","- Cr0.3 La Ni0.7 O3 -","- Cr1.2 La4 Ni2.8 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0308","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104126","5.4831","0.0002","5.4831","0.0002","13.2091","0.0003","90","","90","","120","","343.919","0.019","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.3 La Ni0.7 O3 -","- Cr0.9 La3 Ni2.1 O9 -","- Cr1.8 La6 Ni4.2 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0308","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104127","5.4809","0.0003","5.4809","0.0003","13.207","0.0005","90","","90","","120","","343.59","0.03","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.2 La Ni0.8 O3 -","- Cr0.6 La3 Ni2.4 O9 -","- Cr1.2 La6 Ni4.8 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0195","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104128","5.4747","0.0006","5.4747","0.0006","13.199","0.0003","90","","90","","120","","342.6","0.05","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.1 La Ni0.9 O3 -","- Cr0.3 La3 Ni2.7 O9 -","- Cr0.6 La6 Ni5.4 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0213","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104129","5.4561","0.0001","5.4561","0.0001","13.1432","0.0003","90","","90","","120","","338.841","0.012","298","","298","","","","","","","","","3","R -3 c","-R 3 2""c","167","Lanthanum Nickel trioxide","","","- La Ni O3 -","- La3 Ni3 O9 -","- La6 Ni6 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0221","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104130","9.1295","0.0003","9.1295","0.0003","9.1295","0.0003","90","","90","","90","","760.92","0.04","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium trifluorotrioxomolybdate(VI)","ammonium trifluorotrioxomolybdate(VI)","","- F3 H12 Mo N3 O3 -","- F2.94 H11.96 Mo0.96 N2.96 O2.94 -","- F11.76 H47.84 Mo3.84 N11.84 O11.76 -","4","0.0208333","BP5011","Udovenko, A. A.; Laptash, N. M.","Orientational disorder in crystals of (NH~4~)~3~MoO~3~F~3~ and (NH~4~)~3~WO~3~F~3~","Acta Crystallographica Section B","2008","64","3","305","311","10.1107/S0108768108010288","","","0.71073","MoKα","","0.018","0.0174","","","0.0518","0.0526","","","","","","1.243","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104131","9.1563","0.0003","9.1563","0.0003","9.1563","0.0003","90","","90","","90","","767.64","0.04","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium trifluorotrioxotungstate(VI)","ammonium trifluorotrioxotungstate(VI)","","- F3 H12 N3 O3 W -","- F2.94 H11.96 N2.96 O2.94 W0.96 -","- F11.76 H47.84 N11.84 O11.76 W3.84 -","4","0.0208333","BP5011","Udovenko, A. A.; Laptash, N. M.","Orientational disorder in crystals of (NH~4~)~3~MoO~3~F~3~ and (NH~4~)~3~WO~3~F~3~","Acta Crystallographica Section B","2008","64","3","305","311","10.1107/S0108768108010288","","","0.71073","MoKα","","0.009","0.009","","","0.0186","0.0186","","","","","","1.197","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104132","4.633","0.005","8.4","0.001","6.577","0.003","90","","100.37","0.06","90","","251.8","0.3","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","epoxide or oxirane","","","- C2 H4 O -","- C2 H4 O -","- C8 H16 O4 -","4","1","BS5059","Grabowsky, Simon; Weber, Manuela; Buschmann, Jürgen; Luger, Peter","Experimental electron density study of ethylene oxide at 100K","Acta Crystallographica Section B","2008","64","3","397","400","10.1107/S0108768108010197","","","0.71068","MoKα","","0.056","0.03","","","","0.046","","","","","","1.327","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104133","3.9208","0.0002","6.7547","0.0004","4.0945","0.0002","90","","89.811","0.004","90","","108.437","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.188 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0588","0.0566","","","0.0304","0.0304","","","3.99","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104134","3.9206","0.0002","6.7543","0.0004","4.09383","0.00019","90","","89.813","0.004","90","","108.408","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.188 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.054","0.0531","","","0.0304","0.0304","","","3.85","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104135","3.9203","0.00018","6.7532","0.0003","4.09406","0.00016","90","","89.813","0.003","90","","108.388","0.008","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.186 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0481","0.0477","","","0.0269","0.0269","","","3.88","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104136","3.9198","0.0002","6.7518","0.0004","4.0941","0.0002","90","","89.813","0.004","90","","108.353","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.182 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0625","0.0612","","","0.0362","0.0362","","","4.01","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104137","3.9183","0.0002","6.7475","0.0004","4.0932","0.0002","90","","89.813","0.004","90","","108.218","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.171 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0621","0.0594","","","0.0366","0.0367","","","4.14","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104138","3.9142","0.0002","6.7363","0.0004","4.0917","0.0002","90","","89.81","0.004","90","","107.886","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.14 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0615","0.0544","","","0.0362","0.0362","","","4.15","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104139","3.9117","0.0002","6.7296","0.0003","4.09129","0.00019","90","","89.805","0.004","90","","107.699","0.009","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.125 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0623","0.0579","","","0.0307","0.0308","","","3.97","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104140","3.9113","0.0003","6.729","0.0005","4.0912","0.0002","90","","89.805","0.005","90","","107.676","0.013","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.122 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0611","0.0558","","","0.0317","0.0318","","","3.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104141","3.8901","0.001","6.6544","0.0011","4.098","0.0008","90","","89.74","0.02","90","","106.08","0.04","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0611","0.0558","","","0.0317","0.0318","","","3.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104142","3.82123","0.00002","3.82123","0.00002","22.96371","0.00012","90","","90","","90","","335.311","0.003","298.7","","298.7","","","","","","","","","4","I 4/m m m","-I 4 2","139","samarium titanium oxysulfide","samarium titanium oxysulfide","","- O9.84 S4 Sm4 Ti4 -","- O9.84 S4 Sm4 Ti4 -","- O9.84 S4 Sm4 Ti4 -","1","0.03125","OG5028","Yashima, Masatomo; Ogisu, Kiyonori; Domen, Kazunari","Structure and electron density of oxysulfide Sm~2~Ti~2~S~2~O~4.9~, a visible-light-responsive photocatalyst","Acta Crystallographica Section B","2008","64","3","291","298","10.1107/S0108768108007532","","","1.20643","synchrotron","","","","","","","","","","1.56","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104143","4.8462","0.0019","13.901","0.006","16.316","0.007","90","","90","","90","","1099.2","0.8","20","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Thymidine","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","SN5064","Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter","Comparative experimental electron density and electron localization function study of thymidine based on 20K X-ray diffraction data","Acta Crystallographica Section B","2008","64","3","363","374","10.1107/S0108768108005776","","","0.7107","MoKα","","0.019","0.016","","","","0.019","","","","","","0.936","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104144","11.3021","0.0007","6.4657","0.0004","5.0435","0.0003","90","","90","","90","","368.56","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.17 Co0.83 Ge O4 -","- Ca1.17 Co0.83 Ge O4 -","- Ca4.68 Co3.32 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0286","","","","0.0696","","","","","","1.359","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104145","11.3919","0.0007","6.78","0.0004","5.2424","0.0003","90","","90","","90","","404.91","0.04","293","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca2 Ge O4 -","- Ca8 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0187","","","","0.0418","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104146","11.3919","0.0007","6.78","0.0004","5.2424","0.0003","90","","90","","90","","404.91","0.04","295","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca1.99 Ge O4 -","- Ca7.96 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0178","","","","0.0441","","","","","","1.243","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104147","11.326","0.0007","6.5604","0.0004","5.1069","0.0003","90","","90","","90","","379.46","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.14 Ge Mn0.86 O4 -","- Ca1.14 Ge Mn0.86 O4 -","- Ca4.56 Ge4 Mn3.44 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0234","","","","0.0578","","","","","","1.159","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104148","11.3256","0.0007","6.5643","0.0004","5.1098","0.0003","90","","90","","90","","379.89","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.17 Ge Mn0.83 O4 -","- Ca1.17 Ge Mn0.83 O4 -","- Ca4.68 Ge4 Mn3.32 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.021","","","","0.0495","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104149","11.2916","0.0007","6.4405","0.0004","5.0251","0.0003","90","","90","","90","","365.44","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.16 Ge Mg0.83 O4 -","- Ca1.16 Ge Mg0.84 O4 -","- Ca4.64 Ge4 Mg3.36 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0223","","","","0.0512","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104150","11.2923","0.0007","6.4369","0.0004","5.0246","0.0003","90","","90","","90","","365.23","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.11 Co0.89 Ge O4 -","- Ca1.11 Co0.89 Ge O4 -","- Ca4.44 Co3.56 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0199","","","","0.047","","","","","","1.146","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104151","11.2873","0.0007","6.4369","0.0004","5.0245","0.0003","90","","90","","90","","365.06","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.11 Co0.89 Ge O4 -","- Ca1.11 Co0.89 Ge O4 -","- Ca4.44 Co3.56 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.021","","","","0.0489","","","","","","1.197","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104152","11.3391","0.0007","6.6035","0.0004","5.1326","0.0003","90","","90","","90","","384.32","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.31 Ge Mn0.69 O4 -","- Ca1.31 Ge Mn0.69 O4 -","- Ca5.24 Ge4 Mn2.76 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0204","","","","0.0454","","","","","","1.243","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104153","11.2882","0.0007","6.4309","0.0004","5.0223","0.0003","90","","90","","90","","364.59","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.07 Ge Mg0.93 O4 -","- Ca1.07 Ge Mg0.93 O4 -","- Ca4.28 Ge4 Mg3.72 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0259","","","","0.0536","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104154","11.3923","0.0008","6.7854","0.0008","5.2388","0.0004","90","","90","","90","","404.97","0.06","295","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca1.999 Ge O4 -","- Ca7.996 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0241","","","","0.0632","","","","","","1.205","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104155","7.35565","0.00017","8.15934","0.00011","4.53932","0.00011","90","","90","","90","","272.437","0.01","5","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","germane","perdeuterogermane","","- D4 Ge -","- D4 Ge -","- D16 Ge4 -","4","1","WS5063","Maley, Iain J.; Brown, Daniel H.; Ibberson, Richard M.; Pulham, Colin R.","Solid-state structures of the covalent hydrides germane and stannane","Acta Crystallographica Section B","2008","64","3","312","317","10.1107/S0108768108010379","","neutron","","time-of-flightneutron","","","","","","","","","","1.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104156","8.87431","0.00014","4.54743","0.00007","8.75705","0.00012","90","","119.288","0.001","90","","308.219","0.009","5","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","stannane","perdeuterostannane","","- D4 Sn -","- D4 Sn -","- D16 Sn4 -","4","0.5","WS5063","Maley, Iain J.; Brown, Daniel H.; Ibberson, Richard M.; Pulham, Colin R.","Solid-state structures of the covalent hydrides germane and stannane","Acta Crystallographica Section B","2008","64","3","312","317","10.1107/S0108768108010379","","neutron","","time-of-flightneutron","","","","","","","","","","2.03","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104157","21.1698","0.0018","21.1698","0.0018","16.059","0.003","90","","90","","90","","7197","1.6","100","2","100","2","","","","","","","","4","I 41","I 4bw","80","Octakis(trivinylsilyl)octasilicate","","","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","- C192 H288 O80 Si64 -","4","0.5","WS5065","Slebodnick, Carla; Angel, Ross J.; Hanson, Brian E.; Agaskar, Pradyot A.; Soler, Tatiana; Falvello, Larry R.","Disorder and pseudo-symmetry in octakis(trivinylsilyl)octasilicate","Acta Crystallographica Section B","2008","64","3","330","337","10.1107/S0108768108010227","","","0.71073","MoKα","","0.1067","0.0597","","","0.1168","0.1367","","","","","","0.963","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104158","15.004","0.0006","15.004","0.0006","7.9872","0.0005","90","","90","","90","","1798.08","0.15","100","2","100","2","","","","","","","","4","I 4","I 4","79","Octakis(trivinylsilyl)octasilicate","","","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","1","0.125","WS5065","Slebodnick, Carla; Angel, Ross J.; Hanson, Brian E.; Agaskar, Pradyot A.; Soler, Tatiana; Falvello, Larry R.","Disorder and pseudo-symmetry in octakis(trivinylsilyl)octasilicate","Acta Crystallographica Section B","2008","64","3","330","337","10.1107/S0108768108010227","","","0.71073","MoKα","","0.0618","0.0614","","","0.1518","0.152","","","","","","1.232","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104159","16.023","0.003","7.7678","0.0018","5.1004","0.0013","90","","90","","90","","634.8","0.2","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1548","0.1045","","0.2631","0.2355","0.2631","","","","","","1.0463","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104160","15.992","0.002","7.7558","0.0012","5.0941","0.0009","90","","90","","90","","631.83","0.17","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1843","0.1483","","0.284","0.2568","0.284","","","","","","1.1595","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104161","15.879","0.006","7.705","0.003","5.084","0.002","90","","90","","90","","622","0.4","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1827","0.1147","","0.2489","0.2115","0.2489","","","","","","1.0373","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104162","15.679","0.011","7.628","0.006","5.023","0.005","90","","90","","90","","600.7","0.9","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1541","0.1073","","0.2431","0.2232","0.2431","","","","","","1.0409","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104163","15.45","0.008","7.55","0.006","4.972","0.005","90","","90","","90","","580","0.8","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1119","0.0773","","0.1776","0.1639","0.1776","","","","","","1.0206","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104164","15.328","0.007","7.497","0.005","4.941","0.004","90","","90","","90","","567.8","0.6","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1362","0.0909","","0.1881","0.181","0.1881","","","","","","1.093","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104165","15.191","0.008","7.455","0.005","4.882","0.004","90","","90","","90","","552.9","0.7","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1658","0.1143","","0.1827","0.1707","0.1827","","","","","","1.0975","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104166","7.2155","0.0015","6.2725","0.0012","10.828","0.002","90","","90","","90","","490.07","0.17","130","2","130","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C16 H16 N8 O8 -","4","0.5","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0582","0.0416","","","0.0995","0.1178","","","","","","1.133","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104167","12.451","0.0004","8.5089","0.0003","18.0764","0.0005","90","","90","","90","","1915.09","0.11","130","2","130","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H8 N2 O4 -","- C8 H8 N2 O4 -","- C64 H64 N16 O32 -","8","1","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0413","0.0286","","","0.0704","0.078","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104168","5.784","0.0014","7.3241","0.0018","10.229","0.003","106.26","0.02","105.3","0.02","96.55","0.02","392.9","0.19","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H12 N2 O4 -","- C18 H12 N2 O4 -","- C18 H12 N2 O4 -","1","0.5","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0931","0.0412","","","0.0959","0.1126","","","","","","0.865","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104169","8.6112","0.0003","9.8185","0.0003","11.7898","0.0003","90","","90","","90","","996.82","0.05","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C8 H8 N2 O4 -","- C8 H8 N2 O4 -","- C32 H32 N8 O16 -","4","1","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0394","0.0346","","","0.0927","0.0989","","","","","","1.061","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104170","5.857","0.004","3.361","0.003","6.355","0.005","90","","107.96","0.05","90","","119","0.17","293","","293","","","","","","","","","4","C2/m(0\b0)s0","","","","","","- Al0.256 In1.044 O3.35 Ti0.7 -","- Al0.256 In1.044 O3.3502 Ti0.7 -","- Al0.512 In2.088 O6.7004 Ti1.4 -","2","","CK5031","Bereciartua, P. J.; Zuñiga, F. J.; Breczewski, T.","Incommensurate structure of InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]: comparison between modulated and composite models","Acta Crystallographica Section B","2008","64","4","405","416","10.1107/S0108768108012317","","","0.71073","MoKα","","0.0539","0.0315","","","0.0462","0.0587","","","","","","1.49","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104171","5.857","0.004","3.361","0.003","6.355","0.005","90","","107.96","0.05","90","","119","0.17","293","","293","","","","","","","","","4","C2/m(0\b0)s0","","","","","","- Al0.253 In1.046 O3.35 Ti0.701 -","- Al0.255 In1.044 O4 Ti0.701 -","- Al0.51 In2.088 O8 Ti1.402 -","2","","CK5031","Bereciartua, P. J.; Zuñiga, F. J.; Breczewski, T.","Incommensurate structure of InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]: comparison between modulated and composite models","Acta Crystallographica Section B","2008","64","4","405","416","10.1107/S0108768108012317","","","0.71073","MoKα","","0.0564","0.0322","","","0.047","0.0603","","","","","","1.53","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104172","11.554","0.002","12.621","0.003","22.763","0.005","83.87","0.03","84.81","0.03","63.86","0.03","2959.3","1.3","100","1","100","1","","","","","","","","6","P -1","-P 1","2","N-methylpiperidine betaine hemihexafluorosilicate hydrate","N-carboxymethyl-N-methylpiperidinium hemihexafluorosilicate hydrate","","- C16 H33 F3 N2 O5 Si0.5 -","- C16 H32.3333 F3 N2 O5 Si0.5 -","- C96 H194 F18 N12 O30 Si3 -","6","3","RY5019","Thaimattam, Ram; Szafran, Miroslaw; Dega-Szafran, Zofia; Jaskolski, Mariusz","Conformational richness and multiple <i>Z</i>' in salt co-crystal of <i>N</i>-methylpiperidine betaine with <i>N</i>-methylpiperidine betaine hexafluorosilicate","Acta Crystallographica Section B","2008","64","4","483","490","10.1107/S0108768108011476","","","0.71073","MoKα","","0.0981","0.0557","","","0.1201","0.1383","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104173","5.2699","0.0005","14.6984","0.0015","5.4196","0.0005","90","","90","","90","","419.8","0.07","1090","10","1090","10","","","","","","","","3","Imma(00\g)s00","","","","","","- Al2 Ca2 O5 -","- Al2 Ca2 O5 -","- Al8 Ca8 O20 -","4","","SN5068","Lazic, Biljana; Krüger, Hannes; Kahlenberg, Volker; Konzett, Jürgen; Kaindl, Reinhard","Incommensurate structure of Ca~2~Al~2~O~5~ at high temperatures ‒ structure investigation and Raman spectroscopy","Acta Crystallographica Section B","2008","64","4","417","425","10.1107/S0108768108016029","","","0.71073","MoKα","","0.0695","0.0546","","","0.0659","0.0677","","","","","","3.52","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104174","5.932","0.004","8.259","0.005","8.598","0.005","90","","93.64","0.05","90","","420.4","0.5","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0404","0.0388","","","0.108","0.1103","","","","","","1.131","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104175","5.853","0.005","8.123","0.01","8.428","0.003","90","","91.99","0.05","90","","400.5","0.6","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0493","0.0439","","","0.1157","0.1217","","","","","","1.091","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104176","5.8288","0.0019","8.052","0.005","8.343","0.003","90","","91.67","0.03","90","","391.4","0.3","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0314","0.0293","","","0.0874","0.0908","","","","","","1.234","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104177","6.453","0.002","11.678","0.004","13.396","0.004","90","","101.378","0.006","90","","989.7","0.5","193","","193","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","cis-1,4-cyclohexane-1,4-diol-trans-1,4-cyclohexane-1,4-diol (2/1)","","- C18 H36 O6 -","- C18 H36 O6 -","- C36 H72 O12 -","2","0.5","BK5075","Loehlin, James H.; Lee, Michelle; Woo, Christina M.","Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol","Acta Crystallographica Section B","2008","64","5","583","588","10.1107/S0108768108019460","","","0.71073","MoKα","","0.0726","0.048","","0.2322","0.1188","0.1188","","","","","","1.0241","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104178","6.5263","0.0003","11.527","0.001","14.2082","0.0003","90","","100.123","0.006","90","","1052.22","0.11","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,4-cyclohexane-1,4-diol (mixed isomers, disordered)","","- C18 H36 O6 -","- C18 H36 O6 -","- C36 H72 O12 -","2","0.5","BK5075","Loehlin, James H.; Lee, Michelle; Woo, Christina M.","Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol","Acta Crystallographica Section B","2008","64","5","583","588","10.1107/S0108768108019460","","","0.71073","MoKα","","0.1584","0.0684","","0.1721","0.1495","0.1495","","","","","","0.9069","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104179","10.6661","0.0012","7.7279","0.0009","14.359","0.002","90","","100.071","0.007","90","","1165.3","0.3","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N^4^-Methyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C12 H12 N6 -","- C12 H12 N6 -","- C48 H48 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1023","0.0564","","","0.1313","0.1692","","","","","","1.104","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104180","11.2407","0.001","7.3654","0.0005","15.8178","0.0012","90","","106.005","0.007","90","","1258.83","0.18","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N^4^-(Cyclohexyl)-N^4^-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C12 H18 N6 -","- C12 H18 N6 -","- C48 H72 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1267","0.0612","","","0.1154","0.1421","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104181","11.196","0.0008","8.504","0.0008","13.3815","0.0012","90","","120.674","0.005","90","","1095.8","0.17","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N^4^-(3-Chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C11 H9 Cl N6 -","- C11 H9 Cl N6 -","- C44 H36 Cl4 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.134","0.0604","","","0.1424","0.183","","","","","","1.063","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104182","7.0297","0.0009","13.859","0.003","25.766","0.006","90","","90","","90","","2510.2","0.9","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-[4-(6-Amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol","","- C11 H17 N7 O -","- C11 H17 N7 O -","- C88 H136 N56 O8 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1593","0.0705","","","0.1697","0.2239","","","","","","1.006","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104183","16.5577","0.0012","8.6833","0.0003","18.464","0.0013","90","","90","","90","","2654.7","0.3","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N^4^-Methyl-N^4^-(4-phenylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine monohydrate","","- C13 H16 N6 O -","- C13 H16 N6 O -","- C104 H128 N48 O8 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.0796","0.0465","","","0.1034","0.1219","","","","","","1.092","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104184","17.642","0.003","18.278","0.003","8.3034","0.0018","90","","103.512","0.017","90","","2603.4","0.9","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N^4^-Ethyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate","","- C13 H15 N6 O0.5 -","- C13 H15 N6 O0.5 -","- C104 H120 N48 O4 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1021","0.0523","","","0.1266","0.1593","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104185","8.9516","0.0005","12.0627","0.0007","12.9053","0.0007","91.612","0.004","92.065","0.003","95.259","0.005","1386.06","0.14","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","N^4^-(4-Methoxyphenyl)-N^4^-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate","","- C13 H15 N6 O1.5 -","- C13 H15 N6 O1.5 -","- C52 H60 N24 O6 -","4","2","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.0786","0.046","","","0.09","0.1036","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104186","10.188","0.0011","9.5136","0.001","33.695","0.004","90","","93.131","0.007","90","","3261","0.6","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N^4^-Benzyl-N^4^-phenylyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine monohydrate","","- C18 H18 N6 O -","- C18 H18 N6 O -","- C144 H144 N48 O8 -","8","2","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1525","0.0678","","","0.1679","0.22","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104187","7.9342","0.0015","8.9219","0.0019","16.767","0.003","76.855","0.016","83.505","0.014","88.003","0.017","1148.3","0.4","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","(4-(Pyrrolidin-1-yl)-1/H/-pyrazolo[3,4-/d/]pyrimidin-6-amine) ethanol hemisolvate hemihydrate","","- C20 H32 N12 O2 -","- C20 H32 N12 O2 -","- C40 H64 N24 O4 -","2","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1029","0.055","","","0.1323","0.1626","","","","","","1.051","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104188","5.907","0.002","10.398","0.003","10.801","0.002","110.86","0.03","94.19","0.02","96","0.03","612.2","0.3","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H15 Cl N4 O -","- C11 H15 Cl N4 O -","- C22 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0552","0.0394","","","0.0907","0.099","","","","","","1.08","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104189","11.328","0.003","8.081","0.0004","11.3849","0.0012","90","","98.709","0.014","90","","1030.2","0.3","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H13 Cl N4 O -","- C9 H13 Cl N4 O -","- C36 H52 Cl4 N16 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.1275","0.0575","","","0.1224","0.1553","","","","","","1.078","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104190","7.354","0.0005","8.291","0.0013","17.276","0.003","90","","97.962","0.009","90","","1043.2","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H11 Cl N4 O2 -","- C9 H11 Cl N4 O2 -","- C36 H44 Cl4 N16 O8 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0608","0.038","","","0.0775","0.0873","","","","","","1.084","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104191","8.5722","0.0006","8.7195","0.0005","8.7681","0.0007","82.598","0.006","82.701","0.005","88.645","0.005","644.63","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H17 Cl N4 O -","- C12 H17 Cl N4 O -","- C24 H34 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0364","0.031","","","0.0754","0.0798","","","","","","1.083","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104192","7.9897","0.0005","8.0922","0.0004","11.2786","0.0007","91.602","0.004","107.22","0.005","91.776","0.005","695.66","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 Cl N4 O -","- C14 H15 Cl N4 O -","- C28 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0453","0.0338","","","0.0753","0.0819","","","","","","1.12","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104193","8.1811","0.0012","8.8325","0.001","9.3356","0.0006","81.844","0.009","82.015","0.01","73.041","0.007","635.33","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H13 Cl N4 O -","- C13 H13 Cl N4 O -","- C26 H26 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0605","0.0399","","","0.0887","0.1016","","","","","","1.112","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104194","7.0568","0.0007","8.211","0.002","10.565","0.003","84.59","0.016","82.363","0.014","78.687","0.014","593.5","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H11 Cl N4 O -","- C12 H11 Cl N4 O -","- C24 H22 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.107","0.0523","","","0.1134","0.1443","","","","","","1.059","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104195","6.9938","0.0006","7.9544","0.001","10.7507","0.0014","81.191","0.011","82.469","0.012","87.333","0.01","585.71","0.12","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H11 Cl N4 O -","- C12 H11 Cl N4 O -","- C24 H22 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0423","0.0333","","","0.0798","0.0861","","","","","","1.087","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104196","6.552","0.0011","11.1012","0.0007","11.4111","0.0004","79.958","0.005","84.802","0.009","77.009","0.009","795.21","0.15","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H15 Cl N4 O -","- C18 H15 Cl N4 O -","- C36 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0733","0.0401","","","0.0764","0.0893","","","","","","1.09","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104197","7.5716","0.0007","16.6432","0.0018","10.945","0.0007","90","","93.549","0.006","90","","1376.6","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 Cl N5 O -","- C15 H12 Cl N5 O -","- C60 H48 Cl4 N20 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0796","0.0447","","","0.1","0.1209","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104198","7.2147","0.0006","8.8563","0.001","10.2855","0.0012","84.856","0.01","85.296","0.01","79.092","0.007","641.3","0.12","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl N5 O2 -","- C11 H16 Cl N5 O2 -","- C22 H32 Cl2 N10 O4 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0514","0.038","","","0.0922","0.1024","","","","","","1.128","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104199","14.4681","0.0017","11.1378","0.0017","7.4534","0.0007","90","","116.535","0.007","90","","1074.5","0.2","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C10 H13 Cl N4 O -","- C10 H13 Cl N4 O -","- C40 H52 Cl4 N16 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0613","0.0378","","","0.0756","0.087","","","","","","1.112","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104200","14.842","0.003","9.3475","0.0019","21.624","0.004","90","","90","","90","","3000","1","175","2","175","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C9 H30 Cl9 P3 Sb2 -","- C9 H30 Cl9 P3 Sb2 -","- C36 H120 Cl36 P12 Sb8 -","4","1","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.0641","0.0257","","","0.0494","0.0605","","","","","","0.942","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2104201","15.07","0.003","9.3026","0.0019","22.008","0.004","90","","90","","90","","3085.3","1","295","2","295","2","","","","","","","","5","P n a m","-P 2c 2n","62","","","","- C9 H30 Cl9 P3 Sb2 -","- C9 H21 Cl9 P3 Sb2 -","- C36 H84 Cl36 P12 Sb8 -","4","0.5","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.0811","0.0311","","","0.0819","0.1069","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104202","9.191","0.0013","9.191","0.0013","22.011","0.004","90","","90","","120","","1610.3","0.4","382","2","382","2","","","","","","","","5","P 63/m m c","-P 6c 2c","194","","","","- C18 H60 Cl18 P6 Sb4 -","- C18 Cl18 P6 Sb4 -","- C18 Cl18 P6 Sb4 -","1","0.0416667","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.1046","0.0526","","","0.1426","0.169","","","","","","0.993","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104203","5.9915","0.0003","14.4518","0.0008","7.1999","0.0004","90","","90","","90","","623.42","0.06","297","2","297","2","","","","","","","","5","C m c 21","C 2c -2","36","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5.01 N2 Nb O0.99 -","- F20.04 N8 Nb4 O3.96 -","4","0.5","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0182","0.0173","","","0.0487","0.0497","","","","","","1.077","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104204","14.4051","0.0009","5.9715","0.0003","7.2312","0.0003","90","","90.195","0.003","90","","622.02","0.06","233","2","233","2","","","","","","","","5","C 1 2 1","C 2y","5","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5 H2 N2 Nb O -","- F20 H8 N8 Nb4 O4 -","4","1","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0191","0.0188","","","0.0524","0.0527","","","","","","1.139","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104205","14.3384","0.0014","5.9804","0.0006","14.4524","0.0014","90","","90.11","0.003","90","","1239.3","0.2","198","2","198","2","","","","","","","","5","I 1 a 1","I -2ya","9","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5 H8 N2 Nb O -","- F40 H64 N16 Nb8 O8 -","8","2","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0254","0.0226","","","0.0569","0.0591","","","","","","1.054","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104206","10.243","0.0001","10.4042","0.0001","11.4078","0.0001","99.213","0.001","103.131","0.001","115.08","0.001","1026.01","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 Cl P Rh -","- C25 H23 Cl P Rh -","- C50 H46 Cl2 P2 Rh2 -","2","1","BS5064","Sparkes, Hazel A.; Brayshaw, Simon K.; Weller, Andrew S.; Howard, Judith A. K.","[Rh(C~7~H~8~)(PPh~3~)Cl]: an experimental charge-density study","Acta Crystallographica Section B","2008","64","5","550","557","10.1107/S0108768108026384","","","0.71073","MoKα","","0.015","0.012","","","","0.012","","","","","","1.352","","","","has coordinates,has Fobs","192331","2020-10-21","18:00:00",""
"2104207","7.8857","0.0003","6.962","0.0002","14.4283","0.0006","90","","98.027","0.001","90","","784.36","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0632","0.0429","","0.1024","","0.1127","","","1.028","","","1.028","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104208","15.9423","0.0007","5.0984","0.0003","10.5534","0.0005","90","","110.57","0.002","90","","803.09","0.07","293","2","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0352","0.0325","","0.0846","","0.0827","","","1.059","","","1.059","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104209","8.1588","0.0004","9.1117","0.0004","10.9268","0.0005","100.248","0.002","91.515","0.002","99.192","0.002","787.82","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","2","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0913","0.0534","","0.1373","","0.1373","","","1.03","","","1.03","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104210","3.2465","0.0009","19.64","0.005","24.783","0.006","90","","90","","90","","1580.2","0.7","298","","298","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ga2 O9 Zn6 -","- Ga2 O9 Zn6 -","- Ga16 O72 Zn48 -","8","0.5","KD5022","Michiue, Yuichi; Kimizuka, Noboru; Kanke, Yasushi","Structure of Ga~2~O~3~(ZnO)~6~: a member of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2008","64","5","521","526","10.1107/S0108768108021125","","","0.71069","MoKα","","0.1812","0.0452","","","0.071","0.1005","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104211","11.05278","0.00019","7.50396","0.00009","10.1632","0.0002","90","","89.996","0.006","90","","842.93","0.02","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","thiophene","deuterated thiophene","","- C4 D4 S -","- C4 D4 S -","- C32 D32 S8 -","8","4","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104212","11.02171","0.00018","7.42951","0.0001","10.09755","0.00018","90","","89.989","0.005","90","","826.85","0.02","1.5","","1.5","","","","","","","","","3","P 1 21 1","P 2yb","4","thiophene","deuterated thiophene","","- C4 D4 S -","- C4 D4 S -","- C32 D32 S8 -","8","4","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104213","5.5226","0.0001","7.62","0.00009","10.2688","0.0002","90","","90","","90","","432.134","0.013","155","","155","","","","","","","","","3","P b n m","-P 2c 2ab","62","thiophene","deuterated thiophene","","- C4.572 D4.572 S1.143 -","- C4.572 D4.572 S1.143 -","- C36.576 D36.576 S9.144 -","8","1","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104214","5.5169","","7.5335","","10.1817","","90","","89.996","","90","","423.167","","","","115","","","","","","","","","3","P21(\a0\g)0","","","","","","- C4 D4 S -","- D1.75 S2 -","- D7 S8 -","4","","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","neutron","","0.0502","0.0477","","","0.0465","0.0471","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104215","4.14288","0.00003","4.14288","0.00003","4.14288","0.00003","90","","90","","90","","71.1061","0.0009","338.4","0.9","338.4","0.9","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5031","Makita, Ryoko; Tanaka, Kiyoaki; Ōnuki, Yoshichika","5<i>d</i> and 4<i>f</i> electron configuration of CeB~6~ at 340 and 535K","Acta Crystallographica Section B","2008","64","5","534","549","10.1107/S0108768108026542","","","0.71073","MoKα","","","0.0075","","","0.0075","","","","","","","1.0399","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104216","4.14918","0.00004","4.14918","0.00004","4.14918","0.00004","90","","90","","90","","71.431","0.0012","535","2","535","2","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5031","Makita, Ryoko; Tanaka, Kiyoaki; Ōnuki, Yoshichika","5<i>d</i> and 4<i>f</i> electron configuration of CeB~6~ at 340 and 535K","Acta Crystallographica Section B","2008","64","5","534","549","10.1107/S0108768108026542","","","0.71073","MoKα","","","0.0087","","","0.0098","","","","","","","1.296","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104217","15.18","0.003","11.827","0.002","8.375","0.002","90","","90","","90","","1503.6","0.5","295","0.2","295","0.2","","","","","","","","5","C m c m","-C 2c 2","63","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C8 H8 I N4 S2 -","- C32 H32 I4 N16 S8 -","4","0.25","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.71073","MoKαlpha","","0.0431","0.0286","","","0.0788","0.0904","","","","","","0.737","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104218","15.022","0.003","11.227","0.002","8.341","0.0017","90","","90","","90","","1406.7","0.5","155","0.2","155","0.2","","","","","","","","5","C 2 c m","C -2c 2","40","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C8 H8 I N4 S2 -","- C32 H32 I4 N16 S8 -","4","0.5","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.71073","MoKαlpha","","0.0288","0.022","","","0.0552","0.0576","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104219","14.86","0.001","11.291","0.001","8.307","0.002","90","","90","","90","","1393.8","0.4","110","0.2","110","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C7 H14 I N5 S2 -","- C28 H56 I4 N20 S8 -","4","1","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.7103","MoKαlpha","","0.0715","0.027","","","0.0647","0.075","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104220","5.7877","0.0011","20.267","0.005","15.971","0.003","90","","98.289","0.007","90","","1853.8","0.7","120","","120","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 O -","- C6 H12 O -","- C72 H144 O12 -","12","3","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","","0.687","synchrotron","","0.3065","0.2321","","0.2692","0.2305","0.2305","","","","","","1.0867","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104221","10.53507","0.00003","10.535067","","10.53715","0.00006","90","","90","","90","","1169.49","0.007","2","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","cyclohexanol","perdeutero cyclohexanol","","- C6 D12 O -","- C6 D12 O -","- C48 D96 O8 -","8","1","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","neutron","","neutron","","","","","","","","","","1.15","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104222","12.0244","0.0002","6.362","0.00012","8.10998","0.00018","90","","107.733","0.0018","90","","590.93","0.02","2","","","","","","","","","","","3","P 1 c 1","P -2yc","7","cyclohexanol","perdeutero cyclohexanol","","- C6 D12 O -","- C6 D12 O -","- C24 D48 O4 -","4","2","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","neutron","","neutron","","","","","","","","","","2.29","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104223","5.941","0.0004","14.4206","0.001","7.1456","0.0005","90","","90","","90","","612.18","0.07","297","2","297","2","","","","","","","","4","C m c m","-C 2c 2","63","ammonium dioxotetrafluorotungstate","ammonium dioxotetrafluorotungstate","","- F4 N2 O2 W -","- F4 N2 O2 W0.9999 -","- F16 N8 O8 W3.9996 -","4","0.25","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0231","0.02","","","0.0441","0.045","","","","","","1.128","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104224","5.9013","0.0004","14.1993","0.0009","7.7162","0.0005","90.022","0.002","112.466","0.002","89.999","0.002","597.5","0.07","133","2","133","2","","","","","","","","4","P -1","-P 1","2","ammonium dioxotetrafluorotungstate","ammonium dioxotetrafluorotungstate","","- F4 N2 O2 W -","- F4 H8 N2 O2 W -","- F16 H32 N8 O8 W4 -","4","2","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0409","0.0392","","","0.0908","0.0916","","","","","","1.063","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2104225","6.0056","0.0003","6.0056","0.0003","4.8636","0.0005","90","","90","","120","","151.915","0.019","297","2","297","2","","","","","","","","4","P -3 m 1","-P 3 2""","164","rubidium oxofluorotungstate","rubidium tungsten oxide fluoride","","- F4 O2 Rb2 W -","- F4.02 O1.98 Rb2 W -","- F4.02 O1.98 Rb2 W -","1","0.0833333","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0218","0.0204","","","0.0462","0.0467","","","","","","1.01","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104226","10.3005","0.0001","6.0028","0.0001","4.7816","0.0001","90","","90","","90","","295.655","0.008","300","","300","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0623","0.0337","","0.057","0.0544","0.0544","","","1.28","0.75","0.75","0.75","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104227","10.2869","0.0001","5.9889","0.0001","4.7781","0.0001","90","","90","","90","","294.365","0.008","55","","55","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0545","0.0291","","0.0386","0.0349","0.0349","","","1.1","0.95","0.95","0.95","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104228","10.2864","0.0001","5.9872","0.0001","4.7785","0.0001","90","","90","","90","","294.292","0.008","2.5","","2.5","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0491","0.033","","0.0494","0.0444","0.0444","","","1.49","1","1","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104229","10.9886","0.0003","12.6952","0.0005","9.6299","0.0002","90","","104.535","0.002","90","","1300.4","0.07","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-[1-(4-methylphenylsulfonyl)propyl]-1H-tetrazol","","- C11 H14 N4 O2 S -","- C11 H14 N4 O2 S -","- C44 H56 N16 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.7107","MoKα","","","0.0489","","","","0.1237","","","","","","1.076","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104230","9.7121","0.0002","19.1953","0.0007","13.4438","0.0004","90","","108.737","0.002","90","","2373.46","0.13","293","2","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","5-[1-(4-chlorphenylsulfonyl)ethyl]-1H-tetrazol","","- C9 H9 Cl N4 O2 S -","- C9 H9 Cl N4 O2 S -","- C72 H72 Cl8 N32 O16 S8 -","8","2","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.054","","","","0.136","","","","","","1.022","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104231","9.8188","0.0002","12.5801","0.0002","21.5687","0.0005","90","","99.339","0.001","90","","2628.89","0.09","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-[1-(4-methoxophenylsulfonyl)propyl]-1H-tetrazol","","- C11 H14 N4 O3 S -","- C11 H14 N4 O3 S -","- C88 H112 N32 O24 S8 -","8","2","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0582","","","","0.1392","","","","","","1.015","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104232","22.8887","0.0007","5.0315","0.0002","9.1377","0.0003","90","","105.387","0.002","90","","1014.62","0.06","293","2","","","","","","","","","","5","C 1 c 1","C -2yc","9","","5-phenylsulfonyl-methylene-1H-tetrazol","","- C8 H8 N4 O2 S -","- C8 H8 N4 O2 S -","- C32 H32 N16 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0451","","","","0.1158","","","","","","0.952","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104233","7.077","0.0006","15.5895","0.0012","9.3409","0.0007","90","","98.114","0.008","90","","1020.24","0.14","293","2","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","1-(4-chlorphenylsulfonyl)-ethyl-1-cyanide","","- C9 H8 Cl N O2 S -","- C9 H8 Cl N O2 S -","- C36 H32 Cl4 N4 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0378","","","","0.1054","","","","","","1.049","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104234","11.95","0.001","12.686","0.001","15.988","0.001","90","","101.51","0.01","90","","2375","0.3","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0675","0.0402","","","0.0972","0.1085","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104235","16.176","0.002","16.514","0.002","17.876","0.002","90","","106.42","0.01","90","","4580.5","1","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0448","0.0308","","","0.064","0.0694","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104236","16.036","0.001","24.765","0.002","10.163","0.001","89.71","0.01","122.53","0.01","83.58","0.01","3371.2","0.6","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","hexaquanickel(II) nitrate (15-crown-5) monohydrate","","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C60 H204 N12 Ni6 O108 -","6","3","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.1485","0.0641","","","0.1313","0.1589","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104237","16.241","0.001","15.481","0.001","10.429","0.001","90","","120.75","0.01","90","","2253.5","0.4","90","0.2","90","0.2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","hexaaquanickel(II) nitrate (15-crown-5) trans-tetraaquadimethanolnickel(II) nitrate (15-crown-5)","","","- C22 H68 N4 Ni2 O34 -","- C22 H68 N4 Ni2 O34 -","- C44 H136 N8 Ni4 O68 -","2","0.5","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0707","0.0371","","","0.087","0.1005","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104238","15.352","0.001","16.278","0.001","30.716","0.002","90","","90","","90","","7675.9","0.8","90","0.2","90","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","cis-tetraaquadinitratonickel(II) (15-crown-5) trans-tetraaquadinitratonickel(II) (15-crown-5)","","","- C20 H56 N4 Ni2 O30 -","- C20 H56 N4 Ni2 O30 -","- C160 H448 N32 Ni16 O240 -","8","1","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0725","0.0362","","","0.0689","0.0786","","","","","","1.018","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104239","12.144","0.001","12.137","0.001","16.039","0.001","90.12","0.01","105.47","0.01","90.04","0.01","2278.4","0.3","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","acetonitrilediaquadinitratonickel(II) (15-crown-5) acetonitrile solvate","","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0805","0.0431","","","0.0821","0.0945","","","","","","1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104240","14.676","0.001","13.961","0.001","25.552","0.002","90","","96.56","0.01","90","","5201.1","0.7","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","diaqua(15-crown-5)nickel(II) nitrate","","","- C10 H24 N2 Ni O13 -","- C10 H24 N2 Ni O13 -","- C120 H288 N24 Ni12 O156 -","12","3","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0934","0.0391","","","0.0852","0.1022","","","","","","0.961","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104241","14.507","0.002","14.226","0.002","68.39","0.006","90","","96.23","0.02","90","","14031","3","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)iron(II) nitrate","","- C10 H24 Fe N2 O13 -","- C10 H24 Fe N2 O13 -","- C320 H768 Fe32 N64 O416 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.0789","0.0429","","","0.1079","0.1251","","","","","","1.131","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104242","14.597","0.002","14.135","0.002","70.201","0.005","90","","96.95","0.02","90","","14378","3","311","2","311","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg0.999938 N2 O13 -","- C320 H768 Mg31.998 N64 O416 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.1088","0.0581","","","0.157","0.1814","","","","","","1.511","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104243","14.737","0.002","14.05","0.002","69.935","0.005","90","","96.99","0.02","90","","14373","3","313","2","313","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C320 H768 N64 O416 Zn32 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.1038","0.0549","","","0.1584","0.1893","","","","","","1.455","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104244","14.719","0.002","28.041","0.003","10.704","0.002","90.2","0.01","125.99","0.02","89.87","0.001","3574.6","1.3","308","2","308","2","","","","","","","","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","diaqua(15-crown-5)nickel(II) nitrate","","- C10 H24 N2 Ni O13 -","- C10 H24 N2 Ni O13 -","- C80 H192 N16 Ni8 O104 -","8","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","0.71073","MoKα","","0.0798","0.045","","","0.1095","0.1254","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104245","14.769","0.002","27.924","0.003","10.642","0.002","89.91","0.02","125.88","0.02","90.06","0.02","3556.1","1.3","320","2","320","2","","","","","","","","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C80 H192 Cu8 N16 O104 -","8","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","0.71073","MoKα","","0.0552","0.0372","","","0.0919","0.0992","","","","","","1.106","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104246","8.11","0.002","8.11","0.002","27.247","0.003","90","","90","","90","","1792.1","0.7","323","2","323","2","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C40 H96 Co4 N8 O52 -","4","0.5","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.0447","0.0405","","","0.1067","0.1093","","","","","","1.279","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104247","6.3758","0.0013","7.1703","0.0014","8.6281","0.0017","90","","100.64","0.03","90","","387.66","0.14","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(R)-2-phenylpropionic acid","","- C9 H10 O2 -","- C9 H10 O2 -","- C18 H20 O4 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0398","0.0336","","","0.0847","0.0902","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104248","6.428","0.0013","7.1935","0.0014","8.6507","0.0017","90","","100.41","0.03","90","","393.42","0.14","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(S)-2-phenylpropionic acid","","- C9 H10 O2 -","- C9 H10 O2 -","- C18 H20 O4 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0547","0.0403","","","0.0921","0.1","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104249","9.1724","0.0018","7.185","0.0014","27.407","0.006","90","","90","","90","","1806.2","0.6","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","(RS)-2-phenylbutyric acid","","- C10 H12 O2 -","- C10 H12 O2 -","- C80 H96 O16 -","8","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0545","0.0371","","","0.0797","0.0878","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104250","31.899","0.003","5.4007","0.0005","20.8815","0.0016","90","","128.319","0.003","90","","2822.4","0.4","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","((RS)-2-phenylpropionic acid).(iso-nicotinamide)","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.1046","0.0551","","","0.1312","0.1545","","","","","","1.041","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104251","32.006","0.002","5.4698","0.0004","20.8451","0.001","90","","128.69","0.003","90","","2848.4","0.3","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","((R)-2-phenylpropionic acid).(iso-nicotinamide)","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.1109","0.049","","","0.0987","0.1233","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104252","5.7543","0.0005","9.6867","0.0008","13.7434","0.0012","102.056","0.005","93.206","0.004","103.524","0.005","723.96","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","((RS)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0632","0.0447","","","0.1125","0.1233","","","","","","1.054","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104253","5.6984","0.0004","9.7762","0.001","13.8553","0.0013","100.011","0.003","94.302","0.005","103.919","0.005","732.26","0.12","173","2","173","2","","","","","","","","4","P 1","P 1","1","","((R)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.094","0.0465","","","0.0918","0.1087","","","","","","1.011","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104254","5.7059","0.0003","9.7727","0.0004","13.8321","0.0007","100.323","0.003","94.09","0.002","103.881","0.003","731.37","0.06","173","2","173","2","","","","","","","","4","P 1","P 1","1","","((S)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.06","0.0533","","","0.1446","0.1512","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104255","18.04416","0.00006","20.40681","0.00006","7.49986","0.00002","90","","90","","90","","2761.63","0.014","90","","90","","","","","","","","","7","C m c m","-C 2c 2","63","(dmpNA-MOR)","","","- C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625 -","- C0.96912 H1.2114 N0.24228 Na0.327 O6.24228 Si3 -","- C15.5059 H19.3824 N3.87648 Na5.232 O99.8765 Si48 -","16","1","CK5032","Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude","Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase","Acta Crystallographica Section B","2008","64","6","713","724","10.1107/S0108768108025287","","","1.00171","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104256","18.08155","0.00005","20.41153","0.00005","7.501445","0.000016","90","","90","","90","","2768.57","0.012","300","","300","","","","","","","","","7","C m c m","-C 2c 2","63","(dmpNA-MOR)","","","- C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625 -","- C0.96224 H1.2028 N0.24056 Na0.3516 O6.24056 Si3 -","- C15.3958 H19.2448 N3.84896 Na5.6256 O99.849 Si48 -","16","1","CK5032","Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude","Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase","Acta Crystallographica Section B","2008","64","6","713","724","10.1107/S0108768108025287","","","1.00171","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104257","5.906","0.002","20.618","0.008","16.719","0.006","90","","90","","90","","2035.9","1.3","293","2","293","2","","","","","","","","5","C m m m","-C 2 2","65","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","","- Ba4 H2 O25 Si4 Ti6 -","- Ba4 O25 Si4 Ti6 -","- Ba16 O100 Si16 Ti24 -","4","0.25","CK5034","Cadoni, Marcella; Bloise, Andrea; Ferraris, Giovanni; Merlino, Stefano","Order‒disorder character and twinning in the structure of a new synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O","Acta Crystallographica Section B","2008","64","6","669","675","10.1107/S0108768108032631","","","0.71073","MoKα","","0.17","0.0886","","","0.1955","0.2388","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104258","5.906","0.002","16.719","0.006","10.724","0.005","90","","105.99","0.05","90","","1017.9","0.7","293","2","293","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","","- Ba3.2 H2 O25 Si4 Sr0.8 Ti6 -","- Ba3.26 O25 Si4 Sr0.74 Ti6 -","- Ba6.52 O50 Si8 Sr1.48 Ti12 -","2","0.5","CK5034","Cadoni, Marcella; Bloise, Andrea; Ferraris, Giovanni; Merlino, Stefano","Order‒disorder character and twinning in the structure of a new synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O","Acta Crystallographica Section B","2008","64","6","669","675","10.1107/S0108768108032631","","","0.71073","MoKα","","0.1883","0.0827","","","0.1787","0.2269","","","","","","0.962","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104259","12.0497","0.0007","36.592","0.003","5.4266","0.0002","95.006","0.004","101.463","0.003","84.613","0.006","2328.8","0.3","243","","243","","","","","","","","","3","P -1","-P 1","2","β'-2 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C90 H168 O12 -","2","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","0.4093","synchrotron","","","","","","","","","","2.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104260","5.4998","0.00009","7.7359","0.00004","56.101","0.002","81.4578","0.0012","89.685","0.002","90.213","0.0006","2360.33","0.09","282","","282","","","","","","","","","3","P -1","-P 1","2","β'-3 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C90 H168 O12 -","2","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","1.54187","CuKα","","","","","","","","","","4.3","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104261","5.4489","0.00006","104.424","0.003","8.1428","0.00014","90","","88.5014","0.0011","90","","4631.64","0.16","243","","243","","","","","","","","","3","C 1 c 1","C -2yc","9","β~2~-3 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C180 H336 O24 -","4","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","0.850047","synchrotron","","","","","","","","","","2.49","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104262","9.0677","0.0003","10.6261","0.0004","5.7599","0.0002","90","","90.185","0.002","90","","554.99","0.03","250","","250","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0389","0.0317","","","0.0335","0.0344","","","","","","1.87","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104263","9.0651","0.0003","10.6239","0.0004","5.7539","0.0003","90","","90.182","0.003","90","","554.14","0.04","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0392","0.0333","","","0.0377","0.0386","","","","","","2.11","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104264","9.0641","0.0003","10.6229","0.0004","5.7487","0.0003","90","","90.182","0.003","90","","553.52","0.04","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0399","0.0325","","","0.0369","0.0381","","","","","","1.74","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104265","9.0675","0.0003","10.6264","0.0004","5.7473","0.0003","90","","90.19","0.002","90","","553.78","0.04","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0407","0.0334","","","0.0353","0.0363","","","","","","1.92","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104266","9.0616","0.0005","10.6244","0.0008","5.7497","0.0004","90","","90.292","0.005","90","","553.54","0.06","65","","65","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0387","0.0329","","","0.0421","0.0442","","","","","","1.54","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104267","9.0469","0.0004","10.6159","0.0004","5.7814","0.0003","90","","90.065","0.004","90","","555.25","0.04","50","","50","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0402","0.0314","","","0.0355","0.037","","","","","","1.52","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104268","9.0461","0.0003","10.6156","0.0004","5.7812","0.0003","90","","90.068","0.003","90","","555.17","0.04","8","","8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0355","0.0299","","","0.0352","0.0366","","","","","","1.47","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104269","4.839","","4.553","","10.858","","90","","98.12","","90","","236.825","","","","293","","","","","","","","","3","X2/m","","","","","","- Ca2 Co2.511 O6.138 -","","","2","","SN5073","Muguerra, Hervé; Grebille, Dominique","Original disorder‒order transition related to electronic and magnetic properties in the thermoelectric misfit phase [Ca~2~CoO~3~][CoO~2~]~1.62~","Acta Crystallographica Section B","2008","64","6","676","683","10.1107/S0108768108030152","","","0.71069","MoKα","","0.1165","0.0337","","","0.0234","0.0254","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104270","13.737","","1.7496","","4.1448","","90","","90","","90","","99.617","","","","293","","","","","","","","","2","Bmmm(0\b0)s00","","","","","","- Pb S -","- Pb0.076375 S0.0625 -","- Pb1.222 S -","16","","SN5074","Elcoro, Luis; Perez-Mato, J. M.; Friese, Karen; Petříček, Václav; Balić-Žunić, Tonči; Olsen, Lars Arnskov","Modular crystals as modulated structures: the case of the lillianite homologous series","Acta Crystallographica Section B","2008","64","6","684","701","10.1107/S0108768108031492","","","0.71069","MoKα","","0.0805","0.0427","","","0.0437","0.0507","","","","","","1.42","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104271","5.4315","0.0001","9.8019","0.0001","17.3505","0.0002","90","","90","","90","","923.72","0.02","100","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H15 Cl N2 O3 -","- C6 H15 Cl N2 O3 -","- C24 H60 Cl4 N8 O12 -","4","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.475","synchrotron","","0.0367","0.0308","","","","0.0337","","","","","","1.9004","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104272","8.6224","0.0002","7.0489","0.0002","9.8061","0.0002","90","","106.486","0.002","90","","571.5","0.02","100","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H16 Cl2 N2 O3 -","- C6 H16 Cl2 N2 O3 -","- C12 H32 Cl4 N4 O6 -","2","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.7107","MoKα","","0.0385","0.0231","","","","0.0181","","","","","","1.73","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104273","5.4491","0.0003","7.3962","0.0004","8.1337","0.0004","79.382","0.004","73.191","0.005","69.544","0.005","292.75","0.03","100","","","","","","","","","","","5","P 1","P 1","1","","","","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","1","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.7107","MoKα","","0.0241","0.0204","","","","0.0194","","","","","","1.7268","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104274","3.8891","0.0004","36.08","0.004","21.901","0.002","90","","90","","90","","3073.1","0.5","120","","120","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Ce10 O81 W22 -","- Ce10 O81 W22 -","- Ce20 O162 W44 -","2","0.25","ZB5001","Barker, Rosemary S.; Radosavljevic Evans, Ivana","Structural characterization of RE~10~W~22~O~81~ rare-earth tungstates (RE = Ce, Nd)","Acta Crystallographica Section B","2008","64","6","708","712","10.1107/S0108768108033430","","","0.71073","MoKα","","0.0988","","","0.1051","","0.1013","","","","","","0.9107","","","","has coordinates","176432","2020-10-21","18:00:00",""
"9017322","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017323","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017324","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017325","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017326","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017327","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017328","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017329","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017330","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017331","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017332","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""
"9017333","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","","","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""