# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T04:44:36+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica, Section B') AND volume = 62 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
"2100345","7.785","0.002","6.43","0.03","6.254","0.003","90","","90","0.02","90","","313.1","1.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0423","0.0324","","","0.0779","0.0831","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100346","7.768","0.002","6.42","0.02","6.233","0.002","90","","90","","90","","310.8","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0346","0.0319","","","0.0807","0.0821","","","","","","1.218","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100347","7.668","0.002","6.34","0.02","6.159","0.002","90","","90","0.02","90","","299.4","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0407","0.0391","","","0.0912","0.0922","","","","","","1.272","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100348","7.287","0.006","9.2","0.02","6.688","0.009","90","","90","","90","","448.4","1.2","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.2023","0.053","","","0.1097","0.1355","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100349","7.221","0.004","9.05","0.02","6.59","0.005","90","","90","","90","","430.7","1","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1754","0.1418","","","0.2351","0.2476","","","","","","1.013","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100350","7.243","0.003","9.31","0.017","6.756","0.003","90","","90","","90","","455.6","0.9","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1316","0.1316","","","0.2949","0.2949","","","","","","1.295","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100351","11.757","0.0011","29.752","0.002","6.5547","0.0005","90","","90","","90","","2292.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0782","0.0641","","","0.1304","0.1381","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100352","11.7903","0.0011","29.728","0.002","6.5519","0.0005","90","","90","","90","","2296.5","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0857","0.0705","","","0.1413","0.15","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100353","11.847","0.0013","29.649","0.003","6.5443","0.0006","90","","90","","90","","2298.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1038","0.0833","","","0.1922","0.2082","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100354","11.8971","0.0015","29.579","0.003","6.535","0.0007","90","","90","","90","","2299.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.109","0.0848","","","0.197","0.2179","","","","","","1.063","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100355","11.9628","0.0018","29.503","0.004","6.5269","0.0008","90","","90","","90","","2303.6","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1213","0.0976","","","0.2353","0.2562","","","","","","1.084","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100356","12.053","0.002","29.385","0.006","6.5093","0.001","90","","90","","90","","2305.4","0.7","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1466","0.1193","","","0.2922","0.3185","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100357","12.14","0.003","29.258","0.006","6.4918","0.0011","90","","90","","90","","2305.8","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1387","0.1126","","","0.2721","0.2971","","","","","","1.138","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100358","12.364","0.003","28.956","0.006","6.4582","0.0011","90","","90","","90","","2312.1","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1107","0.088","","","0.2096","0.2295","","","","","","1.107","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100359","12.4079","0.0016","28.861","0.003","6.4428","0.0007","90","","90","","90","","2307.2","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0993","0.0815","","","0.1903","0.2054","","","","","","1.088","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100360","12.4288","0.0013","28.809","0.003","6.4326","0.0006","90","","90","","90","","2303.3","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0978","0.0779","","","0.1807","0.198","","","","","","1.055","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100361","12.4407","0.0012","28.779","0.002","6.4272","0.0006","90","","90","","90","","2301.1","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0934","0.077","","","0.1831","0.1979","","","","","","1.057","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100362","12.4509","0.0011","28.753","0.002","6.4239","0.0005","90","","90","","90","","2299.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0911","0.0747","","","0.1819","0.1961","","","","","","1.069","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"2100363","12.4537","0.001","28.749","0.002","6.424","0.0005","90","","90","","90","","2300","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.097","0.0793","","","0.1856","0.2008","","","","","","1.072","","","","has coordinates,has disorder","201972","2020-10-21","18:00:00",""
"2100364","7.67637","0.00012","7.64297","0.00012","7.71137","0.00012","90","","90.042","0.002","90","","452.428","0.012","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","1","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100365","7.71021","0.00011","7.69428","0.00011","7.74755","0.0001","90","","90","","90","","459.62","0.011","","","","","","","","","","","","4","C m m m","-C 2 2","65","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","0.5","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100366","7.3325","0.0018","8.999","0.002","12.221","0.003","78.65","0.01","74.39","0.01","74.23","0.01","740.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Chloroxynil","3,5-dichloro-4-hydroxybenzonitrile","","- C7 H3 Cl2 N O -","- C7 H3 Cl2 N O -","- C28 H12 Cl8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.071","0.04","","","0.084","0.095","","","","","","1.05","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:34",""
"2100367","7.42","0.002","8.386","0.002","8.808","0.002","73.82","0.01","66.99","0.01","79.04","0.01","482.4","0.2","174","2","174","2","","","","","","","","5","P -1","-P 1","2","","3,5-dichloro-4-hydroxybenzonitrile / 1/2 benzene","","- C10 H6 Cl2 N O -","- C10 H6 Cl2 N O -","- C20 H12 Cl4 N2 O2 -","2","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.026","0.025","","","0.074","0.075","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100368","4.5522","0.0011","15.067","0.004","13.636","0.003","90","","98","0.01","90","","926.2","0.4","174","2","174","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,5-dichloro-4-hydroxybenzonitrile / 1/4 p-xylene","","- C9 H5.5 Cl2 N O -","- C9 H5.5 Cl2 N O -","- C36 H22 Cl8 N4 O4 -","4","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.07","0.048","","","0.075","0.079","","","","","","1.22","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100369","8.244","0.002","9.12","0.002","11.687","0.003","95.6","0.01","108.55","0.01","106.13","0.01","783.4","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile - polymorph A","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.046","0.035","","","0.076","0.079","","","","","","1.09","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:37",""
"2100370","3.9684","0.001","12.669","0.003","16.047","0.004","79.68","0.01","83.71","0.01","83.06","0.01","784.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.057","0.047","","","0.117","0.12","","","","","","1.09","","","","has coordinates","287988","2023-12-04","14:07:37",""
"2100371","8.648","0.002","9.393","0.002","12.12","0.002","97.32","0.01","109.86","0.01","105.59","0.01","865.5","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph A","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C28 H12 I8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.073","0.05","","","0.093","0.099","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100372","15.657","0.004","14.32","0.004","7.724","0.002","90","","91.9","0.01","90","","1730.8","0.8","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph C","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C56 H24 I16 N8 O8 -","8","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.024","0.02","","","0.044","0.046","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100373","32.3","","32.3","","12.4","","90","","90","","120","","11203.6","","","","293","2","","","","","","","","2","P 63/m m c","-P_6c_2c","","","","","- Al596 Cr156 -","- Al24.8333 Cr6.5 -","- Al596 Cr156 -","24","1","DR5007","Zhang, H.; He, Z.B.; Oleynikov, P.; Zou, X. D.; Hovmöller, S.; Kuo, K. H.","Structure model for the τ(μ) phase in Al‒Cr‒Si alloys deduced from the λ phase by the strong-reflections approach","Acta Crystallographica Section B","2006","62","1","16","25","10.1107/S0108768105035779","","","0.037","Electrons","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100374","8.9243","0.0018","10.72","0.002","14.295","0.003","91.41","0.03","100.75","0.03","108.85","0.03","1266.2","0.5","115","2","115","2","","","","","","","","5","P -1","-P 1","2","Kinetin ortophospate acid","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C40 H48 N20 O20 P4 -","4","2","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.058","0.0434","","","0.1072","0.119","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100375","4.4923","0.0009","10.736","0.002","14.455","0.003","91","0.03","100.92","0.03","108.47","0.03","647","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","KINETINE ORTOPHOSPHATE ACID","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C20 H24 N10 O10 P2 -","2","1","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.0816","0.056","","","0.1222","0.1373","","","","","","1.212","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100376","7.269","0.001","7.709","0.002","8.403","0.002","67.01","0.03","68.03","0.03","72","0.03","394.61","0.19","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide","","- C7 H7 Br N2 O -","- C7 H7 Br N2 O -","- C14 H14 Br2 N4 O2 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0239","0.0196","","","0.0487","0.0499","","","","","","1.02","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100377","7.359","0.001","12.987","0.003","8.159","0.002","90","","105.95","0.03","90","","749.7","0.3","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","3-[Methoxy-(2-nitro-phenyl)-methyl]-2-oxo-3H-imidazo[1,2-a]pyridinium bromide","","- C15 H14 Br N3 O4 -","- C15 H14 Br N3 O4 -","- C30 H28 Br2 N6 O8 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0318","0.0278","","","0.0507","0.0518","","","","","","0.964","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100378","8.851","0.002","10.014","0.002","15.895","0.003","90","","90","","90","","1408.8","0.5","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-(4-Methoxy-benzyliden)-2-oxo-2,3-dihydro-1H-imidazo[1,2-a] pyridinium bromide","","- C15 H13 Br N2 O2 -","- C15 H13 Br N2 O2 -","- C60 H52 Br4 N8 O8 -","4","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0584","0.0474","","","0.1095","0.117","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100379","7.2569","0.0017","7.4263","0.0018","9.593","0.002","90","","98.606","0.004","90","","511.2","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0302","0.0288","","","0.0752","0.0764","","","","","","1.075","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100380","7.2339","0.0005","7.3703","0.0005","9.4771","0.0007","90","","98.426","0.001","90","","499.83","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0251","0.0245","","","0.0648","0.0653","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100381","7.2359","0.0003","7.3713","0.0003","9.4768","0.0004","90","","98.403","0.002","90","","500.05","0.04","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-Formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0188","0.0142","","","","0.0146","","","","","","1.5596","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100382","6.138","0.002","8.874","0.003","11.702","0.004","90","","103.05","0.03","90","","620.9","0.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0632","0.0465","","","0.1243","0.1383","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100383","6.136","0.001","8.8","0.001","11.481","0.003","90","","103.4","0.02","90","","603.1","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0377","0.0329","","","0.0914","0.0953","","","","","","1.076","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100384","6.146","0.001","8.903","0.002","11.763","0.005","90","","103.09","0.03","90","","626.9","0.3","333","2","333","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0668","0.048","","","0.1452","0.1667","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100385","3.774","0.001","11.147","0.004","14.695","0.003","90","","92.6","0.02","90","","617.6","0.3","293","2","302","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0976","0.0734","","","0.1865","0.2012","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100386","3.678","0.001","11.091","0.002","14.627","0.003","90","","92.75","0.03","90","","596","0.2","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0426","0.0378","","","0.0994","0.1043","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100387","3.831","0.001","11.093","0.002","14.835","0.003","90","","93.45","0.03","90","","629.3","0.2","375","2","375","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.107","0.0776","","","0.2549","0.2937","","","","","","1.158","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100388","3.58651","0.00008","3.58651","0.00008","5.16658","0.00015","90","","90","","90","","66.458","0.003","298","","298","","","","","","","","","3","P 42/n m c","P 4n 2n -1n","137","zirconium oxide","zirconium oxide","","- Hf0.006 O1.968 Zr0.994 -","- M O1.968 -","- M2 O3.936 -","2","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","monochromatizedsynchrotronX-ray1.20200","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100389","3.58651","0.00008","3.58651","0.00008","5.16658","0.00008","90","","90","","90","","66.46","","","","","","","","","","","","","2","P 42/n m c :1","P 4n 2n -1n","137","","","","?","- M2 O3.936 -","- M2 O3.936 -","","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100390","8.5992","0.0007","10.1263","0.0007","10.0412","0.0007","90","","98.364","0.004","90","","865.07","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0278","0.0272","","","0.0616","0.0619","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100391","8.7075","0.0005","10.2068","0.0006","10.0908","0.0009","90","","99.909","0.003","90","","883.45","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3S)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0436","0.0427","","","0.1147","0.1158","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100392","8.9117","0.0011","10.5512","0.0017","10.3463","0.0013","90","","102.589","0.008","90","","949.5","0.2","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3R,5R)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H9 D14 N S -","- C42 H18 D28 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","neutron","1.51","neutron","","0.0793","0.0792","","","0.1967","0.1967","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100393","6.56","0.001","23.057","0.005","6.978","0.001","90","","90.08","0.03","90","","1055.4","0.3","293","2","293","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","RUB-30 as-synthesized","","","- H8.6 K2.6 Li9.4 O42.3 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","1","0.25","SN5028","Park, So-Hyun; Boysen, Hans; Parise, John B.","Structural disorder of a new zeolite-like lithosilicate, K~2.6~Li~5.4~[Li~4~Si~16~O~38~]·4.3H~2~O","Acta Crystallographica Section B","2006","62","1","42","51","10.1107/S0108768105038784","","","0.643","synchrotronX-ray(X3a1,NSLSatBNL)","","0.0965","0.092","","","0.2473","0.2544","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100394","15.5404","0.0006","15.5404","0.0006","14.8191","0.0011","90","","90","","90","","3578.9","0.3","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C96 H216 O40 P8 Re8 U2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0447","0.0387","","","0.0955","0.0989","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100395","21.5289","0.0015","21.9148","0.0016","14.8288","0.0011","90","","90","","90","","6996.3","0.9","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0302","0.0273","","","0.0655","0.0675","","","","","","1.12","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100396","21.4344","0.0015","21.7929","0.0015","14.7782","0.001","90","","90","","90","","6903.2","0.8","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0276","0.0252","","","0.0621","0.065","","","","","","1.111","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100397","21.4","0.02","21.68","0.02","14.78","0.02","90","","90","0.03","90","","6857","13","100","2","100","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71069","MoKα","","0.0328","0.0321","","","0.0794","0.0798","","","","","","1.047","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100398","15.5577","0.0012","15.5577","0.0012","14.873","0.0017","90","","90","","90","","3599.9","0.6","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H112 O20 P4 Re4 Th -","- C96 H224 O40 P8 Re8 Th2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0547","0.0442","","","0.1099","0.1166","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100399","21.721","0.003","21.738","0.003","14.8793","0.0019","90","","90","","90","","7025.6","1.6","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0398","0.0359","","","0.0745","0.0763","","","","","","1.066","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100400","21.61","0.003","21.623","0.003","14.8324","0.0019","90","","90","","90","","6930.8","1.6","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.026","0.0255","","","0.0535","0.0539","","","","","","1.06","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100401","21.535","0.003","21.548","0.003","14.795","0.0019","90","","90","","90","","6865.4","1.6","100","2","100","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0268","0.0267","","","0.0593","0.0594","","","","","","1.161","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100402","15.3423","0.001","15.3423","0.001","15.3423","0.001","90","","90","","90","","3611.4","0.4","293","2","293","2","","","","","","","","6","I -4 3 m","I -4 2 3","217","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H120 O19.92 P4 Tc4 Th -","- C96 H240 O39.84 P8 Tc8 Th2 -","2","0.0416667","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0424","0.0387","","","0.0996","0.1009","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100403","21.444","0.002","21.582","0.002","14.736","0.002","90","","90","","90","","6819.9","1.3","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0456","0.0368","","","0.0846","0.0876","","","","","","0.967","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100404","21.417","0.006","21.649","0.006","14.848","0.004","90","","90","","90","","6884","3","170","2","170","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0596","0.0502","","","0.1199","0.127","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100405","21.358","0.013","21.651","0.013","14.79","0.009","90","","90","","90","","6839","7","130","2","130","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0639","0.0527","","","0.1221","0.13","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100406","21.386","0.004","21.732","0.004","14.82","0.002","90","","90","","90","","6888","2","100","2","100","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0736","0.0623","","","0.1496","0.1607","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100407","10.347","0.004","10.347","0.004","10.347","0.004","90","0.04","90","0.04","90","0.04","1107.8","0.7","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.92 N6.92 O3.16 Si4 -","- Ce4 Cl0.922 N6.921 O3.157 Si4 -","- Ce16 Cl3.688 N27.684 O12.628 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0242","0.024","","","0.0627","0.0628","","","","","","1.018","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100408","10.223","0.003","10.223","0.003","10.223","0.003","90","0.04","90","0.04","90","0.04","1068.4","0.5","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.927 N6.93 O3.143 Si4 -","- Ce16 Cl3.708 N27.72 O12.572 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0303","0.0279","","","0.0687","0.0698","","","","","","1.037","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100409","10.824","0.009","10.479","0.003","8.967","0.003","90","0.04","90","0.04","90","0.04","1017.1","1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce16 Cl3.72 N27.72 O12.56 Si16 -","4","1","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0747","0.0537","","","0.1133","0.1216","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100410","26.789","0.004","7.17","0.001","14.211","0.002","90","","90","","90","","2729.6","0.7","100","1","100","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0463","0.0372","","","0.0941","0.0994","","","","","","1.062","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100411","26.789","0.004","7.173","0.001","14.246","0.002","90","","90","","90","","2737.5","0.7","125","1","125","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0556","0.0377","","","0.0921","0.1012","","","","","","1.051","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100412","26.775","0.004","7.168","0.001","14.258","0.002","90","","90","","90","","2736.4","0.7","150","1","150","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0576","0.0387","","","0.0949","0.1048","","","","","","1.038","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100413","26.828","0.004","7.181","0.001","14.306","0.002","90","","90","","90","","2756.1","0.7","175","1","175","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.058","0.0388","","","0.091","0.1002","","","","","","1.057","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100414","26.838","0.004","7.181","0.001","14.332","0.002","90","","90","","90","","2762.1","0.7","200","1","200","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0628","0.0407","","","0.1001","0.1127","","","","","","1.028","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100415","26.818","0.005","7.174","0.001","14.348","0.003","90","","90","","90","","2760.4","0.9","235","1","235","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0708","0.0405","","","0.0931","0.1092","","","","","","1.034","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100416","26.938","0.005","7.211","0.001","14.461","0.003","90","","90","","90","","2809","0.9","275","1","275","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0675","0.0419","","","0.1097","0.1248","","","","","","1.05","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100417","26.86","0.01","7.193","0.003","14.433","0.005","90","","90","","90","","2788.5","1.8","293","1","293","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0758","0.044","","","0.1091","0.1227","","","","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100418","7.1204","0.0001","12.5017","0.0002","12.578","0.0002","114.424","0.0011","92.562","0.0011","104.354","0.0012","973.78","0.03","200","1","200","1","","","","","","","","6","P -1","-P 1","2","","1,10-Phenanthrolin-1-ium (2-Carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","","- C18 H18 Cl2 N2 O4 Sn -","- C18 H18 Cl2 N2 O4 Sn -","- C36 H36 Cl4 N4 O8 Sn2 -","2","1","BS5018","Somphon, Weenawan; Haller, Kenneth J.; Ng, Seik Weng; Rae, A. David","Packing and polytypism in 1,10-phenanthrolin-1-ium (2-carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","Acta Crystallographica Section B","2006","62","2","255","261","10.1107/S0108768106002461","","","0.71073","MoKα","","0.0401","0.0288","","0.0632","","0.0594","","","0.966","","","1.001","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100419","8.1109","0.001","12.1621","0.0015","5.421","0.0007","90","","90","","90","","534.76","0.12","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0362","0.0343","","0.0884","0.0879","0.0884","","","","","","1.0268","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100420","7.4146","0.0019","12","0.003","5.3318","0.0009","90","","90","","90","","474.4","0.19","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0893","0.0569","","0.1227","0.1108","0.1227","","","","","","1.0193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100421","8.0558","0.001","10.4883","0.0019","5.3471","0.0005","90","","90","","90","","451.79","0.11","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0737","0.057","","0.1174","0.1084","0.1174","","","","","","1.0688","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100422","7.9981","0.0008","10.2976","0.0015","5.284","0.0003","90","","90","","90","","435.2","0.08","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0455","0.0402","","0.098","0.095","0.098","","","","","","1.0865","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100423","8.105","0.003","5.442","0.0008","10.916","0.004","90","","94.897","0.019","90","","479.7","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","2","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.2027","0.1437","","0.3324","0.162","0.162","","","","","","1.1464","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100424","14.008","0.002","14.008","0.002","14.008","0.002","90","","90","","90","","2748.7","0.7","123","2","123","2","","","","","","","","7","P 21 3","P 2ac 2ab 3","","","","","- C21 H45 F6 N4 Ni O6 P -","- C21 H45 F6 N4 Ni O6 P -","- C84 H180 F24 N16 Ni4 O24 P4 -","4","0.333333","BS5024","Farrugia, L. J.; Frampton, C. S.; Howard, J. A. K.; Mallinson, P. R.; Peacock, R. D.; Smith, G. T.; Stewart, B.","Experimental charge-density study on the nickel(II) coordination complex [Ni(H~3~<i>L</i>)][NO~3~][PF~6~] [H~3~<i>L</i> = <i>N</i>,<i>N</i>',<i>N</i>''-tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]: a reappraisal","Acta Crystallographica Section B","2006","62","2","236","244","10.1107/S0108768106000802","","","0.71073","MoKα","","0.0327","0.0219","","","","0.0152","","","","","","1.061","","","","has coordinates","192318","2020-10-21","18:00:00",""
"2100425","18.685","0.0002","18.685","0.0002","12.2539","0.0001","90","","90","","120","","3705.03","0.06","200","","","","","","","","","","","3","P 31","P 31","144","","","","- C16 H26 O6 -","- C16 H26 O6 -","- C144 H234 O54 -","9","3","CK5012","A. David Rae; Anthony C. Willis; David T. Loong; Martin G. Banwell","(<i>Z</i>,2<i>R</i>,3<i>R</i>,4a<i>R</i>,7<i>R</i>,12a<i>S</i>)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4a<i>H</i>-[1,4]dioxino[2,3-<i>c</i>]oxecin-5(11<i>H</i>)-one: a commensurate occupationally modulated structure revealing a condition for diffraction symmetry enhancement for non-parent reflections","Acta Crystallographica Section B","2006","62","2","262","267","10.1107/S0108768105041650","","","0.71073","MoKα","","0.043","0.038","","0.05","0.048","0.048","","","1.281","","","1.292","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100426","10.0576","0.0008","10.0576","0.0008","2.5862","0.0008","90","","90","","120","","226.56","0.07","","","293","","","","","","","","","4","R-3m(00\g)0s","","","","","","- Ba1.117 Ni0.117 O3 Rh0.883 -","- Ba24 Ni O6 Rh -","- Ba72 Ni3 O18 Rh3 -","3","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0379","0.0379","","","0.0481","0.0481","","","","","","1.26","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100427","10.0576","0.0008","10.0576","0.0008","4.6306","0.0007","90","","90","","120","","405.65","0.08","","","293","","","","","","","","","4","X-3c1(00\g)000","","","","","","- Ba Ni0.105 O2.686 Rh0.791 -","","","6","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0382","0.0382","","","0.0504","0.0504","","","","","","1.31","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100428","12.4375","0.0005","12.4375","0.0005","7.8807","0.0002","90","","90","","90","","1219.08","0.08","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.38 K0.085 Na0.07 Nb2 O6 Sr0.56 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0593","0.0506","","","0.0848","0.0871","","","","","","2.61","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100429","12.4292","0.0008","12.4292","0.0008","7.8524","0.0003","90","","90","","90","","1213.08","0.12","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0548","0.0548","","","0.0743","0.0743","","","","","","2.32","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100430","13.8572","0.0008","12.8086","0.0011","6.0801","0.0005","90","","90","","90","","1079.17","0.14","120","2","120","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","Hexachlorocyclotriphosphazene","","- Cl6 N3 P3 -","- Cl6 N3 P3 -","- Cl24 N12 P12 -","4","0.5","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.03","0.0275","","","0.0709","0.0735","","","","","","1.261","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100431","13.8045","0.0014","10.7964","0.0016","20.7719","0.0012","90","","104.132","0.007","90","","3002.1","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-tert-butylamino-1,3,3,5,5-pentachlorocyclotriphosphazatriene","","- C4 H10 Cl5 N4 P3 -","- C4 H10 Cl5 N4 P3 -","- C32 H80 Cl40 N32 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0492","0.0339","","","0.0787","0.0862","","","","","","1.072","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100432","20.3441","0.0007","11.9481","0.0004","15.9661","0.0007","90","","90","","90","","3880.9","0.3","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","1,1-bis(tert-butylamino)-3,3,5,5-tetrachlorocyclotriphosphazene","","- C8 H20 Cl4 N5 P3 -","- C8 H20 Cl4 N5 P3 -","- C64 H160 Cl32 N40 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0974","0.053","","","0.0926","0.1072","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100433","12.5207","0.0002","16.1282","0.0002","13.1311","0.0002","90","","95.903","0.001","90","","2637.59","0.07","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,1-bis(tert-butylamino)-3-tert-butylamino,3,5,5-tetrachlorocyclotriphosphazene","","- C16 H40 Cl2 N7 P3 -","- C16 H40 Cl2 N7 P3 -","- C64 H160 Cl8 N28 P12 -","4","1","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0477","0.0382","","","0.0943","0.1003","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100434","8.1233","0.0018","9.554","0.002","7.8224","0.0017","90","","107.596","0.004","90","","578.7","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.057","0.0488","","0.1399","0.1357","0.1399","","","","","","1.0108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100435","7.6428","0.0003","9.38","0.0004","7.6505","0.0005","90","","103.882","0.004","90","","532.44","0.05","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0932","0.0764","","0.1981","0.1839","0.1981","","","","","","1.0501","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100436","7.4304","0.0004","9.2896","0.0007","7.5943","0.0009","90","","102.465","0.007","90","","511.84","0.08","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0907","0.0745","","0.1891","0.1748","0.1891","","","","","","1.0349","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100437","7.31","0.0015","9.232","0.002","7.55","0.003","90","","101.51","0.03","90","","499.3","0.3","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0837","0.0677","","0.1628","0.1503","0.1628","","","","","","1.0429","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100438","7.2437","0.0008","9.2083","0.0013","7.5328","0.0017","90","","101.214","0.014","90","","492.86","0.14","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0919","0.0719","","0.1874","0.1692","0.1874","","","","","","1.0294","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100439","33.311","0.007","9.834","0.002","18.296","0.004","90","","92.35","0.03","90","","5988","2","120","1","120","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C220 H292 Co12 N20 O76 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71","synchrotron","","0.0829","0.06","","","0.1385","0.1514","","","","","","1.097","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100440","33.2613","0.0005","9.7844","0.0001","18.2156","0.0003","90","","92.613","0.001","90","","5921.96","0.15","303","2","30","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0543","0.0404","","","0.0829","0.0858","","","","","","0.96","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100441","33.3307","0.0005","9.8105","0.0001","18.1988","0.0003","90","","92.552","0.001","90","","5944.94","0.15","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1243","0.0605","","","0.1016","0.1173","","","","","","1.026","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100442","33.4193","0.0004","9.8455","0.0001","18.1908","0.0002","90","","92.495","0.001","90","","5979.64","0.11","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1242","0.0536","","","0.099","0.1173","","","","","","0.993","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100443","33.5639","0.0005","9.8791","0.0002","18.1814","0.0003","90","","92.35","0.001","90","","6023.54","0.18","300","1","300","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0805","0.04","","","0.0886","0.1027","","","","","","1","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100444","7.3876","0.0004","7.3876","0.0004","11.8882","0.0007","90","","90","","120","","561.89","0.05","300","","300","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica, Section B: Structural Science","2006","62","2","212","219","10.1107/s010876810600108x","","","0.71069","MoKα","","0.0638","0.0464","","","0.118","0.1268","","","","","","1.89","","","","has coordinates","208238","2020-10-21","18:00:00",""
"2100445","7.3721","0.0006","7.3721","0.0006","11.8104","0.0012","90","","90","","120","","555.88","0.09","120","","120","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0546","0.045","","","0.1269","0.1332","","","","","","2.19","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100446","7.389","0.001","7.389","0.001","11.816","0.002","90","","90","","120","","558.69","0.14","15","","15","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag12.21 As1.194 Cu3.79 S11 Sb0.806 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0554","0.0444","","","0.1187","0.1259","","","","","","1.84","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100447","3.8016","0.0005","10.6369","0.0015","9.4866","0.0013","92.072","0.002","98.966","0.002","96.52","0.002","375.91","0.09","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","Tetrachlorobenzene - alpha polymorph","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C12 H4 Cl8 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","","0.71073","MoKα","","0.0375","0.0348","","","0.0967","0.099","","","","","","1.027","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100448","3.76062","0.00004","10.58794","0.00005","9.44562","0.00003","92.4066","0.0004","98.6978","0.0006","97.5893","0.0006","367.779","0.005","2","1","2","1","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.317","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100449","3.799","0.0001","10.6258","0.0001","9.47938","0.00007","91.978","0.0009","99.058","0.002","96.234","0.002","375.132","0.011","150","2","150","2","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100450","3.78988","0.00004","10.50328","0.00005","9.56244","0.00003","90","","99.7184","0.0006","90","","375.182","0.005","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100451","3.81117","0.00004","10.53867","0.00004","9.57198","0.00003","90","","99.7088","0.0005","90","","378.949","0.004","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.261","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100452","3.85595","0.00005","10.61473","0.00006","9.59283","0.00004","90","","99.6884","0.0007","90","","387.033","0.006","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100453","4.66516","0.00004","4.66516","","12.23763","0.00021","90","","90","","90","","266.336","0.005","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","","","- Ce1.86 In8 Rh -","- Ce1.858 In8 Rh -","- Ce1.858 In8 Rh -","1","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100454","3.590966","0.000029","3.590966","","3.590966","","90","","90","","90","","46.3056","0.0004","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Rh -","- Rh -","- Rh4 -","4","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100455","4.69074","0.00029","4.69074","","4.69074","","90","","90","","90","","103.211","0.006","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Ce In3 -","- Ce In3 -","- Ce In3 -","1","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100456","3.25094","0.00017","3.25094","","4.9474","0.0005","90","","90","","90","","52.287","0.006","","","","","","","","","","","","1","I 4/m m m","-I 4 2","139","","","","- In -","- In -","- In2 -","2","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100457","8.9007","0.001","5.8099","0.0007","10.2451","0.0013","90","","101.69","0.009","90","","518.81","0.11","180","","180","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Dimethyl sulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C8 H24 O16 S4 -","4","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0685","0.0435","","0.1194","0.1115","0.1194","","","","","","0.9572","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100458","12.0568","0.0007","15.9176","0.001","5.8001","0.0004","90","","90","","90","","1113.13","0.12","220","","220","","","","","","","","","4","F d d 2","F 2 -2d","43","","dimethylsulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C16 H48 O32 S8 -","8","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0407","0.0336","","0.0864","0.0842","0.0864","","","","","","0.9311","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100459","8.68731","0.00007","5.82756","0.00004","9.94376","0.00006","90","","100.44","0.0008","90","","495.076","0.005","5","","5","","","","","","","","","4","I2/a","-I 2ya","15","dimethyl sulphate","dimethyl sulfate","","- C2 D6 O4 S -","- C2 D6 O4 S -","- C8 D24 O16 S4 -","4","","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","neutron","","time-of-flightneutron","","","","","","","","","","1.64","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100460","5.9642","0.0001","10.4125","0.0002","11.7403","0.0004","108.175","0.001","104.56","0.001","104.087","0.002","628.08","0.03","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine acetate","","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","mokα","","0.0736","0.0427","","","0.0902","0.102","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100461","5.829","0.0001","13.544","0.0004","21.7","0.0007","90","","90","","90","","1713.17","0.08","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine adipate","","- C16 H25 N O5 -","- C16 H25 N O5 -","- C64 H100 N4 O20 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0577","0.0405","","","0.0861","0.0943","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100462","5.7214","0.0003","20.8336","0.0011","6.9188","0.0005","90","","98.409","0.002","90","","815.84","0.08","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine besylate","","- C16 H21 N O4 S -","- C16 H21 N O4 S -","- C32 H42 N2 O8 S2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1125","0.0554","","","0.0956","0.1127","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100463","5.7108","0.0001","34.0651","0.0007","6.659","0.0002","90","","90.09","","90","","1295.43","0.05","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine edisylate","","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","- C44 H72 N4 O16 S4 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1205","0.054","","","0.0965","0.1251","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100464","5.6851","0.0004","7.7047","0.0005","22.4819","0.0017","90","","90","","90","","984.75","0.12","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine","","- C10 H15 N O -","- C10 H15 N O -","- C40 H60 N4 O4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1854","0.056","","","0.0878","0.1151","","","","","","0.963","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100465","5.4877","0.0007","11.9057","0.0017","22.639","0.004","90","","90","","90","","1479.1","0.4","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine esylate","","- C12 H21 N O4 S -","- C12 H21 N O4 S -","- C48 H84 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.169","0.1023","","","0.2296","0.2643","","","","","","1.078","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100466","9.5946","0.0004","6.0474","0.0003","10.8255","0.0005","90","","101.607","0.002","90","","615.28","0.05","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine glycolate","","- C12 H19 N O4 -","- C12 H19 N O4 -","- C24 H38 N2 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.067","0.0449","","","0.0873","0.0976","","","","","","1.081","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100467","7.2557","0.0003","6.1228","0.0003","12.5486","0.0006","90","","102.223","0.002","90","","544.84","0.04","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine hydrochloride","","- C10 H16 Cl N O -","- C10 H16 Cl N O -","- C20 H32 Cl2 N2 O2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0884","0.0657","","","0.1458","0.1558","","","","","","1.187","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100468","7.3639","0.0004","11.2551","0.0006","24.1442","0.0016","90","","90","","90","","2001.1","0.2","150","","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","(1R, 2S)-(-)-ephedrine hemihydrate","","- C10 H16 N O1.5 -","- C10 H16 N O1.5 -","- C80 H128 N8 O12 -","8","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0618","0.042","","","0.0911","0.0999","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100469","6.1312","0.0006","9.1719","0.001","13.7393","0.0017","90","","100.909","0.004","90","","758.66","0.15","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine L-(-)-malate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C28 H42 N2 O12 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1025","0.0598","","","0.1445","0.1851","","","","","","1.127","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100470","5.637","0.0002","13.495","0.0005","20.525","0.0005","90","","90","","90","","1561.36","0.09","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine maleate monohydrate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C56 H84 N4 O24 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0462","0.0361","","","0.0859","0.0915","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100471","15.119","0.0014","5.784","0.0007","13.8788","0.0015","90","","105.765","0.007","90","","1168","0.2","150","","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine malonate","","- C11.5 H17 N O3 -","- C11.5 H17 N O3 -","- C46 H68 N4 O12 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1051","0.0563","","","0.1112","0.129","","","","","","1.063","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100472","14.287","0.002","6.1075","0.0007","14.993","0.002","90","","93.211","0.006","90","","1306.2","0.3","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine mesylate","","- C11 H19 N O4 S -","- C11 H19 N O4 S -","- C44 H76 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0776","0.0478","","","0.1019","0.1193","","","","","","1.101","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100473","5.5309","0.0004","6.8501","0.0006","15.6906","0.0013","90","","97.243","0.006","90","","589.73","0.08","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine nitrate","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C20 H32 N4 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0671","0.0437","","","0.092","0.1025","","","","","","1.067","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100474","14.6992","0.001","5.6433","0.0004","15.2432","0.0014","90","","97.333","0.003","90","","1254.11","0.17","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine dihydrogen phosphate","","- C10 H18 N O5 P -","- C10 H18 N O5 P -","- C40 H72 N4 O20 P4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0689","0.051","","","0.1068","0.1194","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100475","30.9967","0.0017","6.9861","0.0004","5.617","0.0003","90","","93.354","0.003","90","","1214.26","0.12","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine bisulfate","","- C10 H17 N O5 S -","- C10 H17 N O5 S -","- C40 H68 N4 O20 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1501","0.0735","","","0.1049","0.1253","","","","","","1.116","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100476","6.622","0.0002","7.462","0.0003","33.216","0.0015","90","","90","","90","","1641.31","0.11","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate monohydrate","","- C14 H23 N O8 -","- C14 H23 N O8 -","- C56 H92 N4 O32 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0676","0.0399","","","0.0765","0.0874","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100477","5.9373","0.0002","7.0594","0.0002","18.3791","0.0008","80.254","0.001","88.527","0.002","66.247","0.002","694.14","0.04","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate trihydrate","","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1072","0.0979","","","0.2835","0.2946","","","","","","1.311","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100478","5.7491","0.0002","7.1665","0.0002","42.0343","0.0009","90","","90","","90","","1731.85","0.09","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine P-tosylate","","- C17 H23 N O4 S -","- C17 H23 N O4 S -","- C68 H92 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.06","0.0431","","","0.0914","0.0993","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100479","5.54","0.001","41.653","0.006","12.025","0.002","90","","90.33","0.01","90","","2774.8","0.8","295","1","295","1","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.084","0.056","","","0.13","0.144","","","","","","1.09","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100480","5.4816","0.0006","41.262","0.006","11.954","0.002","90","","90.39","0.01","90","","2703.7","0.7","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.062","0.042","","","0.082","0.089","","","","","","1.03","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100481","23.153","0.005","11.852","0.003","10.926","0.002","90","","104.64","0.02","90","","2900.9","1.1","295","1","295","1","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.091","0.068","","","0.189","0.208","","","","","","1.13","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100482","23.161","0.005","11.584","0.003","10.973","0.002","90","","106.1","0.02","90","","2828.6","1.1","173","1","173","1","","","","","","","Synthesized in the laboratory of D. S. Matteson","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.064","0.047","","","0.109","0.118","","","","","","1.06","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100483","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","","","","","","","","","","3","I -4","I -4","82","","","","- C5 H12 O4 -","- C5 H12 O4 -","- C10 H24 O8 -","2","0.25","LB5001","Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton","Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study","Acta Crystallographica Section B","2006","62","3","513","520","10.1107/S0108768106008329","","","0.71073","MoKα","","","0.0118","","","","0.0116","","","","","","1.508","","","","has coordinates,has Fobs","192320","2020-10-21","18:00:00",""
"2100484","15.0954","0.0012","15.0954","0.0012","11.8825","0.0008","90","","90","","120","","2344.9","0.3","120","","293","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag58.08 Cu5.92 S43.9999 Sb8 -","4","0.666667","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.045","0.0359","","","0.0448","0.0458","","","","","","1.41","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100485","26.188","0.003","15.1199","0.0018","23.784","0.003","90","","90","","90","","9418","2","100","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag14.814 Cu1.186 S11 Sb2 -","- Ag14.8145 Cu1.1855 S11 Sb2 -","- Ag237.032 Cu18.968 S176 Sb32 -","16","2","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.0649","0.05","","","0.0562","0.0574","","","","","","1.48","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100486","7.2527","0.0009","24.951","0.003","9.8959","0.001","90","","106.645","0.008","90","","1715.7","0.4","173","","173","","","","","","","","","3","P21/c(\a0\g)00","","","","","","- C22 H20 O3 -","- C22 H20 O3 -","- C88 H80 O12 -","4","","OG5016","Cyril A. Fuhre; Kurt Schenk; Robert Häner; Gervais Chapuis; Nicolas Guiblin; Helen Stoeckli-Evans","The incommensurately modulated structure of a tricyclic natural-product-like compound of empirical formula C~22~H~20~O~3~","Acta Crystallographica Section B","2006","62","3","506","512","10.1107/S010876810600930X","","","0.71069","MoKα","","0.1411","0.0386","","","0.0706","0.0865","","","","","","0.79","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100487","8.4637","0.0013","6.0176","0.001","10.1812","0.0016","90","","105.747","0.003","90","","499.08","0.14","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-dichlorodi(dimethylsulphide)platinum(II)","","- C4 H12 Cl2 Pt S2 -","- C4 H12 Cl2 Pt S2 -","- C8 H24 Cl4 Pt2 S4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.71073","MoKα","","0.0776","0.0455","","","0.0989","0.1094","","","","","","0.963","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100488","10.2175","0.0008","6.0353","0.0006","8.486","0.0007","90","","105.716","0.006","90","","503.73","0.08","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100489","8.407","0.0006","6.0038","0.0005","10.1607","0.0009","90","","105.829","0.007","90","","493.4","0.07","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.16","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100490","8.3155","0.0009","5.9607","0.0008","10.1123","0.0013","90","","106.021","0.011","90","","481.76","0.11","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.63","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100491","8.1889","0.0008","5.905","0.0006","10.01","0.0011","90","","106.349","0.008","90","","464.47","0.09","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","","","","","","","","","","","3.77","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100492","7.9633","0.0013","5.7915","0.0008","9.8203","0.0012","90","","106.933","0.01","90","","433.27","0.11","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.74","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100493","7.8667","0.0012","5.7418","0.0007","9.7349","0.0011","90","","107.299","0.009","90","","419.83","0.1","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100494","7.8065","0.0007","5.7061","0.0004","9.6871","0.0007","90","","107.409","0.006","90","","411.74","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.1","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100495","7.7447","0.0007","5.6735","0.0005","9.6219","0.0007","90","","107.559","0.007","90","","403.08","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.19","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100496","7.6626","0.0007","5.6223","0.0004","9.5448","0.0007","90","","107.815","0.007","90","","391.49","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.08","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100497","7.6343","0.0008","5.6073","0.0004","9.5122","0.0007","90","","107.911","0.007","90","","387.46","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.02","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100498","7.5999","0.0007","5.5911","0.0004","9.4814","0.0007","90","","107.995","0.007","90","","383.17","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.69","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100499","7.5511","0.0007","5.5626","0.0004","9.4311","0.0007","90","","108.221","0.008","90","","376.28","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100500","7.5316","0.0007","5.553","0.0004","9.4148","0.0008","90","","108.253","0.008","90","","373.94","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.04","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100501","7.5335","0.0008","5.5545","0.0004","9.4126","0.0009","90","","108.256","0.009","90","","374.04","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; 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 structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.39","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100502","4.001","0.004","25.09","0.03","12.94","0.011","90","","93.65","0.08","90","","1296","2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C60 H64 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.2658","0.076","","","0.1508","0.214","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100503","7.683","0.005","12.188","0.006","12.562","0.006","114.88","0.04","99.61","0.05","96.03","0.05","1031.8","1.1","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H21 N3 O6 -","- C22 H21 N3 O6 -","- C44 H42 N6 O12 -","2","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0837","0.0493","","","0.1268","0.1534","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100504","11.046","0.002","4.8739","0.0008","18.027","0.003","90","","106.728","0.005","90","","929.5","0.3","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N2 O2 -","- C9 H12 N2 O2 -","- C36 H48 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.057","0.0507","","","0.1419","0.1472","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100505","7.113","0.002","11.797","0.003","18.314","0.005","90","","94.644","0.007","90","","1531.7","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H17 N3 O6 -","- C16 H17 N3 O6 -","- C64 H68 N12 O24 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0395","0.0364","","","0.0951","0.0975","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100506","5.60549","0.00003","5.605486","","31.1417","0.0002","90","","90","","120","","847.42","0.01","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 Ca F6 O6 S2 -","- C2 Ca F5.99994 O5.99994 S2 -","- C6 Ca3 F17.9998 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.69953","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100507","4.98965","0.00019","10.7668","0.0004","4.82189","0.00017","103.523","0.003","118.085","0.003","79.459","0.003","221.402","0.014","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","1","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100508","4.97873","0.00006","4.97873","","31.3165","0.0007","90","","90","","120","","672.27","0.06","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 O6 S2 Zn -","- C2 F5.99994 O5.99994 S2 Zn -","- C6 F17.9998 O17.9998 S6 Zn3 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.06","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100509","5.0494","0.0005","5.0494","","31.033","0.002","90","","90","","120","","685.23","0.09","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 Mg O6 S2 -","- C2 F5.99994 Mg O5.99994 S2 -","- C6 F17.9998 Mg3 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100510","21.7505","0.001","4.90797","0.00011","9.6949","0.0003","90","","100.379","0.003","90","","1018.01","0.06","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C2 Ba F6 O6 S2 -","- C2 Ba F6 O6 S2 -","- C8 Ba4 F24 O24 S8 -","4","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100511","20.416","0.006","6.4987","0.0015","4.9294","0.0019","90","","90.26","0.03","90","","654","0.4","298","","298","","","","","","","","","3","C2/c(0\b0)s0","","","sodium trisilicate","","","- Na2 O7 Si3 -","- Na2 O8 Si4 -","- Na8 O32 Si16 -","4","","SN5035","Krüger, Hannes; Kahlenberg, Volker; Friese, Karen","Na~2~Si~3~O~7~: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal","Acta Crystallographica Section B","2006","62","3","440","446","10.1107/S010876810600663X","","","0.71073","MoKα","","0.1124","0.073","","","0.061","0.0651","","","","","","2.3","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100512","8.44114","0.00011","8.44114","0.00011","8.44114","0.00011","90","","90","","90","","601.455","0.014","298","","298","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Nb O6 Y -","- Ba2 Nb O6 Y -","- Ba8 Nb4 O24 Y4 -","4","0.0208333","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.01","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100513","5.37706","0.00009","5.41557","0.00009","7.6255","0.00013","90","","89.97","0.004","90","","222.053","0.006","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Al Ca2 Nb O6 -","- Al Ca2 Nb O6 -","- Al2 Ca4 Nb2 O12 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100514","5.42609","0.00008","5.49922","0.00007","7.71863","0.00011","90","","90.017","0.006","90","","230.318","0.006","","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca2 Cr O6 Ta -","- Ca2 Cr O6 Ta -","- Ca4 Cr2 O12 Ta2 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.29","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100515","5.57516","0.00018","5.57516","","7.8808","0.0005","90","","90","","90","","244.954","0.017","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Cr O6 Sr2 Ta -","- Cr1.01 O6 Sr2 Ta1.01 -","- Cr2.02 O12 Sr4 Ta2.02 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100516","5.57539","0.00011","5.57539","","7.8949","0.0002","90","","90","","90","","245.413","0.008","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Ga O6 Sr2 Ta -","- Ga O6 Sr2 Ta -","- Ga2 O12 Sr4 Ta2 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.18","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100517","5.7045","0.0002","5.6973","0.0002","8.0505","0.0002","90","","90.021","0.008","90","","261.643","0.015","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sc Sr2 -","- Nb O6 Sc Sr2 -","- Nb2 O12 Sc2 Sr4 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100518","6.27983","0.00003","7.83799","0.00004","5.46295","0.00003","90","","114.893","0.0004","90","","243.913","0.002","295","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C4 H7 N O2 -","- C4 H7 N O2 -","- C8 H14 N2 O4 -","2","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.540211","synchrotron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100519","8.94684","0.00002","7.66956","0.00002","7.27555","0.00002","90","","90","","90","","499.236","0.002","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(S)-4-(-)-oxo-2-azetidinonecarboxilyc acid","","- C4 H5 N O3 -","- C4 H5 N O3 -","- C16 H20 N4 O12 -","4","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.84933","synchrotron","","","","","","","","","","2.81","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100520","7.9411","0.0002","7.9411","0.0002","19.6002","0.0005","90","","90","","90","","1236.01","0.05","250","","250","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C48 D56 N8 O8 -","8","0.25","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthneutron","","","","","","","","","","1.67","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100521","12.1382","0.0003","10.2367","0.0002","19.5676","0.0003","90","","90","","90","","2431.37","0.09","100","","100","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C96 D112 N16 O16 -","16","0.5","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100522","15.41038","0.00019","15.41038","0.00019","19.68","0.0003","90","","90","","90","","4673.6","0.11","10","","10","","","","","","","","","4","P 41","P 4w","76","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C192 D224 N32 O32 -","32","8","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutronDiffraction","","","","","","","","","","2.35","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100523","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","","","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","AV5058","V. Tsirelson; A. Stash; V. Potemkin; A. Rykounov; A. Shutalev; E. Zhurova; V. Zhurov; A. A. Pinkerton; G. Gurskaya; V. Zavodnik","Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities","Acta Crystallographica Section B","2006","62","4","676","688","10.1107/S0108768106016326","","","0.71073","MoKα","","","0.0194","","","","0.0221","","","","","","1.2","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100524","22.0427","0.0006","3.9311","0.0001","14.234","0.0004","90","","114.885","0.001","90","","1118.89","0.05","123","1","123","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","HOAt Form I","1-hydroxy-7-azabenzotriazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C40 H32 N32 O8 -","8","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0326","0.0296","","","0.0878","0.0903","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100525","3.7487","0.0001","20.8881","0.0005","7.0982","0.0002","90","","96.257","0.001","90","","552.5","0.03","123","1","123","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","HOAt Form II","1-hydroxy-t-axabenzotrazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C20 H16 N16 O4 -","4","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0347","0.0327","","","0.0896","0.0913","","","","","","1.002","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100526","9.1379","0.0004","6.1776","0.0003","11.7682","0.0004","90","","93.853","0.003","90","","662.82","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0513","0.039","","","0.1143","0.1237","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100527","7.7809","0.0002","14.7825","0.0006","6.2196","0.0002","90","","113.106","0.002","90","","658","0.04","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0753","0.0599","","","0.1502","0.1599","","","","","","1.017","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100528","7.8036","0.0002","7.0914","0.0003","12.3424","0.0004","90","","101.742","0.002","90","","668.72","0.04","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0445","0.04","","","0.1046","0.1069","","","","","","1.25","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100529","7.0128","0.0004","7.6318","0.0005","12.8037","0.0005","90","","105.825","0.003","90","","659.29","0.06","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0688","0.0444","","","0.1077","0.122","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100530","30.865","0.003","4.766","0.0005","21.736","0.002","90","","123.926","0.002","90","","2653.1","0.5","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(E,E)-1-(3-nitrophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C112 H80 N32 O32 -","8","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.6778","synchrotron","","0.082","0.0565","","","0.1553","0.1701","","","","","","1.09","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100531","3.7318","0.0002","7.2442","0.0003","23.9367","0.001","90","","94.053","0.002","90","","645.48","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0518","0.0414","","","0.1044","0.1101","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100532","13.2296","0.0006","21.0744","0.001","7.6898","0.0016","90","","90","","90","","2144","0.5","120","2","120","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","N-phenyl-2-chloronicotinamide","","- C12 H9 Cl N2 O -","- C12 H9 Cl N2 O -","- C96 H72 Cl8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0967","0.0594","","","0.1157","0.1285","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100533","9.6824","0.0006","11.3082","0.0007","11.5139","0.0007","77.453","0.002","73.445","0.002","87.978","0.002","1179.07","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Methylphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O -","- C13 H11 Cl N2 O -","- C52 H44 Cl4 N8 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.6751","synchrotron","","0.0616","0.0443","","","0.1138","0.1243","","","","","","1.023","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100534","6.8033","0.0004","8.1303","0.0003","11.5356","0.0006","84.032","0.003","84.297","0.002","69.569","0.003","593.32","0.05","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","N-(4-Fluorophenyl)-2-chloronicotinamide monohydrate","","- C12 H10 Cl F N2 O2 -","- C12 H10 Cl F N2 O2 -","- C24 H20 Cl2 F2 N4 O4 -","2","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0751","0.0436","","","0.1001","0.113","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100535","5.0855","0.0008","28.982","0.008","15.607","0.004","90","","90.37","0.02","90","","2300.2","0.9","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(4-Chlorophenyl-2-chloronicotinamide","","- C12 H8 Cl2 N2 O -","- C12 H8 Cl2 N2 O -","- C96 H64 Cl16 N16 O8 -","8","4","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.1124","0.0686","","","0.1482","0.1691","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100536","4.881","0.0002","13.3448","0.0002","18.3974","0.0003","90","","90","","90","","1198.33","0.06","120","2","120","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","N-(4-bromophenyl)-2-chloronicotinamide","","- C12 H8 Br Cl N2 O -","- C12 H8 Br Cl N2 O -","- C48 H32 Br4 Cl4 N8 O4 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0255","0.0233","","","0.0585","0.0595","","","","","","1.071","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100537","10.6597","0.0002","25.9833","0.0003","9.2044","0.0006","90","","90","","90","","2549.38","0.18","120","2","120","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","N-(4-Iodophenyl)-2-chloronicotinamide","","- C12 H8 Cl I N2 O -","- C12 H8 Cl I N2 O -","- C96 H64 Cl8 I8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0354","0.0227","","","0.0519","0.0561","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100538","4.8536","0.0002","11.8437","0.0004","21.0612","0.0007","90","","90","","90","","1210.69","0.08","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Methoxyphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O2 -","- C13 H11 Cl N2 O2 -","- C52 H44 Cl4 N8 O8 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0605","0.0421","","","0.0947","0.104","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100539","7.2885","0.0003","7.7607","0.0003","20.8849","0.0009","96.456","0.002","92.913","0.002","91.81","0.002","1171.49","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Cyanophenyl)-2-chloronicotinamide","","- C13 H8 Cl N3 O -","- C13 H8 Cl N3 O -","- C52 H32 Cl4 N12 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0961","0.0593","","","0.1533","0.1707","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100540","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","2","190","2","","","","","","","","5","P -4","P -4","81","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.1011","0.0758","","","0.1751","0.1948","","","","","","1.113","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100541","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","1","190","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.0717","0.0526","","","0.1053","0.1137","","","","","","1.098","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100542","6.9825","0.0001","15.7877","0.0003","17.878","0.0004","100.232","0.0009","95.906","0.001","100.567","0.001","1887.81","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-(8-methyl-2-(2-furyl)-8H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c) pyrimidin-5-yl)N-(2-chloro phenyl)-urea hemihydrate","","- C18 H14 Cl N8 O2.5 -","- C18 H14 Cl N8 O2.5 -","- C72 H56 Cl4 N32 O10 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.0691","0.0482","","","0.1219","0.1381","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100543","11.2816","0.0002","24.0888","0.0005","8.1651","0.0003","90","","103.917","0.0008","90","","2153.81","0.1","295","","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo [1,5-c]pyrimidin-5-yl] N-(3-methoxyphenyl)-urea","","- C22 H22 N8 O3 -","- C22 H22 N8 O3 -","- C88 H88 N32 O12 -","4","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1458","0.0598","","","0.1097","0.141","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100544","12.6218","0.0002","14.0932","0.0003","15.6948","0.0004","72.867","0.0007","71.328","0.0007","70.635","0.0009","2439.15","0.09","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4] triazolo[1,5-c]pyrimidin-5-yl]N-(2-methoxyphenyl)urea 0.5 dioxane solvate","","- C26 H30 N8 O5 -","- C24 H22 N8 O4 -","- C96 H88 N32 O16 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1043","0.0609","","","0.148","0.1829","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100545","10.149","0.0003","10.5112","0.0003","11.4025","0.0004","110.185","0.0018","97.964","0.0018","99.651","0.0013","1099.89","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-[8-methyl-2-(2-furyl)-9-(methylthio)-8H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]N-(4-methoxyphenyl) urea hydrate","","- C20 H20 N8 O4 S -","- C20 H20 N8 O4 S -","- C40 H40 N16 O8 S2 -","2","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.7107","MoKα","","0.1031","0.058","","","0.1504","0.196","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100546","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","2-thiouracil","2-thioxo-2,3-dihydropyrimidin-4(1H)-one","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0149","0.0138","","","","0.0165","","","","","","1.9326","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100547","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Cytosine Monohydrate","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKa","","0.0295","0.0165","","","","0.015","","","","","","1.955","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100548","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Salicylic acid","2-hydroxybenzoic acid","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0271","0.02","","","","0.0204","","","","","","1.9642","","","","has coordinates","192354","2020-10-21","18:00:00",""
"2100549","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","298","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr4 O14 P10 -","- Cr8 O28 P20 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0494","0.0227","","","0.0411","0.0577","","","","","","1.61","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100550","7.0464","","8.4073","","4.6394","","90","","108.708","","90","","260.322","","140","","140","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O8 P4 -","- Cr4 O16 P8 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0248","0.0205","","","0.0396","0.0435","","","","","","1.71","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100551","21.1392","","8.4073","","9.2788","","90","","108.708","","90","","1561.93","","140","","140","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O7 P2 -","- Cr24 O84 P24 -","12","1.5","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","2.48","2.05","","","3.96","4.35","","","","","","1.74","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2100552","4.3411","0.0007","14.756","0.002","9.69","0.002","90","","90.157","0.002","90","","620.71","0.18","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H6 N2 O Se -","- C5 H6 N2 O Se -","- C20 H24 N8 O4 Se4 -","4","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0264","0.0246","","","0.0727","0.0742","","","","","","0.803","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100553","8.394","0.002","10.029","0.002","14.931","0.004","101.023","0.004","100.893","0.004","105.705","0.004","1148.5","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 N2 O Se -","- C6 H8 N2 O Se -","- C36 H48 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0724","0.056","","","0.136","0.146","","","","","","1.03","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100554","10.568","0.007","11.257","0.007","28.79","0.02","90","","90","","90","","3425","4","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C112 H160 N32 O16 Se16 -","16","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.21","0.173","","","0.387","0.408","","","","","","1.18","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100555","8.9192","0.0009","10.6403","0.001","15.1965","0.0015","106.019","0.002","105.366","0.002","96.166","0.002","1311","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C42 H60 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0355","0.028","","","0.0674","0.071","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100556","8.841","0.003","11.259","0.003","12.424","0.004","90.45","0.005","105.35","0.004","92.945","0.005","1190.7","0.6","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H12 Cl2 N2 O Se -","- C8 H12 Cl2 N2 O Se -","- C32 H48 Cl8 N8 O4 Se4 -","4","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0797","0.0523","","","0.0929","0.0985","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100557","6.603","0.002","7.7","0.003","13.037","0.005","75.969","0.006","86.808","0.006","73.113","0.006","615.3","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C7 H10 I2 N2 O Se -","- C7 H10 I2 N2 O Se -","- C14 H20 I4 N4 O2 Se2 -","2","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0652","0.0382","","","0.0834","0.0909","","","","","","0.87","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100558","4.833","0.0002","9.797","0.0005","14.1796","0.0008","83.49","0.003","84.431","0.003","89.353","0.003","663.91","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0939","0.084","","","0.214","0.221","","","","","","1.04","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100559","5.0717","0.0006","11.8615","0.0014","11.9385","0.0014","83.161","0.002","82.785","0.002","84.358","0.002","704.9","0.14","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0702","0.0415","","","0.0859","0.0968","","","","","","0.98","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100560","19.9444","0.001","19.9444","0.001","9.8918","0.001","90","","90","","120","","3407.6","0.4","150","2","150","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C7 H10 N2 O2 -","- C7 H10 N2 O2 -","- C126 H180 N36 O36 -","18","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0605","0.0441","","","0.124","0.131","","","","","","1.05","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100561","7.895","","5.5964","","5.5809","","90","","90.034","","90","","246.584","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- La O3 Ti0.5 Zn0.5 -","- La4 O12 Ti2 Zn2 -","- La4 O12 Ti2 Zn2 -","","","WS5035","R. Ubic; Y. Hu; I. Abrahams","Neutron and electron diffraction studies of La(Zn~1/2~Ti~1/2~)O~3~ perovskite","Acta Crystallographica Section B","2006","62","4","521","529","10.1107/S0108768106015527","","","1.54056","Cu-ka1","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100562","11.7105","0.0001","7.1198","0.0001","6.8621","0.0001","90","","95.5627","0.0003","90","","569.443","0.013","5","","5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","cyclohexanone","cyclohexanone","","- C6 D10 O -","- C6 D10 O -","- C24 D40 O4 -","4","1","WS5037","R. M. Ibberson","The low-temperature phase III structure and phase transition behaviour of cyclohexanone","Acta Crystallographica Section B","2006","62","4","592","598","10.1107/S0108768106015485","","neutron","","time-of-flightneutron","","","","","","","","","","1.86","","","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100563","17.55","0.02","17.55","0.02","8.08","0.01","90","","90","","120","","2155","4","293","2","293","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.2147","0.115","","","0.2598","0.2947","","","","","","1.015","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100564","18.0946","0.0013","18.0946","0.0013","8.4041","0.0009","90","","90","","120","","2383","0.4","220","2","220","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O)","Acta Crystallographica Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.057","0.044","","","0.1221","0.1307","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100565","6.0631","","9.0661","","14.4494","","85.248","","78.531","","75.8","","754.136","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100566","6.2027","","9.1431","","14.7554","","86.373","","78.776","","76.363","","797.53","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100567","17.4389","","17.4389","","8.021","","90","","90","","120","","2112.5","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100568","17.5898","","17.5898","","8.1014","","90","","90","","120","","2170.76","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100569","6.1741","0.00007","6.12484","0.00007","8.6522","0.00009","90","","90.2691","0.0006","90","","327.183","0.006","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","1","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100570","6.18505","0.00007","6.13219","0.00007","8.65846","0.0001","90","","90.2288","0.0006","90","","328.395","0.007","","","","","","","","","","","","3","I 1 2/m 1","-I 2y","12","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","0.5","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100571","6.17944","0.00013","6.17944","","15.0393","0.0003","90","","90","","120","","497.344","0.014","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba6 Bi6 O18 -","6","0.333333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100572","8.77586","0.00015","8.77586","","8.77586","","90","","90","","90","","675.879","0.012","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba8 Bi8 O24 -","8","0.0416667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100573","6.06777","0.00012","6.01862","0.00011","8.50818","0.00016","90","","90.2161","0.001","90","","310.713","0.01","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba4 Bi2 O12 Sb2 -","2","0.25","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100574","6.05716","0.00008","6.05716","","14.7813","0.0002","90","","90","","120","","469.658","0.009","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba6 Bi3 O18 Sb3 -","3","0.166667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100575","8.5793","0.0002","8.57934","","8.57934","","90","","90","","90","","631.48","0.015","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba8 Bi4 O24 Sb4 -","4","0.0208333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100576","10.9992","0.0001","10.9992","0.0001","6.7639","0.0002","90","","90","","120","","708.68","0.02","296","2","296","2","","","","","","","","4","P 63/m","-P 6c","176","","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54178","CuKα","","0.0819","0.0764","","","0.207","0.2121","","","","","","1.124","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100577","10.4105","0.0003","13.1294","0.0005","8.6735","0.0003","90","","98.222","0.002","90","","1173.34","0.07","293","","293","","","","","","","","","4","P 21/n","-P 2yn","14","1,3,5-tris(2-hydroxyethyl)cyanuric acid","1,3,5-tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione","","- C9 H15 N3 O6 -","- C9 H15 N3 O6 -","- C36 H60 N12 O24 -","4","","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.475","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100578","10.983","0.0003","10.983","0.0005","6.7555","0.0002","90","","90","","120","","705.72","0.04","293","","293","","","","","","","","","4","P 63/m","-P 6c","176","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100579","11.3588","0.0001","11.3588","0.0001","20.2725","0.0003","90","","90","","120","","2265.18","0.04","293","","293","","","","","","","","","3","P 61","P 61","169","triethyl-1,3,5-benzenetricarboxylate","triethyl-1,3,5-benzenetricarboxylate","","- C15 H18 O6 -","- C15 H18 O6 -","- C90 H108 O36 -","6","1","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","5.36","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100580","4.8591","0.0012","14.395","0.003","12.25","0.003","90","","92.151","0.016","90","","856.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","o-acetoamidobenzoic acid alpha polymorph","α-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.0572","0.0572","","","0.1278","0.1278","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100581","7.788","0.001","8.972","0.002","12.547","0.002","90","","101.12","0.01","90","","860.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","o-acetoamidobenzoic acid beta polymorph","β-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.058","0.058","","","0.1476","0.1476","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100582","13.1804","0.0003","7.5099","0.0002","13.8849","0.0003","90","","111.163","0.0012","90","","1281.68","0.05","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(2-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0329","0.0252","","","0.0587","0.0624","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100583","10.0528","0.0003","4.8703","0.001","13.5719","0.0003","90","","109.945","0.0017","90","","624.63","0.13","120","2","120","2","","","","","","","","5","P 1 c 1","P -2yc","7","","N-(2-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C26 H18 I2 N4 O6 -","2","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0209","0.019","","","0.047","0.0479","","","","","","1.211","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100584","11.0552","0.0003","8.9521","0.0002","12.8921","0.0003","90","","96.3899","0.001","90","","1267.97","0.05","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(3-iodophenyl)-2-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0215","0.0202","","","0.0452","0.0456","","","","","","1.108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100585","13.8494","0.0004","10.0495","0.0003","9.4203","0.0003","90","","105.235","0.0016","90","","1265.03","0.07","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","N-(3-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0185","0.018","","","0.0525","0.0527","","","","","","1.244","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100586","7.4798","0.0002","14.0889","0.0007","11.8138","0.0006","90","","93.259","0.003","90","","1242.95","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(3-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0917","0.0838","","","0.2749","0.2857","","","","","","1.173","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100587","5.1047","0.0003","15.3015","0.0009","16.4806","0.0009","95.356","0.002","95.498","0.002","91.15","0.002","1275.23","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.6712","synchrotron","","0.0334","0.0288","","","0.0716","0.0741","","","","","","1.043","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100588","7.9853","0.0018","8.959","0.002","9.055","0.002","103.228","0.003","100.715","0.003","99.844","0.004","604","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 N O5 Zn -","- C11 H11 N O5 Zn -","- C22 H22 N2 O10 Zn2 -","2","1","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.063","0.0561","","","0.1548","0.1589","","","","","","1.169","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100589","19.236","0.004","10.588","0.002","16.247","0.003","90","","109.109","0.003","90","","3126.7","1.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H24 O14 Zn3 -","- C28 H24 O14 Zn3 -","- C112 H96 O56 Zn12 -","4","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.0726","0.0415","","","0.0894","0.1015","","","","","","1.05","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100590","12.968","0.002","9.761","0.003","18.336","0.002","90","","108.69","0.03","90","","2198.6","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H44 N4 O18 Zn3 -","- C36 H44 N4 O18 Zn3 -","- C72 H88 N8 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.846","synchrotron","","0.1346","0.0642","","","0.1175","0.133","","","","","","0.82","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100591","11.777","0.004","14.727","0.006","19.487","0.007","90","","101.748","0.007","90","","3309","2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H66 N6 O18 Zn3 -","- C60 H66 N6 O18 Zn3 -","- C120 H132 N12 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.1184","0.0709","","","0.1796","0.2068","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100592","8.3096","0.0003","8.595","0.0003","5.4647","0.0003","90","","90","","90","","390.29","0.03","298","","298","","4500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.385","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100593","6.87","0.0003","9.6396","0.0005","5.6058","0.0003","90","","90","","90","","371.24","0.03","298","","298","","5200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.377","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100594","6.6874","0.0003","9.5815","0.0006","5.5619","0.0003","90","","90","","90","","356.38","0.04","298","","298","","7300000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.386","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100595","6.5477","0.0004","9.5405","0.0006","5.6092","0.0004","90","","90","","90","","350.4","0.04","298","","298","","8100000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.381","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100596","11.037","0.002","16.419","0.003","7.1497","0.0014","90","","103.68","0.03","90","","1258.9","0.4","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C3 H4 K N3 O4 -","- C3 H4 K N3 O4 -","- C24 H32 K8 N24 O32 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0701","0.0576","","","0.1402","0.1508","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100597","13.062","0.004","6.62","0.002","6.817","0.002","90","","90","","90","","589.5","0.3","150","2","150","2","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C3 H K2 N3 O3 -","- C3 H K2 N3 O3 -","- C12 H4 K8 N12 O12 -","4","0.25","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0275","0.0243","","","0.0617","0.0639","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100598","12.8143","0.0015","16.3214","0.0019","11.8498","0.0014","90","","97.52","0.002","90","","2457","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C48 D68 K12 N48 O64 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0443","0.0335","","","0.088","0.0949","","","","","","1.071","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100599","12.824","0.002","16.332","0.003","23.713","0.004","90","","97.514","0.003","90","","4923.8","1.4","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C96 D136 K24 N96 O128 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","neutron","","neutron","","0.0678","0.0678","","","0.182","0.182","","","","","","1.033","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100600","13.1499","0.0015","16.6185","0.0019","11.8444","0.0013","90","","99.584","0.002","90","","2552.2","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 H16 N12 O16 Rb3 -","- C12 H16 N12 O16 Rb3 -","- C48 H64 N48 O64 Rb12 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0485","0.0338","","","0.0723","0.0774","","","","","","1.141","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100601","6.6614","0.0001","13.3104","0.0002","7.4914","0.0001","90","","90","","90","","664.232","0.017","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","","0.71073","MoKα","","0.0389","0.032","","","0.0779","0.0832","","","","","","1.022","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100602","6.656","0.0001","13.314","0.0002","7.468","0.0001","90","","90","","90","","661.799","0.017","100","1","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","neutron","","neutron","","0.0699","0.0698","","","0.181","0.1812","","","","","","1.208","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100603","8.0348","0.0015","5.8899","0.0008","8.565","0.003","90","","123.59","0.02","90","","337.65","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0999","0.0707","","","0.1578","0.1807","","","","","","1.225","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100604","7.9948","0.0012","5.8726","0.0008","8.542","0.002","90","","123.677","0.016","90","","333.74","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0919","0.0624","","","0.1754","0.197","","","","","","1.073","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100605","7.8523","0.0011","5.8106","0.0009","8.474","0.002","90","","124.027","0.016","90","","320.44","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1326","0.0963","","","0.1835","0.2013","","","","","","1.158","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100606","7.6778","0.0017","5.721","0.001","8.395","0.003","90","","124.55","0.02","90","","303.71","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1573","0.1204","","","0.2932","0.3256","","","","","","1.139","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100607","15.35","0.09","3.852","0.003","8.65","0.07","90","","103.3","0.4","90","","498","5","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2523","0.1182","","","0.3024","0.4076","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100608","15.309","0.004","3.8375","0.0005","8.3341","0.0016","90","","102.606","0.019","90","","477.81","0.17","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2227","0.1336","","","0.3232","0.4006","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100609","4.1772","0.00004","4.1772","0.00004","26.3246","0.0004","90","","90","","120","","397.8","0.008","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al6 Ca6 Si6 -","6","0.5","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.03","","","","0.0817","","","","","","1.961","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100610","4.1772","0.00004","4.1772","0.00004","21.9372","0.0003","90","","90","","120","","331.5","0.006","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al5 Ca5 Si5 -","5","0.416667","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.0345","","","","0.0863","","","","","","1.993","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100611","4.0904","","2.9755","","4.7359","","90","","90.2935","","90","","57.6416","","295","","","","","","","","","","","3","P2/m(\a1/2\g)00","","","","","","- Ga0.444 O3.556 Ti1.444 -","- Ga3.26 O12 Ti1.884 -","- Ga3.26 O12 Ti1.884 -","1","","CK5017","Michiue, Yuichi; Yamamoto, Akiji; Tanaka, Masahiko","Superspace description of the homologous series Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure based on rutile","Acta Crystallographica, Section B","2006","62","2","737","744","10.1107/S010876810602369X","","","0.8","synchrotron","","0.0408","0.0398","","","0.0387","0.0387","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100612","3.6733","0.0004","6.312","0.0005","11.9039","0.0012","92.484","0.008","90.687","0.009","89.941","0.008","275.72","0.05","","","293","","","","","","","","","5","C -1","","","","","","- Cu0.299 Pb0.951 S3.357 Sb0.406 Sn0.851 -","- Cu0.298 Pb1.402 S4 Sb0.598 Sn0.851 -","- Cu0.596 Pb2.804 S8 Sb1.196 Sn1.702 -","2","","CK5020","M. Evain; V. Petricek; Y. Moëlo; C. Maurel","First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals","Acta Crystallographica Section B","2006","62","5","775","789","10.1107/S010876810602547X","","","0.71069","MoKα","","0.0741","0.0741","","","0.0895","0.0895","","","","","","2.65","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2100613","27.299","0.002","5.4343","0.0002","17.576","0.001","90","","116.215","0.002","90","","2339.2","0.3","295","","295","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(2Z)-1-(2-hydroxyphenyl)-3-phenyl-1,3-propanedione enol","","- C15 H12 O3 -","- C15 H12 O3 -","- C120 H96 O24 -","8","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0865","0.0554","","","0.1247","0.1469","","","","","","1.114","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100614","13.932","0.001","5.3108","0.0002","17.878","0.001","90","","105.137","0.003","90","","1276.9","0.1","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C15 H11 Cl O3 -","- C15 H11 Cl O3 -","- C60 H44 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0832","0.0552","","","0.1306","0.155","","","","","","1.111","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100615","17.602","0.001","6.8423","0.0002","21.662","0.001","90","","90","","90","","2609","0.2","295","","295","","","","","","","","","3","P c a 21","P 2c -2ac","29","","(2Z)-1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione enol","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.1214","0.0519","","","0.104","0.1283","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100616","14.147","0.001","5.33","0.0003","18.618","0.002","90","","104.777","0.004","90","","1357.4","0.2","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-4-methyl-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C16 H13 Cl O3 -","- C16 H13 Cl O3 -","- C64 H52 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0836","0.0554","","","0.1327","0.1602","","","","","","1.122","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100617","5.6849","0.0001","9.028","0.0002","14.8742","0.0004","74.923","0.001","83.543","0.002","71.815","0.002","699.89","0.03","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H14 Cl N O6 -","- C14 H14 Cl N O6 -","- C28 H28 Cl2 N2 O12 -","2","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0413","0.0349","","","0.079","0.0835","","","","","","1.102","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2100618","11.359","0.003","18.383","0.004","23.325","0.007","90","","90","","90","","4871","2","298","","298","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C45 H67 N9 O11 S -","- C45 H60 N9 O11 S -","- C180 H240 N36 O44 S4 -","4","1","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.5418","CuKα","","0.0634","0.0524","","","0.1284","0.1382","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100619","14.0346","0.0008","9.8834","0.0007","25.617","0.002","90","","98.152","0.003","90","","3517.4","0.4","298","","298","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C37 H48 N4 O4 S -","- C37 H48 N4 O4 S -","- C148 H192 N16 O16 S4 -","4","2","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.54184","CuKα","","0.1058","0.0748","","","0.1697","0.1868","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100620","7.851","0.003","21.976","0.005","11.332","0.004","90","","90","0.03","90","","1955.2","1.1","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.087","0.0463","","","0.0806","0.0867","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100621","7.851","0.003","21.976","0.005","5.666","0.002","90","","90","","90","","977.6","0.6","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C12 H62 N10 O30 P4 -","2","0.5","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0498","0.0394","","","0.0986","0.1027","","","","","","1.016","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2100622","7.851","0.002","22.048","0.004","11.325","0.003","90","","90.04","0.02","90","","1960.3","0.8","50","2","50","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0867","0.0446","","","0.0972","0.1074","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100623","7.855","0.002","22.105","0.004","11.317","0.003","90","","90.05","0.02","90","","1965","0.8","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.1051","0.0442","","","0.0823","0.0923","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100624","7.861","0.002","22.163","0.004","11.315","0.003","90","","90.06","0.02","90","","1971.3","0.8","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0971","0.0472","","","0.1088","0.1223","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100625","14.331","0.007","4.535","0.002","6.514","0.003","90","","91.67","0.02","90","","423.2","0.3","298","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","1.2413","neutron","","","0.051","","","","0.0603","","","","","","3.9","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100626","14.26","0.02","4.517","0.009","6.497","0.01","90","","92.19","0.13","90","","418.2","1.1","240","","240","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","2.21","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100627","28.483","0.012","9.016","0.005","6.502","0.003","90.09","0.05","92.21","0.03","90.49","0.03","1668.4","1.4","210","","210","","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- H8 O16 P4 Tl4 -","- H2 O4 P Tl -","- H32 O64 P16 Tl16 -","16","","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","1.933","","","","has coordinates","288351","2023-12-15","18:00:08",""
"2100628","7.595","0.0004","7.595","0.0004","12.0731","0.0006","90","","90","","120","","603.12","0.05","","","300","","","","","","","","","6","P -3 m 1","-P 3 2""","164","","","","- Ag14.585 As0.337 Cu1.415 S8.341 Sb1.663 Se2.659 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","1","0.0833333","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0768","0.0489","","","0.0575","0.0596","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100629","13.1426","0.0014","7.5879","0.0007","23.729","0.004","90","","90","","90","","2366.4","0.5","","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Ag14.691 Cu1.309 S8.369 Sb2 Se2.631 -","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag58.764 Cu5.236 S33.48 Sb8 Se10.52 -","4","1","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0994","0.0692","","","0.0731","0.0758","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100630","8.367","0.0002","8.4724","0.0002","23.6852","0.0005","90","","92.514","0.001","90","","1677.39","0.07","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","4-O-Methylalpinumisoflavone","","","- C21 H18 O5 -","- C21 H18 O5 -","- C84 H72 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0791","0.0296","","","","0.0208","","","","","","1.1422","","","","has coordinates","192324","2020-10-21","18:00:00",""
"2100631","9.0604","0.0007","19.0147","0.0014","10.5963","0.0008","90","","101.333","0.002","90","","1789.9","0.2","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","O,O-Dimethylalpinumisoflavone","","","- C22 H20 O5 -","- C22 H20 O5 -","- C88 H80 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.1214","0.0428","","","","0.0279","","","","","","1.3036","","","","has coordinates","192325","2020-10-21","18:00:00",""
"2100632","11.9602","0.0003","18.6249","0.0005","19.9648","0.0005","90","","90","","90","","4447.3","0.2","120","","120","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C52 H52 O10 -","- C52 H52 O10 -","- C208 H208 O40 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0481","0.0286","","","","0.0213","","","","","","1.5864","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100633","12.3378","0.0015","14.417","0.002","16.1439","0.0016","100.927","0.009","106.487","0.008","104.11","0.01","2565","0.6","","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H36 Mo8 N4 O30 -","- C12 H28 Mo8 N4 O30 -","- C36 H84 Mo24 N12 O90 -","3","1.5","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1146","0.0576","","","0.1076","0.1351","","","","","","1.43","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100634","7.8907","0.0005","10.0855","0.0003","12.4131","0.0008","113.685","0.004","92.857","0.007","101.244","0.005","878.2","0.09","","","293","","","","","","","","","5","P-1(\a\b\g)0","","","","","","- C12 H37.32 Mo8 N4 O30.66 -","- C12 H28 Mo8 N4 O30.682 -","- C12 H28 Mo8 N4 O30.682 -","1","","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1076","0.0517","","","0.1194","0.1327","","","","","","1.34","","","","has coordinates","198633","2020-10-21","18:00:00",""
"2100635","5.1979","0.0004","5.1979","","13.339","0.002","90","","90","","120","","312.11","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100636","2.9034","0.0012","2.9034","","2.8397","0.0021","90","","90","","120","","20.731","0.012","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100637","3.5451","0.0024","3.5451","","3.5451","","90","","90","","90","","44.56","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100638","5.0094","0.0005","5.0094","","13.3971","0.0021","90","","90","","120","","291.15","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100639","2.9039","0.0023","2.9039","","2.8293","0.0035","90","","90","","120","","20.662","0.018","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100640","3.5359","0.0025","3.5359","","3.5359","","90","","90","","90","","44.21","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100641","4.919","0.0005","4.919","","13.4307","0.002","90","","90","","120","","281.44","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100642","2.896","0.0018","2.896","","2.8389","0.0028","90","","90","","120","","20.62","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100643","3.5315","0.003","3.5315","","3.5315","","90","","90","","90","","44.04","0.11","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100644","4.7683","0.0005","4.7683","","13.4386","0.0022","90","","90","","120","","264.61","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100645","2.8934","0.0016","2.8934","","2.8315","0.0024","90","","90","","120","","20.528","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100646","3.5251","0.002","3.5251","","3.5251","","90","","90","","90","","43.8","0.08","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100647","4.6866","0.0006","4.6866","","13.3677","0.003","90","","90","","120","","254.27","0.07","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100648","2.89","0.0021","2.89","","2.8212","0.0032","90","","90","","120","","20.406","0.017","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100649","3.5194","0.0031","3.5194","","3.5194","","90","","90","","90","","43.59","0.12","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100650","5.1145","0.0005","5.1145","","13.347","0.002","90","","90","","120","","302.36","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100651","2.9036","0.0017","2.9036","","2.828","0.003","90","","90","","120","","20.646","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100652","3.54","0.002","3.5398","","3.5398","","90","","90","","90","","44.36","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100653","4.9636","0.0005","4.9636","","13.419","0.002","90","","90","","120","","286.32","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100654","2.9017","0.0018","2.9017","","2.834","0.003","90","","90","","120","","20.668","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100655","3.533","0.003","3.5327","","3.5327","","90","","90","","90","","44.09","0.1","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100656","4.84","0.0004","4.84","","13.4413","0.0019","90","","90","","120","","272.69","0.04","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100657","2.8991","0.0016","2.8991","","2.834","0.003","90","","90","","120","","20.624","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100658","3.532","0.002","3.5316","","3.5316","","90","","90","","90","","44.04","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100659","4.7202","0.0005","4.7202","","13.411","0.002","90","","90","","120","","258.77","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100660","2.889","0.0016","2.889","","2.827","0.003","90","","90","","120","","20.434","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100661","3.521","0.002","3.5206","","3.5206","","90","","90","","90","","43.64","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100662","5.1404","0.001","11.363","0.002","9.885","0.002","90","","96.21","0.03","90","","574","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","1,2,3-trichloropropane","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0798","0.0625","","","0.1508","0.1668","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100663","5.1285","0.001","11.377","0.002","9.859","0.002","90","","96.13","0.03","90","","571.95","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0718","0.0607","","","0.151","0.1616","","","","","","1.021","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100664","5.065","0.001","7.181","0.001","5.508","0.001","90","","115.07","0.03","90","","181.46","0.07","224","2","224","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0575","0.0451","","","0.1232","0.1324","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100665","5.07","0.001","7.185","0.001","5.501","0.001","90","","115.11","0.03","90","","181.45","0.07","243","2","243","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0464","0.0398","","","0.1071","0.1121","","","","","","1.105","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2100666","5.102","0.001","7.197","0.001","5.535","0.001","90","","115.18","0.03","90","","183.93","0.07","274","2","274","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.1","0.085","","","0.1958","0.2101","","","","","","1.035","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100667","5.078","0.005","7.204","0.008","5.528","0.012","90","","115.24","0.18","90","","182.9","0.6","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.108","0.0838","","","0.1209","0.1297","","","","","","1.245","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100668","4.949","0.006","7.704","0.008","4.96","0.03","90","","116.7","1.1","90","","168.9","1.9","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.146","0.1423","","","0.2646","0.2664","","","","","","1.76","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100669","4.82","0.05","7.563","0.005","4.873","0.018","90","","114.5","0.8","90","","162","2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0879","0.0637","","","0.1739","0.2116","","","","","","0.959","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100670","9.69","0.1","7.488","0.005","4.849","0.014","90","","114","0.7","90","","321","4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I gamma","","- C2 H8 N2 -","- C2 H8 N2 -","- C8 H32 N8 -","4","1","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.241","0.2374","","","0.4312","0.4331","","","","","","1.393","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100671","5.1","0.03","5.212","0.002","7.262","0.012","90","","111.6","0.4","90","","179.5","1.2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0681","0.0552","","","0.0966","0.1036","","","","","","1.096","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100672","5.031","0.01","5.132","0.003","7.167","0.005","90","","110.6","0.12","90","","173.2","0.4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0886","0.0737","","","0.2315","0.2533","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100673","4.9921","0.0018","5.137","0.004","7.2","0.004","90","","110.87","0.05","90","","172.53","0.19","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0653","0.0585","","","0.1394","0.1486","","","","","","1.074","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100674","8.2033195","0.0000004","8.2033195","0.0000004","4.3941092","0.000001","90","","90","","120","","256.083","0.00006","273","","298","","","","","","","","","3","P 3","P 3","143","Gallium Arseniate","","","- As Ga O4 -","- As0.75 Ga0.75 Ge0.75 O4.5 -","- As3 Ga3 Ge3 O18 -","4","1.33333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100675","11.0771","0.0005","11.0771","0.0005","11.0771","0.0005","90","","90","","90","","1359.18","0.11","273","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- As2 O3 -","- As2 O2.99994 -","- As32 O47.999 -","16","0.0833333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100676","12.031","0.002","4.3385","0.0009","14.795","0.003","90","","109.51","0.03","90","","727.9","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","methylene bromide","Dibromomethane","","- C H2 Br2 -","- C H2 Br2 -","- C8 H16 Br16 -","8","1","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.1616","0.0676","","","0.1293","0.1486","","","","","","0.891","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100677","7.3128","0.0015","13.074","0.003","4.7465","0.0009","90","","90","","90","","453.8","0.16","293","2","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0279","0.0264","","","0.0759","0.0764","","","","","","1.334","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100678","7.411","0.003","13.137","0.004","4.7942","0.0015","90","","90","","90","","466.8","0.3","2702","","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0653","0.063","","","0.1738","0.1769","","","","","","1.138","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100679","8.9727","0.0002","9.7552","0.0002","10.0208","0.0002","89.081","0.001","71.002","0.001","85.786","0.001","827.08","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H19 N O -","- C22 H19 N O -","- C44 H38 N2 O2 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0638","0.0487","","","0.1099","0.1204","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100680","14.238","0.0003","14.3109","0.0003","16.8047","0.0003","90","","90","","90","","3424.1","0.12","150","","150","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C22 H19 N O2 -","- C22 H19 N O2 -","- C176 H152 N8 O16 -","8","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0721","0.0562","","","0.1123","0.1318","","","","","","1.351","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100681","6.9599","0.0002","8.4786","0.0003","17.1616","0.0006","82.282","0.002","78.773","0.002","75.599","0.002","958.18","0.06","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H20 N2 O4 -","- C23 H20 N2 O4 -","- C46 H40 N4 O8 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0751","0.0555","","","0.1091","0.1234","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100682","7.72","0.0002","8.9566","0.0003","9.5777","0.0003","93.83","0.002","92.083","0.002","105.755","0.002","634.92","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C30 H34 N2 O6 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0581","0.0515","","","0.138","0.1451","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100683","14.0608","0.0003","6.6407","0.0001","14.4581","0.0003","90","","107.312","0.001","90","","1288.85","0.04","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C60 H68 N4 O12 -","4","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0652","0.0526","","","0.1122","0.1229","","","","","","1.146","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100684","7.478","0.002","18.007","0.002","11.416","0.002","90","","98.58","0.03","90","","1520","0.5","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium N-4-nitrobenzoyl-L-alaninate dimethanol solvate","","- C33 H40 N4 O9 -","- C33 H40 N4 O9 -","- C66 H80 N8 O18 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0364","0.0335","","","0.0815","0.0833","","","","","","1.044","","","","has coordinates","211413","2020-10-21","18:00:00",""
"2100685","7.868","0.002","10.757","0.002","34.038","0.003","90","","90","","90","","2880.8","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-alaninate dihydrate","","- C31 H36 N4 O9 -","- C31 H36 N4 O9 -","- C124 H144 N16 O36 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1004","0.0639","","","0.1013","0.1164","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100686","8.131","0.002","10.648","0.002","33.057","0.003","90","","90","","90","","2862","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-serinate dihydrate","","- C31 H36 N4 O10 -","- C31 H36 N4 O10 -","- C124 H144 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1309","0.0942","","","0.2479","0.2808","","","","","","1.06","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100687","7.483","0.002","11.5","0.002","34.436","0.003","90","","90","","90","","2963.4","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-L-serinate methanol solvate hydrate","","- C32 H38 N4 O10 -","- C32 H38 N4 O10 -","- C128 H152 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1033","0.0554","","","0.0733","0.0817","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100688","7.536","0.002","11.092","0.002","19.54","0.002","90","","98.55","0.03","90","","1615.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium hydrogen N-4-nitrobenzoyl-L-aspartate 3.75-hydrate","","- C32 H39.5 N4 O12.75 -","- C32 H38.5 N4 O12.75 -","- C64 H77 N8 O25.5 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0602","0.049","","","0.1186","0.1258","","","","","","1.058","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100689","8.197","0.002","9.967","0.002","36.351","0.004","90","","90","","90","","2969.9","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium hydrogen N-4-nitrobenzoyl-D-aspartate 2.25-hydrate","","- C32 H36.5 N4 O11.25 -","- C32 H32 N4 O11.25 -","- C128 H128 N16 O45 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1631","0.1145","","","0.2827","0.3269","","","","","","1.085","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100690","8.5353","","8.5353","","10.4128","","90","","90","","90","","758.586","","110","","110","","","","","","","","","4","X4bm","","","","","","- Ba2 O8 Si2 Ti -","","","4","","CK5019","L. Bindi; M. Dusek; V. Petricek; P. Bonazzi","Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite","Acta Crystallographica Section B","2006","62","6","1031","1037","10.1107/S0108768106030059","","","0.71069","MoKα","","0.0173","0.0123","","","0.0173","0.0179","","","","","","0.94","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100691","5.4534","0.00005","112.747","0.002","8.19543","0.00011","90","","88.838","0.001","90","","5037.96","0.12","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","MOM beta1","1,3-dimyristoyl-2-oleoylglycerol","","- C49 H92 O6 -","- C49 H92 O6 -","- C196 H368 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","7.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100692","5.45004","0.00015","121.319","0.009","8.209","0.0003","90","","88.851","0.002","90","","5426.6","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POP beta1","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","6.02","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100693","5.44713","0.00008","125.97","0.006","8.212","0.00018","90","","88.8457","0.0012","90","","5633.7","0.3","295","","275","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-POP beta1","(1,3-distearoyl-2-oleoylglycerol) (1,3-dipalmitoyl-2-oleoylglycerol)","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","2.91","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100694","5.44231","0.00012","129.903","0.01","8.1837","0.0003","90","","88.7141","0.0019","90","","5784.2","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-beta-1","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C228 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","3.66","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100695","5.44501","0.00006","125.976","0.006","8.19539","0.00015","90","","88.7912","0.001","90","","5620.3","0.3","","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POS beta1","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","2.64","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100696","5.4393","0.00009","134.645","0.009","8.1996","0.0002","90","","88.7349","0.0015","90","","6003.7","0.4","294","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOA beta1","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C59 H112 O6 -","- C236 H448 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.85019","","","","","","","","","","","3.45","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100697","5.44442","0.00007","127.399","0.009","8.1951","0.0002","90","","88.7123","0.0012","90","","5682.8","0.4","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bahia beta6 cocoa butter","","","- C54.96 H108 O6 -","- C54.96 H108 O6 -","- C219.84 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","4.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100698","5.44779","0.00018","128.71","0.02","8.20093","0.00018","90","","88.614","0.003","90","","5748.7","0.9","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","beta(VI)Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","1.54059","CuKα~1~","","","","","","","","","","5.09","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100699","5.44014","0.0001","130.295","0.007","8.2209","0.0003","90","","88.7547","0.0016","90","","5825.8","0.4","298","","298","","","","","","","","","3","C 1 c 1","C -2yc","9","SOS-beta2","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C56.9996 H108 O6 -","- C227.998 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","3.86","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100700","5.44219","0.00006","127.638","0.008","8.21365","0.00017","90","","88.6936","0.0009","90","","5704","0.4","280","","285","","","","","","","","","3","C 1 c 1","C -2yc","9","Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","synchrotron","","","","","","","","","","3.15","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100701","5.44708","0.00008","121.622","0.004","8.2196","0.0002","90","","88.7785","0.0014","90","","5444.1","0.2","280","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POP beta2","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","","","","","","","","","","","4.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100702","5.4243","0.0002","126.529","0.012","8.1206","0.0005","90","","88.51","0.003","90","","5571.5","0.7","250","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POS beta2","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","0.79948","","","","","","","","","","","5.07","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100703","5.4375","0.0003","135.29","0.03","8.213","0.0007","90","","88.644","0.005","90","","6040.1","1.5","298","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","SOA beta2","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C58.9996 H112 O6 -","- C235.998 H448 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","2.7","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100704","6.6695","","6.6695","","6.6695","","113.838","","113.838","","113.838","","182.39","","","","293","","","","","","","","","2","R -3 :R","-P 3*","148","Ni4Ti3","Ni4Ti3","","- Ni4 Ti3 -","- Ni8 Ti6 -","- Ni8 Ti6 -","","","LC5049","Tirry, Wim; Schryvers, Dominique; Jorissen, Kevin; Lamoen, Dirk","Electron-diffraction structure refinement of Ni~4~Ti~3~ precipitates in Ni~52~Ti~48~","Acta Crystallographica Section B","2006","62","6","966","971","10.1107/S0108768106036457","","","0.0196875","monochromatic","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100705","6.8156","0.00007","8.85137","0.00009","8.88007","0.0001","79.8337","0.0008","90.0987","0.0009","90.3634","0.0009","527.29","0.01","298","","","","","","","","","","","3","P -1","-P 1","2","","","","- D9 Ni2 Zr4 -","- D9 Ni2 Zr4 -","- D36 Ni8 Zr16 -","4","2","LM5003","Sørby, Magnus H.; Fjellvåg, Helmer; Hauback, Bjørn C.; Gunnaes, Anette E.; Løvvik, Ole Martin","The crystal structure of Zr~2~NiD~4.5~","Acta Crystallographica Section B","2006","62","6","972","978","10.1107/S010876810603028X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100706","10.3474","","7.0763","","16.8321","","90","","90","","90","","1232.47","","","","298","","","","","","","","","4","Xmcm(0\b0)s0s","","","hexamethylenetetramine resorcinol","","","- C12 H18 N4 O2 -","","","4","","SN5041","Rodriguez, Soraya MAria Belluga; Palatinus, Lukas; Chapuis, Gervais","Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol","Acta Crystallographica Section B","2006","62","6","1043","1050","10.1107/S0108768106030382","","","0.71069","MoKα","","0.0932","0.0435","","","0.0605","0.0716","","","","","","1.66","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100707","10.346","0.004","5.0294","0.0017","13.478","0.005","90","","112.21","0.02","90","","649.3","0.4","273","","273","","","","5930000","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.71073","MoKα","","0.1042","0.0564","","0.1745","0.1419","0.1745","","","","","","0.9148","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100708","10.1833","0.0016","4.9766","0.0003","13.0109","0.0015","90","","111.938","0.01","90","","611.62","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0705","0.0485","","0.1359","0.1095","0.1359","","","","","","0.7929","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100709","9.851","0.003","4.9325","0.0007","12.286","0.003","90","","111.09","0.02","90","","557","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0597","0.0399","","0.1009","0.0823","0.1009","","","","","","0.8872","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100710","9.7148","0.0016","4.9322","0.0003","12.0145","0.0016","90","","110.607","0.011","90","","538.84","0.12","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0524","0.042","","0.107","0.0932","0.107","","","","","","0.8746","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100711","9.5728","0.0015","4.9342","0.0003","11.7537","0.0015","90","","110.064","0.01","90","","521.48","0.11","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0634","0.0442","","0.1117","0.091","0.1117","","","","","","0.9074","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100712","9.513","0.002","4.9319","0.0004","11.63","0.002","90","","109.859","0.014","90","","513.2","0.15","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0529","0.0406","","0.0937","0.0816","0.0937","","","","","","0.9435","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100713","7.677","0.003","5.7731","0.0008","12.159","0.003","90","","110.62","0.02","90","","504.4","0.3","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.1534","0.1253","","0.2752","0.2513","0.2752","","","","","","0.8169","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100714","3.7615","0.0006","5.6996","0.0012","5.9065","0.0008","110.8","0.015","91.164","0.012","91.443","0.015","118.28","0.04","90","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0361","","","","0.1055","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100715","3.8362","0.0002","5.998","0.0003","11.5007","0.0006","90","","108.79","0.001","90","","250.52","0.02","293","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0387","","","","0.106","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100716","3.77","0.003","5.98","0.003","11.458","0.014","90","","109.99","0.08","90","","242.8","0.4","90","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54184","CuKα","","","0.0466","","","","0.131","","","","","","1.087","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100717","3.8291","0.0002","5.7546","0.0003","5.9771","0.0002","111.121","0.003","89.936","0.004","92.453","0.004","122.73","0.01","293","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0431","","","","0.1239","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100718","10.8125","0.0001","10.7232","0.0001","10.6883","0.0001","90","","95.746","0.001","90","","1233.02","0.02","100","","5","","","","","","","","","1","P 1 21 1","P 2yb","4","cyclo-octasulfur","sulfur","","- S8 -","- S8 -","- S48 -","6","3","WS5045","W. I. F. David; R. M. Ibberson; S. F. J. Cox; P. T. Wood","Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","2006","62","6","953","959","10.1107/S0108768106039309","","neutron","","time-of-flightneutron","","","","","","","","","","3.19","","","","","","","has coordinates,has disorder","293657","2024-08-03","08:33:58",""
"2100719","12.484","0.0004","12.484","0.0004","3.9742","0.0003","90","","90","","90","","619.38","0.05","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.67 Nb2 O6 Sr0.33 -","- Ba0.66832 Nb2 O6 Sr0.33192 -","- Ba3.3416 Nb10 O30 Sr1.6596 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.033","0.027","","","0.0629","0.0646","","","","","","1.122","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100720","12.4844","0.0005","12.4844","0.0005","3.9572","0.0003","90","","90","","90","","616.77","0.06","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.52 Nb2 O6 Sr0.48 -","- Ba0.52 Nb2 O6 Sr0.48016 -","- Ba2.6 Nb10 O30 Sr2.4008 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0541","0.0299","","","0.0506","0.0545","","","","","","1.004","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100721","12.4575","0.0007","12.4575","0.0007","3.9382","0.0003","90","","90","","90","","611.17","0.07","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.39 Nb2 O6 Sr0.61 -","- Ba0.39016 Nb2 O6 Sr0.61016 -","- Ba1.9508 Nb10 O30 Sr3.0508 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0492","0.033","","","0.072","0.0758","","","","","","1.14","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100722","12.4179","0.0009","12.4179","0.0009","3.9074","0.0005","90","","90","","90","","602.54","0.1","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.14 Nb2 O6 Sr0.86 -","- Ba0.14256 Nb2 O6 Sr0.85748 -","- Ba0.7128 Nb10 O30 Sr4.2874 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0848","0.0451","","","0.0834","0.0913","","","","","","0.957","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100723","13.18949","0.00015","7.62045","0.00005","11.71698","0.00009","90","","112.278","0.0007","90","","1089.76","0.017","299","","299","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","bariummetagermanate","","","- Ba Ge O3 -","- Ba Ge O3 -","- Ba12 Ge12 O36 -","12","1.5","WS5051","Toebbens, Daniel M.; Kahlenberg, Volker; Gspan, Christian; Kothleitner, Gerhard","Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO~3~)","Acta Crystallographica Section B","2006","62","6","1002","1009","10.1107/S0108768106039140","","","1.54056","","","","","","","","","","","1.83","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106568","4.66325","","4.66325","","12.23875","","90","","90","","90","","266.143","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","Ce1.80 Rh0.98 In8","","- Ce1.8 In8 Rh0.98 -","- Ce1.798 In8 Rh0.982 -","- Ce1.798 In8 Rh0.982 -","1","0.0625","","Moshopoulou, E.G.; Ibberson, R.M.; Sarrao, J.L.; Fisk, Z.; Thompson, J.D.","Structure of Ce2 Rh In8: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica B (39,1983-)","2006","62","","173","189","","","","","","","","","","","","","","","","","","","","","","has coordinates","151380","2020-10-21","18:00:00",""
"2106577","6.56","","23.057","","6.978","","90","","90.08","","90","","1055.45","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","K2.6 Li5.4 (Li4 Si16 O38) (H2 O)4.3","","- K2.23 Li10.28 O41.784 Si16 -","- K2.23 Li10.28 O41.784 Si16 -","- K2.23 Li10.28 O41.784 Si16 -","1","0.25","","Park, S.-H.; Boysen, H.; Parise, J.B.","Structural disorder of a new zeolite-like lithosilicate, K2.6 Li5.4 [Li4 Si16 O38] . 4.3H2 O","Acta Crystallographica B (39,1983-)","2006","62","","42","51","","","","","","","","","","","","","","","","","","","","","","has coordinates","151454","2020-10-21","18:00:00",""
"2106614","5.1313","","5.1857","","5.3248","","90","","99.34","","90","","139.811","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Zr0.994 Hf0.006 O2","","- Hf0.006 O2 Zr0.994 -","- Hf0.006 O2 Zr0.994 -","- Hf0.024 O8 Zr3.976 -","4","1","","Yashima, M.; Tsunekawa, S.","Structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica B (39,1983-)","2006","62","","161","164","","","","","","","","","","","","","","","","","","","","","","has coordinates","151956","2020-10-21","18:00:00",""
"9011308","7.389","","7.389","","11.816","","90","","90","","120","","558.692","","","","15","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag12.226 As1.192 Cu3.772 S11 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11 Sb0.808 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 15 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011309","7.3721","","7.3721","","11.8104","","90","","90","","120","","555.876","","","","120","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag13.646 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.0404 As1.1792 Cu2.9656 S11 Sb0.8208 -","- Ag13.0404 As1.1792 Cu2.9656 S11 Sb0.8208 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 120 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011310","7.3876","","7.3876","","11.8882","","90","","90","","120","","561.893","","","","300","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 300 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011311","20.416","","6.4987","","4.9294","","90","","90.26","","90","","654.014","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Na O3.5 Si1.5 -","- Na O3.5 Si1.5 -","- Na8 O28 Si12 -","8","1","","Kruger, H.; Kahlenberg, V.; Friese, K.","Na2Si3O7: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal","Acta Crystallographica, Section B","2006","62","3","440","446","10.1107/S010876810600663X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011312","26.188","","15.1199","","23.784","","90","","90","","90","","9417.51","","","","100","","","","","","","","Hidalgo, Mexico","4","C 1 2/c 1","-C 2yc","15","","","Polybasite","- Ag29.629 Cu2.371 S22 Sb4 -","- Ag29.629 Cu2.371 S22 Sb4 -","- Ag237.032 Cu18.968 S176 Sb32 -","8","1","","Evain, M.; Bindi, L.; Menchetti, S.","Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 100 K Sample: polytype 222","Acta Crystallographica, Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011313","15.0954","","15.0954","","11.8825","","90","","90","","120","","2344.92","","","","120","","","","","","","","Hidalgo, Mexico","4","P 3 2 1","P 3 2""","150","","","Polybasite","- Ag29.04 Cu2.96 S22 Sb4 -","- Ag29.04 Cu2.96 S22 Sb4 -","- Ag58.08 Cu5.92 S44 Sb8 -","2","0.333333","","Evain, M.; Bindi, L.; Menchetti, S.","Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 120 K Sample: polytype 221","Acta Crystallographica, Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011314","3.12","","3.12","","4.61","","90","","90","","120","","38.863","","","","","","","","","","","","Synthetic","3","P -3 m 1","-P 3 2""","164","","","Theophrastite","- H2 Ni O2 -","- H2 Ni O2 -","- H2 Ni O2 -","1","0.0833333","","Ramesh, T. N.; Kamath, P. V.; Shivakumara, C.","Classification of stacking faults and their stepwise elemination during the disorder -> order transformation of nickel hydroxide","Acta Crystallographica, Section B","2006","62","4","530","536","10.1107/S0108768106013188","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9011315","23.518","","23.518","","5.0263","","90","","90","","90","","2780.03","","","","","","","","","","","","","5","P -4","P -4","81","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","","Jia, Z. H.; Schaper, A. K.; Massa, W.; Treutmann, W.; Rager, H.","Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011317","7.595","","7.595","","12.0731","","90","","90","","120","","603.122","","","","300","","","","","","","","De Lamar mine, Idaho, USA","6","P -3 m 1","-P 3 2""","164","","","Antimonpearceite","- Ag16.08 As0.34 Cu1.84 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","1","0.0833333","LC5047","Evain, M.; Bindi, L.; Menchetti, S.","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)~6~(Sb,As)~2~(S,Se)~7~][Ag~9~Cu(S,Se)~2~Se~2~]","Acta Crystallographica Section B","2006","62","5","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0768","0.0489","","","0.0575","0.0596","","","","","","1.8","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011318","13.1426","","7.5879","","23.729","","90","","90","","90","","2366.37","","","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","Antimonpearceite","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag58.764 Cu5.236 S33.48 Sb8 Se10.52 -","4","1","LC5047","Evain, M.; Bindi, L.; Menchetti, S.","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)~6~(Sb,As)~2~(S,Se)~7~][Ag~9~Cu(S,Se)~2~Se~2~]","Acta Crystallographica Section B","2006","62","5","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0994","0.0692","","","0.0731","0.0758","","","","","","1.8","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011319","3.6661","","6.3138","","11.9028","","92.49","","90.59","","89.986","","275.24","","","","","","","","","","","","Synthetic","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","Levyclaudite-(Sb)","- Cu0.298 Pb0.95 S3.36 Sb0.408 Sn0.851 -","- Cu0.298 Pb0.95 S3.36 Sb0.408 Sn0.851 -","- Cu0.596 Pb1.9 S6.72 Sb0.816 Sn1.702 -","2","","","Evain, M.; Petricek, V.; Moelo, Y.; Maurel, C.","First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals","Acta Crystallographica, Section B","2006","62","5","775","789","10.1107/S010876810602547X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""