# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-01T02:12:22+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica B (39,1983-)') AND volume = 61 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
"1101062","5.4931","0.0012","15.038","0.003","5.6511","0.0011","90","","90","","90","","466.81","0.17","1100","","1100","","","","","","","","","3","Imma(00\g)s00","","","","","","- Ca2 Fe2 O5 -","- Ca2 Fe3 O6 -","- Ca8 Fe12 O24 -","4","","SN5023","Krüger, Hannes; Kahlenberg, Volker","Incommensurately modulated ordering of tetrahedral chains in Ca~2~Fe~2~O~5~ at elevated temperatures","Acta Crystallographica Section B","2005","61","06","656","662","10.1107/S0108768105026480","","","0.71073","MoKα","","0.0667","0.053","","","0.0535","0.055","","","","3.15","3.15","2.91","","","","has coordinates","176729","2020-10-21","18:00:00",""
"2100000","4.2753","0.0015","8.311","0.003","14.092","0.005","107.23","0.03","93.53","0.02","97.17","0.03","471.9","0.3","293","10","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","0.162","","","","","0.212","","","","","","11.5","","","","has coordinates","202023","2020-10-21","18:00:00",""
"2100001","4.3346","","8.4193","","13.9057","","106.947","","92.9106","","95.118","","481.934","","","","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100002","5.2696","0.0001","5.2696","0.0001","7.7105","0.0002","90","","90","","90","","214.106","0.008","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Ca F6 Tb -","- Ca F6 Tb -","- Ca2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100003","5.1877","0.00002","5.1877","0.00002","7.69451","0.00003","90","","90","","90","","207.077","0.001","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Cd F6 Tb -","- Cd F6 Tb -","- Cd2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100004","15.1","0.001","3.6382","0.0002","10.0595","0.0007","90","0.009","105.585","0.006","90","0.009","532.32","0.06","9.6","0.5","9.6","0.5","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Cu0.63 O5 V2 -","- Cu0.624667 O5 V2 -","- Cu3.748 O30 V12 -","6","0.75","","Streltsov, Victor A.; Nakashima, Philip N. H.; Sobolev, Alexandre N.; Ozerov, Ruslan P.","Crystal structure study of a β'-copper vanadium bronze, Cu~x~V~2~O~5~ (x= 0.63), by X-ray and convergent beam electron diffraction","Acta Crystallographica, Section B: Structural Science","2005","61","1","17","24","10.1107/s0108768104027739","","","","","","","","","","","","","","","","","","","","","has coordinates","209106","2020-10-21","18:00:00",""
"2100005","10.8548","0.0002","9.752","0.0001","6.1152","0.0001","90","","90","","90","","647.331","0.017","363","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","4-piperidinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","Synchrotron","","","","","","","","","","2.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100006","11.7537","0.0005","10.1013","0.0005","5.5787","0.0002","90","","90","","90","","662.35","0.05","543","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-piperinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100007","19.499","0.003","4.7884","0.0006","15.106","0.002","90","","90","","90","","1410.4","0.3","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","","4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne","","- C16 H16 N4 -","- C16 H16 N4 -","- C64 H64 N16 -","4","1","AV5023","Eugenia V. Peresypkina; Mark B. Bushuev; Alexander V. Virovets; Victor P. Krivopalov; Ludmila G. Lavrenova; Stanislav V. Larionov","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.1646","0.0594","","","0.1363","0.1813","","","","","","0.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100008","7.2156","0.0003","11.6522","0.0004","20.3956","0.0008","90","","99.841","0.001","90","","1689.58","0.11","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0467","0.0327","","","0.1006","0.1071","","","","","","0.936","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100009","11.6899","0.0006","14.9843","0.0008","19.2115","0.0009","90","","90","","90","","3365.2","0.3","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) emerald green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C128 H128 Cl16 Cu8 N32 -","8","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0614","0.0323","","","0.0834","0.0984","","","","","","0.862","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100010","9.7652","0.0006","18.7631","0.001","9.8115","0.0004","90","","108.544","0.001","90","","1704.38","0.16","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) orange form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0363","0.029","","","0.0838","0.0877","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100011","7.73","0.0005","12.0887","0.0008","11.1762","0.0008","90","","91.683","0.001","90","","1043.92","0.12","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 Cr N2 -","- C14 H10 Cr N2 -","- C56 H40 Cr4 N8 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0466","0.0373","","","0.0819","0.0855","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100012","12.9628","0.0019","12.0803","0.0018","13.61","0.002","90","","90","","90","","2131.3","0.5","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H13 Cr N -","- C14 H13 Cr N -","- C112 H104 Cr8 N8 -","8","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0922","0.0589","","","0.1324","0.1431","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100013","9.7145","0.0013","7.8227","0.0011","15.74","0.002","90","","98.276","0.004","90","","1183.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cr F3 N -","- C14 H10 Cr F3 N -","- C56 H40 Cr4 F12 N4 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0464","0.0415","","","0.103","0.1064","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100014","3.984","0.001","7.863","0.002","9.357","0.002","90","","90","","90","","293.12","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100015","3.924","0.001","7.793","0.002","9.335","0.002","90","","90","","90","","285.46","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100016","9.883","","11.579","","15.089","","75.71","","73.51","","74.46","","1567.67","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C18 H26 O -","- C18 H21.5 O -","- C72 H86 O4 -","4","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100017","14.89","","7.968","","4.844","","81.51","","84.22","","82.93","","562.091","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C16 H18 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100018","40.254","","12.53","","11.134","","90","","98.48","","90","","5554.4","","","","","","","","","","","","","5","C 1 2 1","","","","","","- C48 H70 I N11 O13 -","- C48 H70 I N11 O13 -","- C192 H280 I4 N44 O52 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2100019","6.1757","","9.5349","","11.118","","74.89","","81.36","","85.96","","624.537","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100020","10.369","","11.459","","13.787","","91.08","","89.92","","106.98","","1566.44","","","","","","","","","","","","","8","P -1","-P 1","2","","","","- C30 H23 Cl3 N2 O P Re S -","- C30 Cl3 N2 O P Re S -","- C60 Cl6 N4 O2 P2 Re2 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100021","23.2475","","7.9835","","23.097","","90","","132.93","","90","","3138.68","","","","","","","","","","","","","4","C 1 2 1","","","","","","- C32 H42 O6 Ti2 -","- C32 H42 O6 Ti2 -","- C128 H168 O24 Ti8 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100022","8.278","","8.8263","","9.1436","","68.31","","70.64","","76","","580.208","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100023","10.345","","10.72","","13.619","","80.4","","71.41","","85.14","","1410.67","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C28 H70 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100024","10.1701","","12.2024","","12.395","","75.76","","69.47","","73.75","","1364.14","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22.5 H28 N5 O1.5 S3 -","- C21 H22 N5 O S3 -","- C42 H44 N10 O2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100025","7.9009","","9.3964","","15.9253","","77.99","","77.34","","82.23","","1123.32","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H50 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100026","9.209","","10.184","","10.503","","69.55","","67.75","","77.23","","849.734","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100027","13.581","","13.11","","13.483","","118.45","","116.09","","80.22","","1893.23","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C90 H98 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100028","7.705","","10.871","","11.54","","100.4","","91.38","","98.01","","940.243","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100029","7.877","","8.781","","10.444","","110.69","","95.24","","103.48","","645.094","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H36 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100030","9.6021","","10.066","","18.8579","","75.47","","79.54","","67.68","","1624.62","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C35 H56 Si Sm -","- C35 Si Sm -","- C70 Si2 Sm2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100031","11.915","","12.05","","13.544","","105.67","","99.14","","93.4","","1837.83","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C42 H54 N4 -","- C42 H54 N4 -","- C84 H108 N8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100032","3.854","","14.985","","14.476","","90","","93.03","","90","","834.852","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C7 H6 N2 O5 -","- C7 H6 N2 O5 -","- C28 H24 N8 O20 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208381","2020-10-21","18:00:00",""
"2100033","8.909","","9.158","","11.841","","73.41","","76.51","","80.38","","895.079","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C34 H52 Cl2 N2 O6 -","- C34 Cl2 N2 O6 -","- C34 Cl2 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100034","10.982","","16.604","","22.314","","106.29","","95.71","","91.74","","3878.88","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C32 H54 Ca2 O39 S24 Te W6 -","- C32 H24 Ca2 O39 S24 Te W6 -","- C64 H48 Ca4 O78 S48 Te2 W12 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100035","10.3654","","12.1845","","7.5077","","92.5","","97.77","","93.56","","936.385","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C44 H44 N2 O6 -","- C44 H44 N2 O6 -","- C44 H44 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100036","11.278","","11.879","","7.9492","","95.74","","97.15","","102.08","","1024.53","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C50 H44 N2 O6 -","- C50 H44 N2 O6 -","- C50 H44 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100037","5.7068","","9.3857","","11.7427","","66.77","","89.3","","78.68","","565.246","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H14 Cl8 N2 Sb2 -","- C12 H14 Cl8 N2 Sb2 -","- C12 H14 Cl8 N2 Sb2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100038","8.9298","","9.9353","","10.1319","","85.91","","65.12","","81.74","","806.959","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H44 Fe N15 Ni2 O5 -","- C18 H40 Fe N15 Ni2 O2 -","- C18 H40 Fe N15 Ni2 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100039","9.35","","10.777","","10.98","","91.84","","96.66","","111.12","","1021.85","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H20 F6 Fe P Ru -","- C22 F6 Fe P Ru -","- C44 F12 Fe2 P2 Ru2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100040","24.95","","24.95","","10.878","","90","","90","","120","","5864.36","","","","","","","","","","","","","4","R 3","","","","","","- C33 H33 N Si -","- C33 H33 N Si -","- C297 H297 N9 Si9 -","9","","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100041","8.1587","","8.4447","","14.745","","87.31","","82.64","","72.72","","962.01","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C36 H32 Ag2 Cl2 N4 O8 S4 -","- C36 H32 Ag2 Cl2 N4 O8 S4 -","- C36 H32 Ag2 Cl2 N4 O8 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100042","11.4503","","11.8509","","14.6041","","66.25","","67.06","","74.78","","1657.29","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C49 H35 Cl12 F7 O7 Sb2 Zn -","- C42 H30 Cl12 F6 O6 Sb2 Zn -","- C42 H30 Cl12 F6 O6 Sb2 Zn -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100043","6.591","","8.541","","14.062","","98.24","","95.42","","97.08","","772.374","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C14 H16 N4 O4 -","- C14 H16 N4 O4 -","- C28 H32 N8 O8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100044","9.0866","","10.3456","","11.003","","108.29","","113.67","","100.07","","843.934","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C38 H30 Cl2 O2 P2 Ru -","- C38 H30 Cl2 O2 P2 Ru -","- C38 H30 Cl2 O2 P2 Ru -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100045","9.829","","10.796","","11.473","","95.39","","98.82","","93.07","","1194.87","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H78 N6 Ni2 O22 -","- C32 H44 N6 Ni2 O22 -","- C32 H44 N6 Ni2 O22 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100046","10.912","","21.334","","19.529","","90","","106.02","","90","","4369.73","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C56 H50 N2 O2 Ti -","- C56 H50 N2 O2 Ti -","- C224 H200 N8 O8 Ti4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208381","2020-10-21","18:00:00",""
"2100047","10.2709","","11.1981","","14.226","","95.84","","101.31","","93.95","","1589.46","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C68 H80 Fe2 P2 Pt S4 -","- C68 H80 Fe2 P2 Pt S4 -","- C68 H80 Fe2 P2 Pt S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100048","16.047","","19.51","","4.8643","","90","","90","","90","","1522.9","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C18 H16 O4 -","- C18 H16 O4 -","- C72 H64 O16 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208466","2020-10-21","18:00:00",""
"2100049","9.61","","11.869","","12.58","","80.98","","76.26","","88.22","","1376.56","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C20 H44 N6 Si2 Zr -","- C20 H44 N6 Si2 Zr -","- C40 H88 N12 Si4 Zr2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100050","9.7472","","9.8061","","12.046","","66.69","","76.81","","87.93","","1027.61","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C32 H70 Cl2 N6 O10 Zn -","- C32 H70 Cl2 N6 O10 Zn -","- C32 H70 Cl2 N6 O10 Zn -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100051","8.119","","9.064","","9.629","","100.43","","101.67","","96.33","","674.508","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H17 N3 O2 S -","- C12 H17 N3 O2 S -","- C24 H34 N6 O4 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100052","34.33","","7.8","","7.25","","103.69","","89.86","","94.13","","1881.1","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C68 H144 Cr2 N2 O7 -","- C68 Cr2 N2 O10 -","- C68 Cr2 N2 O10 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100053","11.781","","12.004","","24.366","","89.36","","76.46","","114.07","","3036.59","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C62 H104 P4 Pt2 -","- C62 H104 P4 Pt2 -","- C124 H208 P8 Pt4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100054","11.956","","12.073","","10.379","","106.49","","106.11","","99.27","","1332.52","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H32 Cl Cu N4 O4 -","- C26 H32 Cl Cu N4 O4 -","- C52 H64 Cl2 Cu2 N8 O8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100055","11.683","","13.927","","9.004","","102.1","","110.74","","105.05","","1247.15","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C34 H25 N O2 -","- C34 H25 N O2 -","- C68 H50 N2 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100056","8.673","","10.3368","","12.355","","96.58","","98.95","","100.32","","1064.82","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C23.5 H19 Cl Mo N2 O2 -","- C23 H18 Mo N2 O2 -","- C46 H36 Mo2 N4 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100057","8.541","","11.915","","15.906","","107.22","","98.12","","99.78","","1491.79","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H60 N10 Nd2 O24 S2 -","- C44 H60 N10 Nd2 O24 S2 -","- C44 H60 N10 Nd2 O24 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100058","11.627","","11.853","","14.234","","71.82","","67.59","","62.75","","1589.54","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C54 H48 Br8 Mo6 N6 O4 P2 -","- C54 H40 Br8 Mo6 N6 O4 P2 -","- C54 H40 Br8 Mo6 N6 O4 P2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100059","8.862","","12.6561","","12.8004","","107.61","","96.48","","103.36","","1305.25","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C54 H72 N4 O4 Zn2 -","- C54 H72 N4 O4 Zn2 -","- C54 H72 N4 O4 Zn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100060","10.9851","","11.0493","","11.0703","","109.1","","94.37","","107.8","","1185.52","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C50 H64 N4 O4 Zn2 -","- C50 H58 N4 O4 Zn2 -","- C50 H58 N4 O4 Zn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100061","6.526","","9.815","","16.821","","87.2","","87.21","","71.13","","1017.69","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C42 H32 S4 Sn2 -","- C42 S4 Sn2 -","- C42 S4 Sn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100062","12.868","","13.682","","13.831","","91.02","","91.61","","117.97","","2148.48","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C46 H45 B Cl4 N2 O Pd -","- C46 H45 B Cl4 N2 O Pd -","- C92 H90 B2 Cl8 N4 O2 Pd2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","202208","2020-10-21","18:00:00",""
"2100063","11.037","","12.215","","12.659","","73.7","","70.09","","78.34","","1529.37","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C71 H76 O8 Ti2 -","- C64 O8 Ti2 -","- C64 O8 Ti2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100064","8.724","","8.341","","6.335","","98.15","","85.6","","105.51","","439.341","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H28 N4 O2 P2 -","- C12 H28 N4 O2 P2 -","- C12 H28 N4 O2 P2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100065","12.939","","20.379","","8.807","","102.07","","103.17","","74.04","","2147.25","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C44 H32 N4 Ni5 S50 -","- C44 H32 N4 Ni5 S50 -","- C44 H32 N4 Ni5 S50 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100066","9.762","","9.861","","10.409","","107.14","","111.35","","94.39","","872.56","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H44 Cu F6 O10 -","- C34 Cu F6 O10 -","- C34 Cu F6 O10 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100067","8.863","","14.462","","7.543","","103.39","","113.31","","77.23","","854.676","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C8 H22 Cl2 O5 Ru S4 -","- C8 H20 Cl2 O4 Ru S4 -","- C16 H40 Cl4 O8 Ru2 S8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100068","11.327","","11.614","","9.845","","102.59","","114.16","","65.5","","1073.47","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C52 H44 Cd N4 O4 -","- C52 Cd N4 O4 -","- C52 Cd N4 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100069","8.778","","9.467","","11.362","","71.51","","74.78","","74.78","","847.307","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C18 H42 Fe N6 O6 S6 W2 -","- C18 Fe N6 O6 S6 W2 -","- C18 Fe N6 O6 S6 W2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100070","13.7451","","16.314","","17.1382","","91.16","","93.15","","100.34","","3773.13","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C85 H85 B Cl3 Cs O10 -","- C85 B Cl3 Cs O10 -","- C170 B2 Cl6 Cs2 O20 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100071","9.2694","","9.4267","","9.6076","","76","","62.89","","89.87","","719.391","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H15 N3 O2 -","- C16 H15 N3 O2 -","- C32 H30 N6 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100072","10.19","","10.631","","14.062","","82.49","","69.36","","83.35","","1409.33","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H32 N11 O11 Pr -","- C18 H29 N11 O11 Pr -","- C36 H58 N22 O22 Pr2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100073","19.86","","19.86","","4.953","","90","","90","","90","","1953.56","","","","","","","","","","","","","3","I -4","","","","","","- C46 H46 O8 -","- C52 H40 O8 -","- C104 H80 O16 -","2","0.25","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100074","10.0622","","12.4188","","13.788","","92.86","","107.29","","94.75","","1634.42","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C68 H94 N8 O2 Si3 -","- C68 H94 N8 O2 Si3 -","- C68 H94 N8 O2 Si3 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100075","9.758","","9.974","","13.562","","78.85","","73.69","","78.88","","1229.38","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C52 H62 N8 O2 Si3 -","- C52 H62 N8 O2 Si3 -","- C52 H62 N8 O2 Si3 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100076","8.016","","14.258","","12.6","","90","","104.35","","90","","1395.15","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C13 H14 N2 O5 S -","- C13 H14 N2 O5 S -","- C52 H56 N8 O20 S4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208381","2020-10-21","18:00:00",""
"2100077","14.692","","16.59","","19.134","","73.51","","73.22","","66.77","","4025.84","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C82.5 H105.5 N6.5 O6.5 -","- C85 H94 N8 O7 -","- C170 H188 N16 O14 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100078","12.426","","22.219","","8.782","","90","","94.63","","90","","2416.74","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C21 H46 Cl12 N O2.5 Te6 -","- C18 H36 Cl12 Te6 -","- C36 H72 Cl24 Te12 -","2","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208381","2020-10-21","18:00:00",""
"2100079","19.127","","6.897","","15.147","","90","","119.85","","90","","1733.08","","","","","","","","","","","","","6","C 1 2 1","","","","","","- C13 H21 Cl N2 O5 S -","- C13 H20 Cl N2 O5 S -","- C52 H80 Cl4 N8 O20 S4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100080","13.796","","16.637","","9.462","","90","","124.43","","90","","1791.3","","","","","","","","","","","","","6","C 1 m 1","","","","","","- C38 H39 Mo N O4 P2 -","- C38 H39 Mo N O4 P2 -","- C76 H78 Mo2 N2 O8 P4 -","2","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100081","13.514","","23.4672","","7.658","","90.91","","100.4","","77.78","","2333.97","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C16 H24 O2 -","- C16 O2 -","- C96 O12 -","6","3","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100082","10.2686","","10.828","","11.4112","","113.56","","99.74","","111.22","","1008.39","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H26 B2 Cu F18 N12 -","- C30 H26 B2 Cu F18 N12 -","- C30 H26 B2 Cu F18 N12 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100083","8.264","","7.57","","9.018","","69.93","","106.98","","113.32","","478.561","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C14 H16 Co N6 O4 S2 -","- C14 H16 Co N6 O4 S2 -","- C14 H16 Co N6 O4 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100084","9.7472","","9.5883","","15.104","","83.85","","73.8","","62.91","","1206.51","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C48 H50 Ag2 F6 N2 O6 P2 -","- C48 H50 Ag2 F12 N2 O6 P2 -","- C48 H50 Ag2 F12 N2 O6 P2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100085","8.238","","9.677","","10.806","","66.07","","77.7","","89.39","","766.549","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C32 H52 P2 Pt -","- C32 H52 P2 Pt -","- C32 H52 P2 Pt -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100086","21.735","","4.93","","17.386","","90","","123.5","","90","","1553.51","","","","","","","","","","","","","3","C 1 2 1","","","","","","- C13 H25 O10.5 -","- C13 O11 -","- C52 O44 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100087","9.997","","10.092","","9.13","","82.91","","114.09","","93.65","","834.379","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C40 H28 Cl2 O2 S2 -","- C42 H16 Cl2 O4 S4 -","- C42 H16 Cl2 O4 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100088","12.006","","12.084","","12.143","","61.97","","75.97","","76.53","","1494.04","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C38 H72 Cl8 Mo6 N8 O6 -","- C38 H62 Cl8 Mo6 N8 O6 -","- C38 H62 Cl8 Mo6 N8 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100089","11.014","","12.716","","13.323","","78.48","","81.92","","83.11","","1802.06","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C44 H84 Br8 Mo6 N8 O2 Se6 -","- C44 H72 Br8 Mo6 N8 O2 Se6 -","- C44 H72 Br8 Mo6 N8 O2 Se6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100090","8.057","","9.367","","13.226","","80.7","","73.44","","84.75","","943.097","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H19 N O3 -","- C25 N O3 -","- C50 N2 O6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100091","17.138","","9.998","","13.404","","90","","119.2","","90","","2004.86","","","","","","","","","","","","","4","C 1 2 1","","","","","","- C20 H29 N O4 -","- C20 H29 N O4 -","- C80 H116 N4 O16 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100092","8.153","","8.96","","10.443","","73.57","","82.87","","74.41","","703.843","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C17 H14 N2 O3 -","- C17 N2 O3 -","- C34 N4 O6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100093","7.504","","8.959","","9.586","","104.2","","109.3","","89.9","","587.428","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H12 I N3 O -","- C10 H12 I N3 O -","- C20 H24 I2 N6 O2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100094","11.0107","","11.2093","","11.8222","","86.9","","68.26","","80.62","","1337.19","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H32 Cd N6 O8 S2 -","- C22 H32 Cd N6 O8 S2 -","- C44 H64 Cd2 N12 O16 S4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100095","11.912","","13.626","","10.04","","95.03","","114.8","","73.58","","1418.11","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C60 H66 Cu2 N3 O12 -","- C60 Cu2 N4 O12 -","- C60 Cu2 N4 O12 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100096","9.165","","12.509","","13.587","","109.57","","96.12","","106.49","","1371.82","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C60 H48 N4 O4 P4 S4 -","- C60 H48 N4 O4 P4 S4 -","- C60 H48 N4 O4 P4 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100097","7.093","","8.662","","11.335","","75.96","","76.4","","89.52","","655.794","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C30 H26 Cu N4 O4 -","- C30 H26 Co N4 O4 -","- C30 H26 Co N4 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100098","10.167","","10.377","","13.337","","70.46","","70.96","","86.74","","1251.35","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H32 Cu N4 O4 -","- C26 H32 Cu N4 O4 -","- C52 H64 Cu2 N8 O8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100099","9.212","","13.454","","6.69","","82.19","","111.22","","109.42","","728.84","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C17 H20 N2 O2 -","- C17 N2 O2 -","- C34 N4 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100100","8.038","","10.391","","12.299","","100.51","","107.29","","104.9","","909.795","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C21 H30 O3 -","- C21 H30 O3 -","- C42 H60 O6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100101","13.852","","14.375","","16.522","","108.34","","109.94","","92.57","","2892.59","","","","","","","","","","","","","9","P -1","-P 1","2","","","","- C63 H49 Cl F6 N3 O2 P3 Ru S -","- C63 Cl F6 N3 O2 P3 Ru S -","- C126 Cl2 F12 N6 O4 P6 Ru2 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100102","9.7888","","12.6542","","14.9629","","88.49","","74.93","","86.03","","1785.34","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C45 H30 Au Fe O P -","- C45 H30 Au Fe O P -","- C90 H60 Au2 Fe2 O2 P2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100103","9.233","","9.5526","","11.657","","109.93","","108.35","","96.83","","887.436","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C41 H34 Cl O5 P2 Rh -","- C40 H34 O4 P2 Rh -","- C40 H34 O4 P2 Rh -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100104","9.396","","10.246","","16.126","","99.33","","101.5","","106.72","","1416.59","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C34 H32 Fe N2 O5 -","- C34 H31 Fe N2 O5 -","- C68 H62 Fe2 N4 O10 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100105","9.2279","","9.4014","","13.3663","","107.44","","106.71","","93.48","","1045.8","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H38 Cu2 I2 N2 P2 -","- C46 H38 Cu2 I2 N2 P2 -","- C46 H38 Cu2 I2 N2 P2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100106","9.045","","9.658","","9.949","","66.18","","68.22","","69.59","","717.804","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H28 Ag2 Cl2 N4 O8 -","- C26 H28 Ag2 Cl2 N4 O8 -","- C26 H28 Ag2 Cl2 N4 O8 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100107","10.3194","","10.5582","","17.3713","","97.01","","94.35","","112.15","","1724.54","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C70 H86 Cl2 N4 O7 P2 Rh2 -","- C70 H68 Cl2 N2 P2 Rh2 -","- C70 H68 Cl2 N2 P2 Rh2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100108","9.3586","","11.0979","","12.374","","73.71","","71.41","","80.67","","1165.48","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C54 H50 N3 O4 P2 Rh -","- C54 H48 N2 P2 Rh -","- C54 H48 N2 P2 Rh -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100109","9.0803","","9.9731","","10.9741","","64.44","","83.61","","67.1","","823.963","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H26 F6 Mo2 N8 O4 -","- C30 H26 F12 Mo2 N8 O4 -","- C30 H26 F12 Mo2 N8 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100110","8.4549","","6.6221","","9.0743","","90","","91.57","","90","","507.872","","","","","","","","","","","","","6","P 1 21 1","","","","","","- C6 H8 Mn N2 O6 S -","- C6 H6 Mn N2 O6 S -","- C12 H12 Mn2 N4 O12 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100111","9.3281","","9.5426","","11.448","","105.56","","92.96","","106.29","","933.365","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C8 H25 Cl5 Co N5 Zn -","- C8 H25 Cl5 Co N5 Zn -","- C16 H50 Cl10 Co2 N10 Zn2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100112","8.3014","","9.2489","","10.442","","106.71","","94.22","","100.02","","749.635","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100113","9.3604","","11.044","","13.823","","89.19","","74.5","","75.04","","1328.02","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H34 N3 O2 Re S3 -","- C24 N3 O2 Re S3 -","- C48 N6 O4 Re2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100114","7.7709","","10.572","","12.178","","88.49","","77.97","","69.84","","917.423","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H26 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100115","10.3108","","12.1191","","12.307","","62.14","","66.18","","89.93","","1209.9","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H29 N O5 S -","- C24 H22 N O5 S -","- C48 H44 N2 O10 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100116","14.935","","6.618","","25.302","","90","","100.4","","90","","2459.76","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- C29 H30 O3 S -","- C29 O3 S -","- C116 O12 S4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100117","9.1818","","9.7958","","12.8848","","90.24","","90.02","","90.38","","1158.86","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100118","7.865","","9.282","","11.6","","67.21","","70.85","","79.36","","735.906","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl2 Hg N4 -","- C11 H16 Cl2 Hg N4 -","- C22 H32 Cl4 Hg2 N8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100119","9.599","","11.206","","12.48","","73.22","","77.84","","76.88","","1236.47","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C42 H42 Cl2 Cu2 N12 O15 -","- C42 H38 Cl2 Cu2 N12 O14 -","- C42 H38 Cl2 Cu2 N12 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100120","9.6285","","11.1703","","12.3806","","73.81","","78.15","","76.59","","1229.71","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C42 H42 B2 Cu2 F8 N12 O7 -","- C42 H36 Cu2 N12 O4 -","- C42 H36 Cu2 N12 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100121","29.207","","4.524","","7.339","","90","","90","","90","","969.72","","","","","","","","","","","","","4","P n a 21","","","","","","- C2 H8 O Si -","- C2 H8 O Si -","- C16 H64 O8 Si8 -","8","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100122","8.979","","10.651","","10.736","","100.77","","99.56","","114.06","","886.797","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H37 Co F12 O2 -","- C36 H19 Co F12 O2 -","- C36 H19 Co F12 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100123","11.376","","12.09","","14.155","","91.53","","104.32","","105.6","","1807.76","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C41.5 H41 N4 Ni O4.5 -","- C42 H38 N4 Ni O5 -","- C84 H76 N8 Ni2 O10 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100124","7.544","","11.099","","12.258","","65.92","","72.26","","76.24","","884.857","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C34 H34 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100125","9.9613","","10.5477","","11.0869","","65.2","","71.95","","74.36","","992.174","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C40 H36 Co N10 O4 S2 -","- C40 H36 Co N10 O2 S2 -","- C40 H36 Co N10 O2 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100126","8.8643","","11.1566","","12.3585","","99.89","","104.14","","90.07","","1166.36","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H25 Cl Fe N5 O7 -","- C20 H25 Cl Fe N5 O7 -","- C40 H50 Cl2 Fe2 N10 O14 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100127","10.307","","12.671","","17.474","","72.9","","82.82","","68.48","","2028.79","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C48 H38 N12 -","- C48 H32 N12 -","- C96 H64 N24 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100128","7.2685","","9.0937","","9.7803","","74.54","","84.6","","72.68","","594.735","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C11 H10 Cl Cu N3 O2 -","- C11 H10 Cl Cu N3 O2 -","- C22 H20 Cl2 Cu2 N6 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100129","8.7035","0.0002","12.496","0.0003","13.7034","0.0003","63.416","0.001","89.997","0.001","78.22","0.0009","1297.62","0.05","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N8 O4 -","- C27 H30 N8 O4 -","- C54 H60 N16 O8 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100130","33.9318","0.0005","5.025","0.0001","30.4072","0.0006","90","","122.689","0.0008","90","","4363.47","0.14","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 N7 O3 -","- C23 H27 N7 O3 -","- C184 H216 N56 O24 -","8","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100131","10.533","0.0002","11.1912","0.0002","14.2829","0.0004","85.532","0.001","81.842","0.0011","63.019","0.0013","1485.02","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C25 H36 Cl N9 O6 -","- C25 H36 Cl N9 O6 -","- C50 H72 Cl2 N18 O12 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100132","10.4021","0.0003","15.3698","0.0006","16.6432","0.0007","90","","99.085","0.0016","90","","2627.5","0.17","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C24 H33 N7 O5 -","- C24 H33 N7 O5 -","- C96 H132 N28 O20 -","4","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100133","6.3425","0.0002","13.9448","0.0003","7.5021","0.0003","90","","107.66","0.0014","90","","632.25","0.04","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C24 H34 N2 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0364","0.0316","","","0.074","0.0772","","","","","","1.086","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100134","7.3025","0.0002","22.8901","0.0011","8.1193","0.0003","90","","96.599","0.002","90","","1348.19","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium rac-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0568","0.0473","","","0.121","0.1295","","","","","","1.058","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100135","7.2952","0.0002","22.8935","0.0011","8.11","0.0003","90","","96.603","0.002","90","","1345.49","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0621","0.0395","","","0.0813","0.0913","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100136","5.562","0.0002","16.063","0.0003","11.826","0.0004","90","","103.281","0.0012","90","","1028.31","0.05","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-(S)-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C40 H56 N4 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0418","0.035","","","0.0884","0.0937","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100137","8.3381","0.0014","22.738","0.004","10.819","0.0018","90","","90.12","0.003","90","","2051.2","0.6","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-rac-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C80 H112 N8 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.69","synchrotron","","0.0558","0.0535","","","0.1499","0.1514","","","","","","1.163","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100138","9.0822","0.0003","15.7819","0.0005","15.904","0.0005","108.746","0.0015","96.858","0.002","90.06","0.0018","2141.33","0.12","150","1","150","1","","","","","","","","4","P 1","P 1","1","","bis-(R)-1.Phenylethylammonium rac-tartrate(2-)","","- C41 H60 N4 O13 -","- C41 H60 N4 O13 -","- C82 H120 N8 O26 -","2","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0879","0.0507","","","0.1137","0.132","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100139","20.247","0.002","18.212","0.002","27.665","0.003","90","","102.94","0.01","90","","9942.1","1.9","90","0.2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N''-cyano-N,N-diisopropylguanidine","","- C8 H16 N4 -","- C8 H16 N4 -","- C320 H640 N160 -","40","10","BM5021","Hao, Xiang; Chen, Jing; Cammers, Arthur; Parkin, Sean; Brock, Carolyn Pratt","A helical structure with <i>Z</i>' = 10","Acta Crystallographica Section B","2005","61","2","218","226","10.1107/S0108768105004076","","","0.71073","MoKα","","0.101","0.0499","","","0.1112","0.1314","","","","","","0.996","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100140","4.1092","0.0001","6.7843","0.0001","48.6775","0.001","90","","90","","90","","1357.03","0.05","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0402","0.032","","","0.0984","0.1187","","","","","","1.213","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100141","7.9592","0.0009","6.5708","0.0007","25.648","0.003","90","","97.96","0.003","90","","1328.4","0.3","291","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(3-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.2007","0.0488","","","0.073","0.0974","","","","","","0.766","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100142","13.4591","0.0006","7.6018","0.0003","14.7086","0.0007","90","","110.592","0.001","90","","1408.74","0.11","291","2","291","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(2-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0721","0.043","","","0.1183","0.1344","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100143","7.5238","0.0001","22.6556","0.0005","7.9201","0.0001","90","","107.382","0.0016","90","","1288.38","0.04","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(4-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0248","0.0221","","","0.0508","0.0518","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100144","6.807","0.0001","13.0955","0.0002","14.8369","0.0003","90","","90","","90","","1322.58","0.04","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(3-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0265","0.0247","","","0.0535","0.0543","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100145","20.099","0.0004","19.844","0.0003","13.424","0.0002","90","","90","","90","","5354.09","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11.33 H12.95 O48 Si24 -","- C11.333 H12.952 O48 Si24 -","- C45.332 H51.808 O192 Si96 -","4","1","BS5009","Nishi, Koji; Hidaka, Akira; Yokomori, Yoshinobu","Structure of toluene6.4-ZSM-5 and the toluene disproportionation reaction on ZSM-5","Acta Crystallographica Section B","2005","61","2","160","163","10.1107/S0108768105003186","","","1.54178","CuKα","","0.0665","0.0582","","","0.1635","0.1718","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100146","5.651","0.0012","5.0642","0.001","9.3185","0.0019","90","","107.518","0.004","90","","254.31","0.09","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0427","0.0373","","0.0921","0.09","0.0921","","","","","","1.0473","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100147","5.6747","0.0009","5.076","0.0004","9.4753","0.0013","90","","107.832","0.011","90","","259.82","0.06","293","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0666","0.0638","","0.1604","0.159","0.1604","","","","","","1.1471","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100148","3.9846","0.0005","13.9272","0.0019","20.699","0.003","90","","90","","90","","1148.7","0.3","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0949","0.0685","","0.1425","0.1314","0.1425","","","","","","0.9424","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100149","4.0949","0.0004","13.875","0.003","20.716","0.003","90","","90","","90","","1177","0.3","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.1462","0.0978","","0.2444","0.2171","0.2444","","","","","","0.9863","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100150","8.7086","0.0011","15.4523","0.0019","8.7414","0.0011","90","","93.954","0.002","90","","1173.5","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0454","0.0387","","0.1006","0.0966","0.1006","","","","","","0.7348","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100151","3.9724","0.0005","12.7328","0.0017","23.155","0.003","90","","94.126","0.002","90","","1168.1","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.059","0.0434","","0.1102","0.101","0.1102","","","","","","0.7469","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100152","4.1096","0.0004","12.7665","0.001","23.181","0.003","90","","94.201","0.014","90","","1212.9","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.101","0.0549","","0.1604","0.1375","0.1604","","","","","","1.0321","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100153","17.1336","0.001","8.2766","0.0005","11.4975","0.0007","90","","100.234","0.002","90","","1604.5","0.17","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H5 F O -","- C6 H5 F O -","- C72 H60 F12 O12 -","12","1.5","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0876","0.0562","","0.1107","0.1032","0.1107","","","","","","1.0751","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100154","5.7168","0.0007","9.9997","0.0019","17.868","0.002","90","","90","","90","","1021.4","0.3","403","","403","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 F O -","- C6 H5 F O -","- C48 H40 F8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.121","0.0834","","0.2506","0.2201","0.2506","","","","","","0.9365","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100155","8.999","0.001","8.999","0.001","11.566","0.002","90","","90","","90","","936.6","0.2","200","","200","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.038","0.038","","0.051","0.051","","","","1.069","1.069","1.069","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100156","8.99","0.001","8.99","0.001","11.534","0.002","90","","90","","90","","932.2","0.2","100","","100","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.037","0.037","","0.05","0.05","","","","1.128","1.128","1.128","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100157","8.984","0.001","8.984","0.001","11.517","0.002","90","","90","","90","","929.6","0.2","20","","20","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.031","0.031","","0.044","0.044","","","","1.079","1.079","1.079","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100158","15.387","0.0005","10.512","0.0005","11.927","0.0005","90","","121.85","0.01","90","","1638.7","0.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethylenebis(1-indenyl)zirconium dichloride","","- C20 H16 Cl2 Zr -","- C20 H16 Cl2 Zr -","- C80 H64 Cl8 Zr4 -","4","0.5","BS5015","Stash, Adam I.; Tanaka, Kiyoaki; Shiozawa, Kazunari; Makino, Hitoshi; Tsirelson, Vladimir G.","Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis","Acta Crystallographica Section B","2005","61","4","418","428","10.1107/S0108768105014114","","","0.71073","MoKα","","0.0339","0.0298","","","0.0698","0.0721","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100159","7.3056","0.0011","31.1632","0.0018","9.1659","0.0015","90","","90","","90","","2086.8","0.5","293","2","293","2","","","","","","","","4","P b n 21","","","","","","- B32 K16 Nb16 O96 -","- B8 K4 Nb4 O24 -","- B32 K16 Nb16 O96 -","4","1","CK5006","Schmid, Siegbert; Wagner, Trixie","Structure of KNbOB~2~O~5~ ‒ a commensurately modulated structure","Acta Crystallographica Section B","2005","61","4","361","366","10.1107/S0108768105016393","","","0.71069","MoKα","","0.0275","0.0237","","","0.0628","0.0651","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100160","30.5936","0.001","18.8967","0.0003","12.8288","0.0005","90.18","0.002","111.561","0.002","90.083","0.002","6897.5","0.4","122","1","122","1","","","","","","","","6","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate","","- C12 H24 Cl Mn N6 O6 -","- C12 H24 Cl Mn N6 O6 -","- C192 H384 Cl16 Mn16 N96 O96 -","16","","CK5009","A. David Rae; Susanne Mossin; Henning O. Sørensen","Structure refinement of a twinned pseudo-symmetric crystal of [Mn(C~10~H~24~N~4~)(NCO)~2~]^+^·ClO_4^-","Acta Crystallographica Section B","2005","61","4","407","417","10.1107/S0108768105015211","","","0.71073","MoKα","","0.086","0.041","","","0.054","0.061","","","","","","1.31","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100161","13.825","0.004","5.0531","0.0016","18.804","0.006","90","","102.9","0.006","90","","1280.5","0.7","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-arginine complex","","","- C18 H42 N8 O10 -","- C18 H42 N8 O10 -","- C36 H84 N16 O20 -","2","0.5","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0665","0.0543","","","0.1211","0.1278","","","","","","1.05","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2100162","12.494","0.004","5.951","0.0017","16.719","0.005","90","","105.977","0.005","90","","1195.1","0.6","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-arginine complex","","","- C18 H38 N8 O8 -","- C18 H38 N8 O8 -","- C36 H76 N16 O16 -","2","1","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0428","0.0387","","","0.1084","0.1131","","","","","","0.855","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100163","9.3538","0.0007","12.1757","0.0011","7.2286","0.0006","90","","104.593","0.004","90","","796.7","0.12","190","","190","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C3 H4 N2 O2 -","- C3 H4 N2 O2 -","- C24 H32 N16 O16 -","8","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0611","0.0611","","0.1313","0.1313","0.1313","","","","","","1.1316","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100164","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71072","MoKα","","0.0544","0.0355","","","0.0773","0.0832","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100165","12.5693","0.0004","4.8531","0.0001","17.2663","0.0005","90","","99.1624","0.0015","90","","1039.81","0.05","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 N3 O5 -","- C9 H9 N3 O5 -","- C36 H36 N12 O20 -","4","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0424","0.0317","","0.0837","0.078","0.078","","","","","","1.0388","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100166","9.507","0.003","9.122","0.003","9.79","0.003","90","","117.469","0.004","90","","753.3","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","azetidine","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","2","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0851","0.0501","","0.1661","0.1257","0.1661","","","","","","1.0092","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100183","7.65217","0.00017","19.8637","0.0005","4.98773","0.00013","92.0279","0.001","106.261","0.0007","97.1529","0.0008","720.18","0.03","293","","293","","","","","","","","","3","P 1","P 1","1","stable alpha-lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5010","Platteau, Cyril; Lefebvre, Jacques; Affouard, Frederic; Willart, Jean-François; Derollez, Patrick; Mallet, Franck","Structure determination of the stable anhydrous phase of α-lactose from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","2","185","191","10.1107/S0108768105000455","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100184","28.056","0.006","4.1048","0.0009","10.58","0.002","90","","110.572","0.004","90","","1140.7","0.4","299","2","299","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Bi2 Cu3.26 I2.62 S3.38 -","- Bi2 Cu3.271 I2.625 S3.38 -","- Bi8 Cu13.084 I10.5 S13.52 -","4","0.5","LC5011","Tonci Balic-Zunic; Konstantin Mariolacos; Emil Makovicky","Structure of a synthetic halogen sulfosalt, Cu~3~Bi~2~S~3~I~3~","Acta Crystallographica Section B","2005","61","3","239","245","10.1107/S0108768105008530","","","0.71073","MoKα","","0.0813","0.0485","","","0.1176","0.1291","","","","","","0.892","","","","has coordinates,has Fobs","201214","2020-10-21","18:00:00",""
"2100185","10.6907","0.0002","47.1248","0.0011","6.80017","0.00015","90","","94.1849","0.0008","90","","3416.77","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C144 H144 N24 O36 -","12","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100186","10.7313","0.0003","23.5112","0.0007","6.78309","0.00018","90.9687","0.0009","94.4757","0.0009","88.1533","0.0012","1705.13","0.08","293","","293","","","","","","","","","4","P -1","-P 1","2","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C72 H72 N12 O18 -","6","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100187","4.96183","0.000013","7.96914","0.00002","5.742852","0.000015","90","","90","","90","","227.081","0.001","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","aragonite","","","- C Ca O3 -","- C Ca O3 -","- C4 Ca4 O12 -","4","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","0.49581","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100188","4.91427","0.00012","4.91427","","5.4058","0.0002","90","","90","","120","","113.06","0.005","","","","","","","","","","","","2","P 32 2 1","P 32 2""","154","","","","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100189","4.987","0.0006","4.987","","17.058","0.002","90","","90","","120","","367.4","0.06","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2100190","6.1803","0.0005","6.1898","0.0006","6.1993","0.0005","90.041","0.009","90.129","0.009","90.239","0.007","237.15","0.04","5","","5","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","3.9","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100191","6.1934","0.001","6.2008","0.0013","6.2102","0.0009","90.012","0.015","90.116","0.019","90.266","0.013","238.49","0.07","","","80","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.44","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100192","6.2055","0.0015","6.212","0.002","6.2214","0.0011","90","0.02","90.06","0.03","90.195","0.018","239.82","0.11","","","110","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100193","6.211","0.002","6.219","0.003","6.2257","0.0019","90","0.04","90.02","0.05","90.17","0.02","240.47","0.16","","","125","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100194","6.2157","0.0012","6.2221","0.0018","6.2284","0.0012","90","0.02","90.02","0.02","90.139","0.016","240.88","0.1","","","129","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100195","6.2183","0.0019","6.222","0.003","6.2281","0.0018","90.01","0.04","90.03","0.03","90.12","0.03","240.97","0.15","","","132","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100196","5.236","0.0008","6.1845","0.0008","7.952","0.001","103.816","0.012","98.46","0.012","100.057","0.011","241.36","0.06","","","140","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.72","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100197","10.1282","0.0004","10.2303","0.0005","8.31325","0.00035","90","","93.2908","0.0017","90","","859.95","0.07","180","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","gamma butyrolactone","","","- C4 H6 O2 -","- C4 H6 O2 -","- C32 H48 O16 -","8","2","","Papoular, Robert J; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, Alexander V; Carre, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav","X-Ray powder diffraction structure determination of γ-butyrolactone at 180 K. Phase problem solution from the lattice energy minimization with two independent molecules.","Acta Crystallographica, Section B","2005","61","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100198","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100199","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.71073","MoKα","","0.021","0.017","","","","0.0182","","","","","","0.9299","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100200","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100201","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.53","MoKα","","0.0228","0.02","","","","0.0209","","","","","","1.213","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100202","14.9372","0.0005","14.9372","0.0005","6.898","0.0002","90","","90","","120","","1332.88","0.07","278","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","caffeine","1,3,7-Trimethylpurine-2,6-dione","","- C8 H10 N4 O2 -","- C24 H30 N12 O6 -","- C144 H180 N72 O36 -","6","0.333333","LC5020","Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc","<i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","3","329","334","10.1107/S010876810500546X","","","1.54056","CuKα","","","","","","","","","","","","","","","","","has coordinates","203178","2020-10-21","18:00:00",""
"2100203","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","morphine hydrate","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","LC5024","Scheins, Stephan; Messerschmidt, Marc; Luger, Peter","Submolecular partitioning of morphine hydrate based on its experimental charge density at 25K","Acta Crystallographica Section B","2005","61","4","443","448","10.1107/S010876810501637X","","","0.7107","MoKa","","0.0337","0.0225","","","","0.0201","","","","","","0.65","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100204","7.6258","0.0004","19.6559","0.001","5.0613","0.0003","95.646","0.002","105.43","0.002","80.996","0.002","721.01","0.07","295","","293","","","","","","","","","3","P 1","P 1","1","mixed alpha/beta lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5025","Lefebvre, Jacques; Willart, J.-F.; Caron, V.; Lefort, R.; Affouard, F.; Danède, F.","Structure determination of the 1/1 α/β mixed lactose by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","4","455","463","10.1107/S0108768105017064","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100205","9.5305","0.0003","9.5305","0.0003","7.5479","0.0002","90","","90","","120","","593.73","0.03","90","1","90","1","","","","","","","","4","P 31 2 1","P 31 2""","152","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.5","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100206","9.5203","0.0006","9.5203","0.0006","7.5439","0.0005","90","","90","","120","","592.15","0.07","297","1","297","1","","","","","","","","4","R 3 2 :H","R 3 2""","155","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.166667","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","256862","2020-10-21","18:00:00",""
"2100207","18.998","0.009","24.82","0.01","16.662","0.007","90","","105.29","0.03","90","","7579","6","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex","","- C50 H77 Cl O55.25 -","- C50 H45 Cl O55.2 -","- C200 H180 Cl4 O220.8 -","4","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","1.5418","CuKα","","0.2023","0.1231","","","0.3139","0.3988","","","","","","1.457","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100208","10.926","0.002","25.284","0.005","29.954","0.006","90","","92.86","0.03","90","","8265","3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C141.5 H238 Cl2 O80 -","- C141.61 H147.36 Cl2 O79.86 -","- C283.22 H294.72 Cl4 O159.72 -","2","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","0.8015","synchrotron","","0.0799","0.0783","","","0.2278","0.2313","","","","","","1.148","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100209","4.27125","0.00002","4.27125","0.00002","63.8957","0.0006","90","","90","","120","","1009.51","0.01","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb24 Te9 -","- Sb24 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100210","4.28168","0.00002","4.28168","0.00002","108.7017","0.0008","90","","90","","120","","1725.82","0.02","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb48 Te9 -","- Sb48 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100211","10.6914","0.0003","3.7963","0.0001","3.3457","0.0001","90","","92.625","0.002","90","","135.652","0.007","298","","","","","","","","","","","4","?P?","","","","","","- Ba0.0504 Bi0.2661 O1.8165 Ti0.6835 -","","","4","","SN5011","Michiue, Yuichi; Yamamoto, Akiji; Onoda, Mitsuko; Sato, Akira; Akashi, Takaya; Yamane, Hisanori","Incommensurate crystallographic shear structure of Ba~<i>x~</i>Bi~2{-~2<i>x</i>}Ti~4{-~<i>x</i>}O~11{-~4<i>x</i>} (<i>x</i> = 0.275)","Acta Crystallographica Section B","2005","61","2","145","153","10.1107/S0108768105001655","","","0.7476","NbKα","","","0.0418","","","0.0421","","","","","","","1.85","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100212","8.9879","0.0001","9.4028","0.0001","26.4369","0.0004","90","","90","","90","","2234.22","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0569","0.039","","","0.0963","0.1096","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100213","6.3122","0.0001","10.8884","0.0002","32.0624","0.0007","90","","90","","90","","2203.64","0.07","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0596","0.0442","","","0.1108","0.1202","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100214","10.2677","0.0004","7.1108","0.0002","15.227","0.0006","90","","92.34","0.001","90","","1110.82","0.07","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C48 H72 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0535","0.0405","","","0.0983","0.1065","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100215","8.4953","0.0001","12.706","0.0002","20.8011","0.0003","90","","90","","90","","2245.3","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C96 H144 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0579","0.0495","","","0.1372","0.1462","","","","","","1.056","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100216","26.6049","0.0004","7.7044","0.0001","22.9126","0.0003","90","","93.424","0.001","90","","4688.12","0.11","295","","295","","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C24 H37 O5.5 -","- C24 H35.5 O5.5 -","- C192 H284 O44 -","8","2","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0739","0.0548","","","0.1497","0.1663","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100217","12.0863","0.0003","6.8301","0.0002","13.1153","0.0004","90","","101.138","0.001","90","","1062.28","0.05","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H34 O5 -","- C24 H34 O5 -","- C48 H68 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0553","0.0375","","","0.0905","0.1006","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100218","8.4867","0.0014","15.951","0.003","7.604","0.003","90","","90.48","0.02","90","","1029.3","0.5","260","1","293","","","","","","","","","6","?P?","","","","","","- C4 H9 Cd N7 Ni O0 -","- C4 H6 Cd2 N8 Ni -","- C16 H24 Cd8 N32 Ni4 -","4","","SN5017","Petříček, Václav; Dušek, Michal; Černák, Juraj","Modulated one-dimensional structure of [Cd(NH~3~)~3~Ni(CN)~4~]","Acta Crystallographica Section B","2005","61","3","280","286","10.1107/S0108768105012632","","","0.71069","MoKα","","0.0371","0.0371","","","0.0425","0.0425","","","","","","1.78","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100219","7.031","0.0001","11.4089","0.0001","4.6788","0.0001","93.158","0.001","106.749","0.001","83.473","0.001","356.964","0.01","293","","293","","","","","","","","","5","P -1","-P 1","2","","1-(tetrazol-5-yl)-2-nitroguanidine potassium","","- C2 H3 K N8 O2 -","- C2 H3 K N8 O2 -","- C4 H6 K2 N16 O4 -","2","1","SN5019","Leonid A. Solovyov; Alexander M. Astachov; Maxim S. Molokeev; Alexander D. Vasiliev","Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine","Acta Crystallographica Section B","2005","61","4","435","442","10.1107/S0108768105015004","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100220","10.4054","0.0016","6.1157","0.0012","19.7751","0.0018","90","","136.625","0.01","90","","864.2","0.3","293","","293","","","","","","","","","4","?P?","","","","Double potassium ytterbium molybdenum oxide","","- K5 Mo4 O16 Yb -","","","2","","SN5021","Alla Arakcheeva; Gervais Chapuis; Vaclav Petricek; Vladimir Morozov","The role of second coordination-sphere interactions in incommensurately modulated structures, using β-K~5~Yb(MoO~4~)~4~ as an example","Acta Crystallographica Section B","2005","61","4","400","406","10.1107/S010876810501726X","","","0.71069","MoKα","","0.1297","0.0765","","","0.0826","0.0852","","","","","","2.89","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100221","5.1233","0.0008","10.314","0.0016","17.998","0.003","106.61","0.002","97.81","0.002","90.13","0.002","902.1","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","alpha-NTO","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C16 H16 N32 O24 -","8","4","","Bolotina, Nadezhda B.; Kirschbaum, Kristin; Pinkerton, A.Alan","","Acta Crystallographica, Section B","2005","61","","577","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100222","15.3519","0.0004","10.4044","0.0003","11.8506","0.0004","90","","109.607","0.002","90","","1783.11","0.09","150","2","150","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]oxepine","","- C20 H24 O7 -","- C20 H24 O7 -","- C80 H96 O28 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0637","0.0437","","","0.1142","0.125","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100223","36.0403","0.0012","7.8165","0.0002","17.0066","0.0005","90","0.002","111.792","","90","0.002","4448.5","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","6,7-dihydro-1,2,3,9,10,11-hexamethoxy-6-methyl-5H-dibenzo[c,e]azepinium chloride","","- C21 H29 Cl N O6.5 -","- C21 H29 Cl N O6.5 -","- C168 H232 Cl8 N8 O52 -","8","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0873","0.0473","","","0.0973","0.1123","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100224","8.6029","0.0002","12.2965","0.0003","17.6032","0.0004","90","","104.038","","90","","1806.55","0.07","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine","","- C20 H24 O6 S -","- C20 H24 O6 S -","- C80 H96 O24 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0464","0.0365","","","0.0943","0.0992","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100225","8.8113","0.0003","12.2699","0.0003","17.564","0.0006","90","","103.988","0.002","90","","1842.6","0.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6-oxide","","- C20 H24 O7 S -","- C20 H24 O7 S -","- C80 H96 O28 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0594","0.0482","","","0.1282","0.135","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100226","8.7886","0.0002","15.3454","0.0003","15.4972","0.0004","90","","106.277","","90","","2006.25","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6,6-dioxide","","- C20 H24 O8 S -","- C20 H24 O8 S -","- C80 H96 O32 S4 -","4","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0657","0.0411","","","0.0923","0.104","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100227","3.183","","3.183","","7.7258","","90","","90","","120","","67.787","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","lithium peroxide","","","- Li2 O2 -","- Li2 O2 -","- Li4 O4 -","2","0.0833333","TA5012","Luis Guillermo Cota; Pablo de la Mora","On the structure of lithium peroxide, Li~2~O~2~","Acta Crystallographica Section B","2005","61","2","133","136","10.1107/S0108768105003629","","","","","","","","","","","","","","","","","","","","","has coordinates","199466","2020-10-21","18:00:00",""
"2100228","8.901","0.003","7.666","0.002","6.984","0.002","90","","90.091","0.006","90","","476.6","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:pyrazine","","","- C10 H10 N2 O2 -","- C10 H10 N2 O2 -","- C20 H20 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0623","0.0471","","","0.1078","0.115","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100229","5.706","0.0015","6.7599","0.0019","7.0771","0.0018","100.269","0.004","112.446","0.003","90.163","0.003","247.5","0.11","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:piperazine","","","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0537","0.0512","","","0.1169","0.118","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100230","6.6652","0.0013","5.5881","0.0011","20.034","0.004","90","","94.942","0.004","90","","743.4","0.3","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","quinol:2Morpholine","","","- C14 H28 N2 O4 -","- C14 H24 N2 O4 -","- C28 H48 N4 O8 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0988","0.0845","","","0.2022","0.2105","","","","","","1.175","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100231","6.499","0.0009","16.459","0.002","7.1794","0.001","90","","112.986","0.003","90","","706.98","0.16","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hemi-quinol pyridine adduct","","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1041","0.0834","","","0.1646","0.1716","","","","","","1.33","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100232","10.423","0.0015","5.2619","0.0007","15.221","0.002","90","","109.92","0.003","90","","784.85","0.19","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:2Piperidine","","","- C16 H28 N2 O2 -","- C16 H28 N2 O2 -","- C32 H56 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0836","0.0561","","","0.1241","0.1358","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100233","7.82","0.004","8.619","0.004","9.201","0.004","111.897","0.007","109.851","0.007","94.657","0.008","525.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(4,4'-bipyridine)","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0632","0.0541","","","0.1375","0.1436","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100234","6.9612","0.001","7.3146","0.0011","9.659","0.002","106.182","0.003","104.481","0.003","106.201","0.002","423.96","0.13","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(N-methylmorpholine)","N-methylmorpholine hemi-quinol","","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0482","0.0452","","","0.117","0.1199","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100235","8.962","0.0008","9.4944","0.0008","14.7119","0.0013","90.501","0.002","92.919","0.002","99.664","0.002","1232.26","0.19","150","2","150","2","","","","","","","","4","P -1","-P 1","2","Quinol:dimethylpiperazine","","","- C12 H20 N2 O2 -","- C12 H20 N2 O2 -","- C48 H80 N8 O8 -","4","2","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1148","0.0743","","","0.1436","0.1615","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100236","23.97","0.02","10.609","0.008","5.457","0.003","90","","90","","90","","1387.7","1.7","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole- 4-oxide","","- C17 H13 N3 O2 -","- C17 H13 N3 O2 -","- C68 H52 N12 O8 -","4","1","WS5016","Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction","Acta Crystallographica Section B","2005","61","2","192","199","10.1107/S0108768105006075","","","1.54059","CuKα~1~","","","","","","","","","","2.946","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100237","8.5213","0.0013","9.172","0.002","5.5847","0.0008","90","","90","","90","","436.49","0.13","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1098","0.0827","","0.2137","0.1949","0.2137","","","","","","1.0678","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100238","8.4365","0.001","8.9506","0.0019","5.5512","0.0006","90","","90","","90","","419.18","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1063","0.0733","","0.1641","0.1494","0.1641","","","","","","1.1438","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100239","8.3702","0.001","8.7699","0.0019","5.5103","0.0006","90","","90","","90","","404.49","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0905","0.0649","","0.1536","0.1395","0.1536","","","","","","1.0679","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100240","8.3266","0.0013","8.665","0.003","5.4851","0.0008","90","","90","","90","","395.75","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0812","0.0664","","0.1648","0.1558","0.1648","","","","","","1.0635","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100241","8.298","0.0016","8.6","0.003","5.4663","0.001","90","","90","","90","","390.09","0.17","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0791","0.0603","","0.1219","0.1128","0.1219","","","","","","1.1552","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100242","6.9083","0.001","9.644","0.003","5.6166","0.0008","90","","90","","90","","374.2","0.14","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0672","0.0482","","0.1022","0.0952","0.1022","","","","","","1.2108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100243","4.8022","0.0005","5.6318","0.0006","5.0803","0.0006","90","","92.762","0.009","90","","137.24","0.03","304","1","293","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Mn O4 Re -","- Mn O4 Re -","- Mn2 O8 Re2 -","2","0.5","WS5018","Bramnik, Kirill G.; Ehrenberg, Helmut; Buhre, Stephan; Fuess, Hartmut","Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure","Acta Crystallographica Section B","2005","61","3","246","249","10.1107/S0108768105005380","","","0.71073","MoKα","","0.0293","0.0276","","","0.0649","0.0659","","","","","","1.174","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100244","10.1798","0.0012","9.1869","0.0007","5.1978","0.0006","90","","105.614","0.012","90","","468.16","0.09","100","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0252","","","","0.0564","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100245","10.1822","0.0012","9.1912","0.0007","5.1995","0.0006","90","","105.636","0.012","90","","468.6","0.09","150","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0267","","","","0.0605","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100246","10.1853","0.0012","9.1959","0.0007","5.2013","0.0006","90","","105.649","0.012","90","","469.11","0.09","200","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0251","","","","0.0523","","","","","","1.074","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100247","10.1893","0.0012","9.1996","0.0007","5.2043","0.0006","90","","105.669","0.012","90","","469.71","0.09","250","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.025","","","","0.0554","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100248","10.193","0.0012","9.2039","0.0007","5.2078","0.0006","90","","105.688","0.012","90","","470.37","0.09","298","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0301","","","","0.0625","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100249","10.1944","0.0012","9.2078","0.0007","5.2103","0.0006","90","","105.699","0.012","90","","470.84","0.09","328","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0352","","","","0.0637","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100250","10.1957","0.0012","9.2123","0.0007","5.2142","0.0006","90","","105.702","0.012","90","","471.47","0.09","361","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0381","","","","0.0727","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100251","10.2047","0.0012","9.2255","0.0007","5.2249","0.0006","90","","105.785","0.012","90","","473.34","0.09","470","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0403","","","","0.0784","","","","","","1.138","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100252","10.213","0.0012","9.2385","0.0007","5.2359","0.0006","90","","105.87","0.012","90","","475.19","0.09","570","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0428","","","","0.0846","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100253","10.215","0.0012","9.2455","0.0007","5.2407","0.0006","90","","105.928","0.012","90","","475.94","0.09","612","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0467","","","","0.0844","","","","","","1.112","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100254","10.2165","0.0012","9.2483","0.0007","5.2429","0.0006","90","","105.942","0.012","90","","476.32","0.09","629","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0466","","","","0.0854","","","","","","1.164","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100255","10.217","0.0012","9.2515","0.0007","5.2446","0.0006","90","","105.964","0.012","90","","476.62","0.09","646","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0447","","","","0.0856","","","","","","1.099","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100256","10.218","0.0012","9.2536","0.0007","5.2468","0.0006","90","","105.975","0.012","90","","476.94","0.09","654","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0479","","","","0.095","","","","","","0.941","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100257","10.2453","0.0012","9.2118","0.0009","5.4115","0.0007","90","","106.931","0.014","90","","488.59","0.1","717","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0344","","","","0.0851","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100258","10.2405","0.0012","9.178","0.0008","5.4003","0.0007","90","","107.072","0.011","90","","485.19","0.1","729","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.026","","","","0.052","","","","","","0.937","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100259","10.243","0.0012","9.1821","0.0008","5.4015","0.0008","90","","107.074","0.01","90","","485.63","0.1","763","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0317","","","","0.0711","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100260","10.2448","0.0012","9.1898","0.0009","5.4023","0.0007","90","","107.09","0.014","90","","486.16","0.1","796","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0306","","","","0.0587","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100261","8.5153","0.0007","16.0591","0.0013","12.1476","0.001","90","","96.801","0.002","90","","1649.5","0.2","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.2369","0.0561","","","0.1166","0.1715","","","","","","0.856","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100262","6.4499","0.0002","14.9693","0.0005","16.6559","0.0006","90","","92.947","0.002","90","","1606.01","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0968","0.0578","","","0.1835","0.2318","","","","","","1.136","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100263","6.4238","0.0003","15.1513","0.0009","17.0552","0.0009","90","","93.167","0.002","90","","1657.43","0.15","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0931","0.049","","","0.136","0.1513","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100264","12.1552","0.0004","15.8657","0.0004","16.6708","0.0005","90","","97.425","0.0015","90","","3188.02","0.16","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C144 H136 N8 O32 -","8","2","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0923","0.048","","","0.112","0.1329","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100265","5.81174","0.00005","5.86444","0.00005","8.24541","0.00007","90","","90.166","0.001","90","","281.024","0.004","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sr2 Y -","- Nb O6 Sr2 Y -","- Nb2 O12 Sr4 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","","neutron","","","","","","","","","","1.84","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100266","5.81216","0.00005","5.85937","0.00006","8.24479","0.00008","90","","90.1479","0.0007","90","","280.78","0.005","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- O6 Sr2 Ta Y -","- O6 Sr2 Ta Y -","- O12 Sr4 Ta2 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","1.886","neutron","","","","","","","","","","1.03","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100267","9.3789","0.0016","13.658","0.002","13.661","0.002","90","","90","","90","","1749.9","0.5","220","2","220","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0454","0.0418","","","0.1023","0.1043","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100268","9.3312","0.0015","13.642","0.002","13.619","0.002","90","","90","","90","","1733.6","0.5","100","2","100","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0519","0.0468","","","0.1049","0.1063","","","","","","0.996","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100269","4.9208","0.0004","8.2302","0.001","9.598","0.0016","90","","90","","90","","388.71","0.09","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C16 H32 O4 -","4","1","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0819","0.0708","","","0.1553","0.1615","","","","","","1.145","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100270","6.097","0.0005","12.7152","0.001","8.8587","0.0007","90","","94.051","0.0014","90","","685.05","0.09","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0345","0.0319","","","0.0827","0.085","","","","","","1.112","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100271","6.113","0.0008","12.7149","0.0016","8.8564","0.0011","90","","93.437","0.002","90","","687.14","0.15","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0518","0.0505","","","0.1307","0.1315","","","","","","1.264","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100272","6.127","0.0005","12.7253","0.0011","8.8633","0.0008","90","","93.068","0.0016","90","","690.06","0.1","170","2","170","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0417","0.0397","","","0.1028","0.1045","","","","","","1.161","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100273","6.1377","0.0005","12.7306","0.0011","8.8641","0.0008","90","","92.528","0.0015","90","","691.94","0.1","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0418","0.0374","","","0.1004","0.1047","","","","","","1.063","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100274","6.1313","0.0012","12.703","0.002","8.8456","0.0017","90","","92.187","0.004","90","","688.4","0.2","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0881","0.0869","","","0.1967","0.1974","","","","","","1.307","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100275","6.1538","0.0015","12.747","0.003","8.877","0.002","90","","91.627","0.004","90","","696.1","0.3","210","2","210","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0707","0.0664","","","0.1498","0.1523","","","","","","1.276","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100276","6.158","0.0009","12.7515","0.0018","8.8763","0.0013","90","","91.263","0.003","90","","696.83","0.17","215","2","215","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0716","0.069","","","0.1919","0.1944","","","","","","1.193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100277","6.1567","0.0016","12.733","0.003","8.865","0.002","90","","91.18","0.005","90","","694.8","0.3","216","2","216","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0718","0.0684","","","0.1781","0.1806","","","","","","1.3","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100278","6.177","0.0018","12.785","0.004","8.898","0.003","90","","90","","90","","702.7","0.4","217","2","217","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0677","0.0611","","","0.1504","0.1537","","","","","","1.251","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100279","6.1626","0.0019","12.757","0.004","8.876","0.003","90","","90","","90","","697.8","0.4","218","2","218","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0586","0.0539","","","0.1337","0.1368","","","","","","1.17","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100280","6.1624","0.0015","12.757","0.003","8.878","0.002","90","","90","","90","","697.9","0.3","219","2","219","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0693","0.0664","","","0.1566","0.1579","","","","","","1.321","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100281","6.1665","0.0012","12.763","0.002","8.8814","0.0017","90","","90","","90","","699","0.2","220","2","220","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0495","0.0453","","","0.1198","0.1237","","","","","","1.093","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100282","6.1739","0.0004","12.7594","0.0009","8.8831","0.0006","90","","90","","90","","699.77","0.08","230","2","230","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0455","0.0429","","","0.1095","0.1116","","","","","","1.143","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100283","6.2144","0.0007","12.7512","0.0014","8.8841","0.001","90","","90","","90","","703.99","0.14","270","2","270","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0463","0.041","","","0.11","0.1164","","","","","","1.109","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100284","9.1487","0.0003","24.2873","0.0008","5.1794","0.0001","93.118","0.003","101.154","0.002","83.479","0.002","1121.18","0.06","290","","290","","","","","","","","","5","P -1","-P 1","2","glipizide/glucotrol","1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea","","- C21 H27 N5 O4 S -","- C21 H27 N5 O4 S -","- C42 H54 N10 O8 S2 -","2","1","AV5037","Burley, Jonathan C.","Structure and intermolecular interactions of glipizide from laboratory X-ray powder diffraction","Acta Crystallographica Section B","2005","61","6","710","716","10.1107/S0108768105025991","","","1.7902","CoKα","","","","","","","","","","1.424","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100287","7.69","0.0002","9.6995","0.0002","20.1404","0.0005","80.522","0.001","86.792","0.001","72.33","0.0016","1411.81","0.06","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-benzo[1,3]-dioxol-5-yl-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,9- tetrahydro-1H-purin-8-yl)-1-methyl-1-H-pyrazol-3-iloxy] -acetamide formylhydrazine hydrate","","- C25 H33 N9 O8 -","- C25 H33 N9 O8 -","- C50 H66 N18 O16 -","2","1","BK5016","Ferretti, Valeria; Pretto, Loretta; Tabrizi, Mojgan Aghazadeh; Bertolasi, Valerio","A structural study of new potent and selective antagonists to the A~2B~ adenosine receptor","Acta Crystallographica Section B","2005","61","5","569","576","10.1107/S0108768105021312","","","0.7107","MoKα","","0.0811","0.0515","","","0.128","0.1506","","","","","","1.036","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100292","14.772","0.003","13.987","0.003","43.344","0.009","90","","97.33","0.03","90","","8882","3","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.248","0.055","","","0.134","0.2084","","","","","","0.861","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100293","14.659","0.003","14.029","0.003","42.475","0.009","90","","96.85","0.03","90","","8673","3","88","2","88","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1329","0.0433","","","0.0877","0.1159","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100294","14.721","0.003","14.077","0.003","26.111","0.005","90","","96.83","0.03","90","","5372.5","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.12","0.04","","","0.0827","0.107","","","","","","0.909","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100295","14.633","0.003","14.034","0.003","25.561","0.005","90","","96.48","0.03","90","","5215.7","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0827","0.0333","","","0.0696","0.0847","","","","","","0.931","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100296","14.601","0.003","14.182","0.003","26.241","0.005","90","","96.77","0.03","90","","5395.9","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1936","0.0482","","","0.0934","0.1365","","","","","","0.865","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100297","14.497","0.003","14.181","0.003","25.7","0.005","90","","96.46","0.03","90","","5249.9","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1341","0.0454","","","0.0826","0.1057","","","","","","0.935","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100298","11.425","0.002","11.425","0.002","27.248","0.005","90","","90","","90","","3556.7","1.1","294","2","294","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.103","0.0459","","","0.0812","0.0959","","","","","","0.942","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100299","11.306","0.002","11.306","0.002","27.041","0.005","90","","90","","90","","3456.5","1.1","90","2","90","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0961","0.0479","","","0.0651","0.0752","","","","","","0.975","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100300","8.7743","0.0003","9.4828","0.0003","9.167","0.0003","90","","113.609","0.002","90","","698.9","0.04","296","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 Cd3 O12 P2 -","- C6 Cd3 O12 P2 -","- C12 Cd6 O24 P4 -","2","1","BS5017","Bestaoui, Naima; Ouyang, Xiang; Fredoueil, Florence; Bujoli, Bruno; Clearfield, Abraham","Structural characterization of Cd~3~(O~3~PC~2~H~4~CO~2~)~2~·2H~2~O from in-house X-ray powder data and NMR","Acta Crystallographica Section B","2005","61","6","669","674","10.1107/S0108768105028387","","","1.5405","Kα~1~","","","","","","","","","","1.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100301","9.7116","0.0013","11.1347","0.0017","6.4421","0.0013","90","","108.595","0.01","90","","660.26","0.19","15","2","15","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.0814","0.0601","","","0.093","0.0992","","","","","","1.282","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100302","9.6986","0.0007","11.1571","0.0008","6.5891","0.0006","90","","107.804","0.005","90","","678.85","0.09","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.1146","0.0599","","","0.0882","0.108","","","","","","1.088","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100303","9.7196","0.0013","11.1396","0.0017","6.454","0.0013","90","","108.754","0.01","90","","661.69","0.19","15","2","15","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0664","0.0583","","","0.1511","0.1596","","","","","","2.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100304","9.7217","0.0007","11.1545","0.0008","6.5112","0.0006","90","","108.397","0.005","90","","669.99","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0657","0.0545","","","0.1267","0.1326","","","","","","1.615","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100305","9.7614","0.0013","11.2243","0.0017","6.643","0.0013","90","","108.304","0.01","90","","691","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0967","0.0738","","","0.1456","0.153","","","","","","1.617","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100306","12.1405","0.0007","12.4273","0.0009","6.3851","0.0004","90","","100.122","0.005","90","","948.35","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0354","0.0352","","","0.0936","0.0938","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100307","13.036","0.003","11.538","0.002","6.6366","0.0013","90","","104.73","0.03","90","","965.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0534","0.0371","","","0.0992","0.1034","","","","","","0.993","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100328","29.6829","0.0003","29.6829","0.0003","8.4018","0.0001","90","","90","","90","","7402.61","0.14","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Cl H4 Na9 O20 S4 -","- Cl H4 Na9 O20 S4 -","- Cl16 H64 Na144 O320 S64 -","16","2","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.1108","0.0605","","","0.1236","0.1466","","","","","","1.236","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100329","14.9126","0.0005","14.9126","0.0005","8.4052","0.0002","90","","90","","90","","1869.2","0.1","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Br H4 Na9 O20 S4 -","- Br H4 Na9 O20 S4 -","- Br4 H16 Na36 O80 S16 -","4","0.5","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.0634","0.0396","","","0.0836","0.0927","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100332","18.0971","0.0016","18.0971","0.0016","2.9916","0.0019","90","","90","","90","","979.8","0.6","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.21 Ga1.93 K0.152 O7 Ti1.86 -","- Al0.21 Ga1.93 K0.1515 O7 Ti1.86 -","- Al1.68 Ga15.44 K1.212 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0434","0.0308","","","0.0486","0.0506","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100333","18.0606","0.0011","18.0606","0.0011","2.9839","0.0013","90","","90","","90","","973.3","0.4","298","","","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.49 Ga1.65 K0.155 O7 Ti1.86 -","- Al0.4896 Ga1.6504 K0.155 O7 Ti1.86 -","- Al3.9168 Ga13.2032 K1.24 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0436","0.0324","","","0.0531","0.0548","","","","","","1.17","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100334","18.0088","0.0012","18.0088","0.0012","2.9759","0.0014","90","","90","","90","","965.1","0.5","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.84 Ga1.3 K0.157 O7 Ti1.86 -","- Al0.836 Ga1.2969 K0.157 O7 Ti1.857 -","- Al6.688 Ga10.3752 K1.256 O56 Ti14.856 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0857","0.0434","","","0.0665","0.0715","","","","","","0.99","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100335","13.7761","0.0001","13.7761","0.0001","41.5456","0.0006","90","","90","","120","","6828.23","0.12","183","2","183","2","","","","","","","","2","R -3 :H","-R 3","148","deca-dodecasil","","","- O2 Si -","- O2 Si -","- O240 Si120 -","120","6.66667","","","","Acta Crystallographica, Section B","2005","61","","627","634","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100339","5.0741","0.001","9.7594","0.001","13.305","0.002","90","","90","","90","","658.87","0.18","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","cyclopropylamine","","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","1","WS5029","Lozano-Casal, Patricia; Allan, David R.; Parsons, Simon","Pressure-induced polymorphism in cyclopropylamine","Acta Crystallographica Section B","2005","61","6","717","723","10.1107/S0108768105026327","","","0.71073","MoKα","","0.0479","0.0417","","","0.0896","0.0956","","","","","","1.176","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100340","16.36","0.003","16.219","0.003","10.942","0.002","90","","90.96","0.03","90","","2903","0.9","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0882","0.0483","","","0.1105","0.1275","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100341","16.333","0.003","16.145","0.003","10.916","0.002","90","","90.92","0.03","90","","2878.1","0.9","90","0.2","90","0.2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0582","0.0399","","","0.0976","0.1066","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100342","10.582","0.002","7.3637","0.0015","10.587","0.002","90","","92.13","0.03","90","","824.4","0.3","90","0.2","90","0.2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","pinacol monohydrate","2,3-dimethyl-2,3-butanediol monohydrate","","- C6 H16 O3 -","- C6 H16 O3 -","- C24 H64 O12 -","4","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0796","0.0528","","","0.1096","0.1226","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100343","6.308","0.002","6.321","0.002","15.759","0.003","90","","90","","90","","628.4","0.3","90","0.2","90","0.2","","","","","","","","3","P n n m","-P 2 2n","58","pinacol hexahydrate","2,3-dimethyl-2,3-butanediol hexahydrate","","- C6 H26 O8 -","- C6 H26 O8 -","- C12 H52 O16 -","2","0.25","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0524","0.0363","","","0.0859","0.0941","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100344","14.696","0.002","14.696","0.002","13.686","0.003","90","","90","","120","","2559.8","0.7","173","2","173","2","","","","","","","","3","P 65 2 2","P 65 2 (0 0 1)","179","pinacol hemihydrate","2,3-dimethyl-2,3-butanediol hemihydrate","","- C6 H15 O2.5 -","- C6 H14 O2.5 -","- C72 H168 O30 -","12","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0927","0.0715","","","0.1948","0.2144","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105401","7.3056","","31.1632","","9.1659","","90","","90","","90","","2086.76","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","K Nb O B2 O5","","- B2 K Nb O6 -","- B2 K Nb O6 -","- B32 K16 Nb16 O96 -","16","4","","Schmid, S.; Wagner, T.","Structure of K Nb O B2 O5 - a commensurately modulated structure","Acta Crystallographica B (39,1983-)","2005","61","","361","366","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2106560","10.6914","","3.7963","","3.3457","","90","","92.625","","90","","135.652","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba0.159 Bi0.841 Ti O2.5","","- Ba0.159 Bi0.841 O2.5 Ti -","- Ba0.1592 Bi0.8408 O2.5 Ti -","- Ba0.6368 Bi3.3632 O10 Ti4 -","4","0.5","","Michiue, Y.; Yamamoto, A.; Onoda, M.; Yamane, H.; Akashi, T.; Sato, A.; Goto, T.","Incommensurate crystallographic shear structure of Ba(x) Bi(2-2x) Ti(4-x) O(11-4x) (x = 0.275)","Acta Crystallographica B (39,1983-)","2005","61","","145","153","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""