# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-29T21:05:47+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 67 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
"2104880","8.9594","0.0001","8.9594","0.0001","9.5583","0.0001","90","","90","","120","","664.46","0.013","140","2","140","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0216","0.0195","","","0.0467","0.0481","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104881","8.9649","0.0001","8.9649","0.0001","9.5685","0.0001","90","","90","","120","","665.986","0.013","170","2","170","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0226","0.0206","","","0.0492","0.0505","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104882","8.9696","0.0002","8.9696","0.0002","9.5842","0.0001","90","","90","","120","","667.78","0.02","200","2","200","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0245","0.0222","","","0.0564","0.0577","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104883","8.979","0.0001","8.979","0.0001","9.5973","0.0002","90","","90","","120","","670.094","0.018","230","2","230","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0255","0.0233","","","0.0594","0.0608","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104884","8.9855","0.0002","8.9855","0.0002","9.6043","0.0001","90","","90","","120","","671.55","0.02","260","2","260","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0263","0.0238","","","0.0614","0.0631","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104885","8.9929","0.0002","8.9929","0.0002","9.6101","0.0002","90","","90","","120","","673.07","0.03","290","2","290","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0258","0.0233","","","0.0621","0.0635","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104886","8.9387","0.0001","8.9387","0.0001","9.5766","0.0001","90","","90","","120","","662.66","0.013","190","2","190","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0241","0.0221","","","0.0547","0.0557","","","","","","1.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104887","8.9445","0.0001","8.9445","0.0001","9.5826","0.0001","90","","90","","120","","663.936","0.013","210","2","210","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0243","0.0219","","","0.0557","0.057","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104888","8.9513","0.0001","8.9513","0.0001","9.5876","0.0001","90","","90","","120","","665.293","0.013","230","2","230","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0255","0.0233","","","0.0591","0.0603","","","","","","1.115","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104889","8.9572","0.0001","8.9572","0.0001","9.5926","0.0001","90","","90","","120","","666.517","0.013","250","2","250","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0266","0.0238","","","0.0587","0.0609","","","","","","1.097","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104890","8.9664","0.0001","8.9664","0.0001","9.5996","0.0001","90","","90","","120","","668.375","0.013","270","2","270","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0279","0.0252","","","0.0637","0.0651","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104891","23.0354","0.0003","23.0354","0.0003","29.6005","0.0003","90","","90","","90","","15706.9","0.3","100","2","100","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0422","0.0316","","","","0.0458","","","1.4695","","","1.4695","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104892","23.0473","0.0003","23.0473","0.0003","29.6521","0.0003","90","","90","","90","","15750.5","0.3","200","2","200","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0443","0.0326","","","","0.0463","","","1.4507","","","1.4507","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104893","23.0645","0.0003","23.0645","0.0003","29.6897","0.0003","90","","90","","90","","15794.1","0.3","279","2","279","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0454","0.0348","","","","0.0501","","","1.5603","","","1.5603","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104894","16.3271","0.0002","16.3271","0.0002","14.8304","0.0002","90","","90","","90","","3953.4","0.09","283","2","283","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C96 H128 Mn8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0644","0.0478","","","","0.0746","","","2.5912","","","2.5912","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104895","16.3615","0.0002","16.3615","0.0002","14.803","0.0002","90","","90","","90","","3962.74","0.09","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C96 H128 Mn8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0686","0.04","","","","0.0601","","","2.0553","","","2.0553","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104896","22.8606","0.0003","22.8606","0.0003","29.2658","0.0003","90","","90","","90","","15294.5","0.3","100","2","100","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C384 H512 Co32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0449","0.035","","","","0.0561","","","","","","1.8449","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104897","22.8863","0.0003","22.8863","0.0003","29.27","0.0003","90","","90","","90","","15331.1","0.3","170","2","170","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C384 H512 Co32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0501","0.0399","","","","0.0647","","","","","","2.0952","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104898","16.2544","0.0002","16.2544","0.0002","14.5532","0.0002","90","","90","","90","","3845.04","0.09","180","2","180","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C96 H128 Co8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0447","0.032","","","","0.0495","","","","","","1.8045","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104899","16.2666","0.0003","16.2666","0.0003","14.6057","0.0002","90","","90","","90","","3864.7","0.11","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C96 H128 Co8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0453","0.0333","","","","0.047","","","","","","1.5614","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104900","16.1379","0.0003","14.3657","0.0002","16.3422","0.0004","90","","90.1205","0.0009","90","","3788.64","0.13","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-nickel(ii)-di-vanadium","","- C12 H16 N8 Ni O6 V2 -","- C12 H16 N8 Ni O6 V2 -","- C96 H128 N64 Ni8 O48 V16 -","8","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0591","0.0389","","","","0.0529","","","","","","1.6677","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104901","16.1988","0.0002","16.1988","0.0002","14.5589","0.0002","90","","90","","90","","3820.27","0.08","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-nickel(ii)-di-vanadium","","- C12 H16 N8 Ni O6 V2 -","- C12 H16 N8 Ni O6 V2 -","- C96 H128 N64 Ni8 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0444","0.0314","","","","0.0481","","","","","","1.6997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104902","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.04","0.0387","","","0.0541","0.0542","","","","","","2.19","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:49",""
"2104903","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.022","0.0204","","","0.0273","0.0275","","","","","","1.109","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:49",""
"2104904","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.0219","0.0203","","","0.0272","0.0274","","","","","","1.112","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:49",""
"2104905","6.1328","0.0001","7.5151","0.0001","8.5801","0.0001","98.263","0.0007","104.622","0.0008","102.14","0.0008","365.895","0.009","300","","300","","","","","","","","","3","P -1","-P 1","2","aluminum orthophosphate","AlPO4","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","3","WH5011","Kanzaki, Masami; Xue, Xianyu; Reibstein, Sindy; Berryman, Eleanor; Namgung, Seonyi","Structures of two new high-pressure forms of AlPO~4~ by X-ray powder diffraction and NMR spectroscopy","Acta Crystallographica Section B","2011","67","1","30","40","10.1107/S0108768110051050","powder diffraction","","1.00036","synchrotron","","","","","","","","","","1.43","","","","","","","has coordinates","204122","2020-10-21","18:00:00",""
"2104906","6.13219","0.00006","14.3465","0.0001","8.5762","0.00009","90","","104.743","0.0005","90","","729.656","0.012","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","aluminum orthophosphate","AlPO4","","- Al O4 P -","- Al O4 P -","- Al12 O48 P12 -","12","3","WH5011","Kanzaki, Masami; Xue, Xianyu; Reibstein, Sindy; Berryman, Eleanor; Namgung, Seonyi","Structures of two new high-pressure forms of AlPO~4~ by X-ray powder diffraction and NMR spectroscopy","Acta Crystallographica Section B","2011","67","1","30","40","10.1107/S0108768110051050","powder diffraction","","1.00036","synchrotron","","","","","","","","","","1.55","","","","","","","has coordinates,has Fobs","204122","2020-10-21","18:00:00",""
"2104907","5.907","0.003","5.907","0.003","22.57","0.01","90","","90","","120","","682","0.6","413","2","413","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- H13 N3 O8 S2 -","- H13.0002 N3 O7.9998 S2 -","- H39.0006 N9 O23.9994 S6 -","3","0.0833333","EB5009","Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot","Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I","Acta Crystallographica Section B","2011","67","2","116","121","10.1107/S0108768111007269","","neutron","0.555","neutron","","0.2689","0.0556","","","0.0859","0.1091","","","","","","1.51","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104908","14.5882","0.0005","9.2584","0.0002","19.1532","0.0006","90","","93.26","0.003","90","","2582.71","0.13","200","2","200","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","chlorpropamide, β^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C80 H104 Cl8 N16 O24 S8 -","8","2","GP5041","Drebushchak, Tatiana N.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Solid-state transformations in the β-form of chlorpropamide on cooling to 100K","Acta Crystallographica Section B","2011","67","2","163","176","10.1107/S0108768111004290","","","0.71073","MoKα","","0.1224","0.0553","","","0.1373","0.1467","","","","","","0.75","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:49",""
"2104909","28.4475","0.0012","9.2322","0.0003","19.2298","0.0007","90","","95.562","0.004","90","","5026.6","0.3","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","chlorpropamide, β^III^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C160 H208 Cl16 N32 O48 S16 -","16","4","GP5041","Drebushchak, Tatiana N.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Solid-state transformations in the β-form of chlorpropamide on cooling to 100K","Acta Crystallographica Section B","2011","67","2","163","176","10.1107/S0108768111004290","","","0.71073","MoKα","","0.1238","0.0533","","","0.1238","0.1388","","","","","","0.809","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2104910","7.8123","0.0001","6.9384","0.0001","14.1179","0.0003","90","","96.727","0.001","90","","759.99","0.02","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","GW5010","Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna","Charge-density analysis in polymorphs of urea–barbituric acid co-crystals","Acta Crystallographica Section B","2011","67","2","144","154","10.1107/S0108768111002412","","","0.71073","MoKα","","0.058","0.036","","","","0.029","","","","","","1.358","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104911","16.0474","0.0005","5.028","0.0002","10.3879","0.0003","90","","110.093","0.002","90","","787.15","0.05","100","2","100","2","","","","","","","synthesis as described","4","C 1 c 1","C -2yc","9","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","GW5010","Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna","Charge-density analysis in polymorphs of urea–barbituric acid co-crystals","Acta Crystallographica Section B","2011","67","2","144","154","10.1107/S0108768111002412","","","0.71073","MoKα","","0.056","0.038","","","","0.027","","","","","","1.036","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104912","16.182","0.002","16.518","0.002","17.876","0.002","90","","106.42","0.01","90","","4583.3","1","90","2","90","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0895","0.0422","","","0.0812","0.0948","","","","","","0.995","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104913","16.188","0.002","16.526","0.002","17.876","0.002","90","","106.41","0.01","90","","4587.4","1","100","2","100","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0904","0.0415","","","0.0791","0.0923","","","","","","1","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104914","16.194","0.002","16.533","0.002","17.878","0.002","90","","106.4","0.01","90","","4591.8","1","110","2","110","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0943","0.0422","","","0.0794","0.0938","","","","","","1.002","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104915","16.2","0.002","16.54","0.002","17.88","0.002","90","","106.39","0.01","90","","4596.2","1","120","2","120","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0961","0.0422","","","0.0797","0.0944","","","","","","0.995","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104916","16.208","0.002","16.55","0.002","17.882","0.002","90","","106.38","0.01","90","","4602","1","130","2","130","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0989","0.0423","","","0.0781","0.0929","","","","","","0.99","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104917","16.214","0.002","16.56","0.002","17.882","0.002","90","","106.36","0.01","90","","4607","1","140","2","140","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1049","0.0428","","","0.069","0.08","","","","","","1.109","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104918","16.222","0.002","16.571","0.002","17.882","0.002","90","","106.34","0.01","90","","4612.8","1","150","2","150","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1082","0.0438","","","0.083","0.1004","","","","","","0.987","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104919","16.23","0.002","16.584","0.002","17.88","0.002","90","","106.32","0.01","90","","4618.6","1","160","2","160","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1117","0.0446","","","0.0856","0.1043","","","","","","0.98","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104920","16.238","0.002","16.598","0.002","17.878","0.002","90","","106.28","0.01","90","","4625.2","1","170","2","170","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1183","0.044","","","0.0829","0.1023","","","","","","0.985","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104921","16.242","0.002","16.608","0.002","17.874","0.002","90","","106.26","0.01","90","","4628.6","1","175","2","175","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.123","0.045","","","0.0766","0.0921","","","","","","1.055","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104922","16.246","0.002","16.618","0.002","17.87","0.002","90","","106.24","0.01","90","","4632","1","180","2","180","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1264","0.0454","","","0.0858","0.1064","","","","","","0.972","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104923","16.25","0.002","16.631","0.002","17.866","0.002","90","","106.2","0.01","90","","4636.6","1","185","2","185","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1309","0.0448","","","0.0739","0.0895","","","","","","1.048","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104924","16.254","0.002","16.644","0.002","17.86","0.002","90","","106.17","0.01","90","","4640.6","1","190","2","190","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1443","0.0497","","","0.1058","0.1466","","","","","","1.021","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104925","8.129","0.002","16.658","0.004","8.926","0.002","90","","106.13","0.01","90","","1161.1","0.5","195","2","195","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0691","0.0427","","","0.0833","0.0929","","","","","","1.028","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104926","8.13","0.002","16.666","0.004","8.925","0.002","90","","106.11","0.01","90","","1161.8","0.5","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0687","0.0417","","","0.083","0.0917","","","","","","1.04","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104927","8.134","0.002","16.675","0.004","8.926","0.002","90","","106.09","0.01","90","","1163.2","0.5","210","2","210","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0717","0.0419","","","0.0826","0.0928","","","","","","1.028","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104928","8.137","0.002","16.679","0.004","8.927","0.002","90","","106.08","0.01","90","","1164.1","0.5","220","2","220","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0731","0.0424","","","0.083","0.0932","","","","","","1.029","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104929","8.141","0.002","16.687","0.004","8.93","0.002","90","","106.07","0.01","90","","1165.7","0.5","233","2","233","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0742","0.0415","","","0.0811","0.0918","","","","","","1.027","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104930","8.145","0.002","16.688","0.004","8.932","0.002","90","","106.06","0.01","90","","1166.7","0.5","243","2","243","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0753","0.0427","","","0.085","0.0955","","","","","","1.033","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104931","8.15","0.002","16.693","0.004","8.935","0.002","90","","106.05","0.01","90","","1168.2","0.5","253","2","253","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0782","0.0425","","","0.0837","0.095","","","","","","1.018","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104932","8.158","0.002","16.699","0.004","8.941","0.002","90","","106.03","0.01","90","","1170.7","0.5","263","2","263","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0826","0.0431","","","0.085","0.0974","","","","","","1.006","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104933","8.167","0.002","16.703","0.004","8.948","0.002","90","","106.02","0.01","90","","1173.2","0.5","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0889","0.0446","","","0.0856","0.0988","","","","","","0.997","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104934","8.18","0.002","16.701","0.004","8.96","0.002","90","","105.96","0.01","90","","1176.9","0.5","295","2","295","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0365","0.0306","","","0.0719","0.0751","","","","","","1.03","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104935","8.1578","0.0001","16.6971","0.0002","8.9482","0.001","90","","106.05","0.0006","90","","1171.34","0.13","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0346","0.0293","","","0.0683","0.0711","","","","","","1.038","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104936","16.2526","0.0002","16.6254","0.0002","17.8851","0.0002","90","","106.233","0.001","90","","4640","0.1","185","1","185","1","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0547","0.0333","","","0.0721","0.0799","","","","","","1.049","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104937","16.2401","0.0002","16.6007","0.0002","17.8912","0.0002","90","","106.295","0.001","90","","4629.66","0.1","170","1","170","1","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0472","0.0306","","","0.0662","0.0723","","","","","","1.033","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104938","16.2238","0.0002","16.5763","0.0002","17.8917","0.0002","90","","106.344","0.001","90","","4617.18","0.1","150","0.2","150","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0434","0.0297","","","0.0628","0.068","","","","","","1.043","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104939","16.1879","0.0002","16.5322","0.0002","17.8839","0.0002","90","","106.413","0.001","90","","4591.08","0.1","100","0.2","100","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0354","0.0269","","","0.0578","0.0612","","","","","","1.032","","","","has coordinates,has disorder","301802","2025-08-19","10:18:50",""
"2104940","7.4634","0.0002","22.0476","0.001","19.6139","0.0009","90","","90","","90","","3227.5","0.2","375","2","375","2","","","","","","","","5","C m c a","-C 2ac 2","64","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H39 Cd3 Cl10 N4 -","- C48 H156 Cd12 Cl40 N16 -","4","","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0487","0.0248","","","0.049","0.0539","","","","","","0.899","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104941","7.4298","0.0005","22.0791","0.0005","19.4442","0.0006","90","","90","","90","","3189.7","0.2","320","2","320","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H40.004 Cd3 Cl10 N4 -","- C48 H160.016 Cd12 Cl40 N16 -","4","0.5","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0325","0.024","","","0.0594","0.0615","","","","","","1.007","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104942","7.3918","0.0002","22.0135","0.0007","19.3938","0.0005","90","","90","","90","","3155.75","0.15","275","2","275","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H40 Cd3 Cl10 N4 -","- C48 H160 Cd12 Cl40 N16 -","4","1","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0434","0.0283","","","0.0448","0.0473","","","","","","0.825","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104943","14.717","0.0003","7.76462","0.00017","6.22813","0.00016","90","","101.015","0.0015","90","","698.59","0.03","123","2","123","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","ethyl-<i>tert</i>-butyl ether","2-ethoxy-2-methylpropane","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","0.5","OG5046","Hammer, Sonja M.; Alig, Edith; Fink, Lothar; Schmidt, Martin U.","Predicted and experimental crystal structures of ethyl-<i>tert</i>-butyl ether","Acta Crystallographica Section B","2011","67","2","155","162","10.1107/S0108768111001169","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","2.714","","","","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104944","6.0341","0.0001","30.9087","0.0005","11.7024","0.0002","90","","103.366","0.001","90","","2123.45","0.06","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","bis(cyclohexanecarboxylic acid)(hexamethylenetetramine)","","- C20 H36 N4 O4 -","- C20 H36 N4 O4 -","- C80 H144 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0698","0.0502","","","0.1244","0.1366","","","","","","1.029","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104945","6.1529","0.0001","26.9424","0.0006","11.8758","0.0003","90","","100.553","0.001","90","","1935.4","0.07","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(para-flourobenzoic acid).(hexamethylenetetramine)","","- C20 H22 F2 N4 O4 -","- C20 H22 F2 N4 O4 -","- C80 H88 F8 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0443","0.0379","","","0.095","0.0998","","","","","","1.013","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104946","6.1754","0.0018","28.234","0.007","12.154","0.003","90","","99.869","0.015","90","","2087.8","1","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","bis(toluidine carboxylic acid).(hexamethylenetetramine)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.1952","0.1209","","","0.3241","0.3664","","","","","","1.099","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104947","30.803","0.0006","9.6904","0.0002","7.3655","0.0001","90","","90","","90","","2198.55","0.07","173","2","173","2","","","","","","","","4","C m c 21","C 2c -2","36","","bis(cinnamic acid).(hexamethylenetetramine)","","- C24 H28 N4 O4 -","- C24 H28 N4 O4 -","- C96 H112 N16 O16 -","4","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0327","0.0311","","","0.0828","0.0844","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104948","12.0807","0.0004","7.473","0.0002","25.0633","0.0007","90","","98.909","0.001","90","","2235.39","0.11","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","bis(4-nitrobenzoic acid).(hexamethylenetetramine) dihydrate","","- C20 H26 N6 O10 -","- C20 H26 N6 O10 -","- C80 H104 N24 O40 -","4","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0417","0.0358","","","0.1042","0.1097","","","","","","1.014","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104949","5.9169","0.0004","21.6383","0.0015","6.1135","0.0004","90","","108.028","0.001","90","","744.29","0.09","173","2","173","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","(cis-cyclohexane-1,4-dicarboxylic acid).(hexamethylenetetramine)","","- C14 H24 N4 O4 -","- C14 H24 N4 O4 -","- C28 H48 N8 O8 -","2","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0417","0.0383","","","0.0982","0.1007","","","","","","1.135","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104950","23.7999","0.0004","44.9245","0.0008","5.7804","0.0001","90","","90","","90","","6180.4","0.19","173","2","173","2","","","","","","","","4","F d d 2","F 2 -2d","43","","(trans-cyclohexane-1,4-dicarboxylic acid).(hexamethylenetetramine)","","- C14 H24 N4 O4 -","- C14 H24 N4 O4 -","- C224 H384 N64 O64 -","16","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0364","0.0332","","","0.0957","0.0988","","","","","","1.08","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104951","5.30756","0.00008","5.30756","0.00008","6.80615","0.00004","90","","90","","120","","166.044","0.004","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","Rubidium sulfide","","","- Rb2 S -","- Rb2 S -","- Rb4 S2 -","2","0.0833333","WH5012","Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin","High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions","Acta Crystallographica Section B","2011","67","2","109","115","10.1107/S010876811005370X","powder diffraction","","","MoKα","","","","","","","","","","2.2846","","","","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2104952","8.167","0.01","5.101","0.006","9.957","0.011","90","","90","","90","","414.8","0.8","293","","293","","","","","","","","","2","P n m a","-P 2ac 2n","62","Rubidium sulfide","","","- Rb2 S -","- Rb2 S -","- Rb8 S4 -","4","0.5","WH5012","Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin","High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions","Acta Crystallographica Section B","2011","67","2","109","115","10.1107/S010876811005370X","powder diffraction","","","MoKα","","","","","","","","","","2.1646","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104953","10.186","0.0003","8.4277","0.0002","11.6457","0.0003","90","","109.591","0.002","90","","941.85","0.04","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.71073","MoKα","","0.0715","0.055","","0.0587","0.0514","0.0514","","","","","","1.1125","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104954","9.9825","0.0011","7.8892","0.0015","11.4879","0.0009","90","","109.78","0.006","90","","851.3","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0674","0.0446","","0.0614","0.0438","0.0438","","","","","","1.0086","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104955","9.9021","0.0014","7.6543","0.0018","11.4225","0.0011","90","","109.86","0.009","90","","814.3","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.068","0.0436","","0.0588","0.047","0.047","","","","","","1.036","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104956","9.8354","0.0013","7.4567","0.0019","11.3543","0.0012","90","","109.939","0.008","90","","782.8","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0655","0.042","","0.0664","0.0429","0.0429","","","","","","1.0406","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104957","9.7854","0.0007","7.2988","0.0011","11.3074","0.0007","90","","110.028","0.004","90","","758.75","0.14","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0587","0.0424","","0.0553","0.0442","0.0442","","","","","","1.0722","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104958","9.7527","0.0009","7.2058","0.0015","11.2786","0.0009","90","","110.132","0.006","90","","744.19","0.18","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0624","0.0409","","0.0752","0.0465","0.0465","","","","","","1.081","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104959","9.7286","0.001","7.1123","0.0017","11.2468","0.0011","90","","110.186","0.007","90","","730.4","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0595","0.0407","","0.0388","0.0292","0.0292","","","","","","1.0955","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104960","9.7119","0.0014","7.041","0.002","11.2282","0.0018","90","","110.229","0.01","90","","720.4","0.3","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0847","0.0512","","0.0622","0.039","0.039","","","","","","1.091","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104961","10.3653","0.0007","11.7998","0.0007","11.0749","0.0007","90","","110.217","0.006","90","","1271.1","0.15","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0568","0.0384","","","0.0971","0.1048","","","","","","0.992","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104962","10.2781","0.0009","11.5982","0.0008","11.0418","0.0009","90","","110.434","0.008","90","","1233.44","0.18","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0334","0.033","","","0.0826","0.0831","","","","","","1.124","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104963","10.2507","0.0006","11.5276","0.0009","10.9799","0.0009","90","","110.446","0.007","90","","1215.71","0.16","25","2","25","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0265","0.0251","","","0.0662","0.067","","","","","","1.101","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104964","21.555","0.007","3.7583","0.0009","11.926","0.005","90","","136.14","0.02","90","","669.4","0.5","","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na O3 Ti1.25 -","- Na0.5 O4.5 Ti1.5 -","- Na4 O36 Ti12 -","8","1","KD5050","Andrusenko, Iryna; Mugnaioli, Enrico; Gorelik, Tatiana E.; Koll, Dominik; Panthöfer, Martin; Tremel, Wolfgang; Kolb, Ute","Structure analysis of titanate nanorods by automated electron diffraction tomography","Acta Crystallographica Section B","2011","67","3","218","225","10.1107/S0108768111014534","","","0.0197","electron","","0.2679","0.2665","","","0.5834","0.5921","","","","","","3.725","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104965","11.989","0.003","11.989","0.003","11.989","0.003","90","","90","","90","","1723.3","0.7","298","","298","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","mayenite","","","- Al14 Ca12 O33 -","- Al14 Ca12 O33 -","- Al28 Ca24 O66 -","2","0.0416667","OG5045","Sakakura, Terutoshi; Tanaka, Kiyoaki; Takenaka, Yasuyuki; Matsuishi, Satoru; Hosono, Hideo; Kishimoto, Shunji","Determination of the local structure of a cage with an oxygen ion in Ca~12~Al~14~O~33~","Acta Crystallographica Section B","2011","67","3","193","204","10.1107/S0108768111005179","","","0.67954","synchrotron","","","0.0161","","","","0.024","","","","","","1.089","","","","has coordinates,has Fobs","190526","2020-10-21","18:00:00",""
"2104966","5.7913","0.0003","8.2458","0.0006","8.9223","0.001","116.823","0.008","104.589","0.009","91.602","0.005","362.99","0.06","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","PI5008","Zarychta, Bartosz; Zaleski, Jacek; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Jelsch, Christian","Charge-density analysis of 1-nitroindoline: refinement quality using free <i>R</i> factors and restraints","Acta Crystallographica Section B","2011","67","3","250","262","10.1107/S0108768111013140","","","0.71073","MoKα","","0.025","0.0211","","","0.023","0.0237","","","","","","0.958","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104967","9.517","0.003","10.723","0.003","32.993","0.008","90","","96.029","0.006","90","","3348.3","1.6","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H24 N3 O3 P -","- C15 H24 N3 O3 P -","- C120 H192 N24 O24 P8 -","8","2","SO5046","Gholivand, Khodayar; Mahzouni, Hamid Reza","Solid-state and gas-phase structures of two conformers of <i>N</i>-(4-methylphenyl)-<i>N</i>',<i>N</i>''-bis(morpholinyl) phosphoric triamide; insights from X-ray crystallography and DFT calculations","Acta Crystallographica Section B","2011","67","3","238","243","10.1107/S0108768111010470","","","0.71073","MoKα","","0.1087","0.0514","","","0.1013","0.1191","","","","","","0.868","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104968","22.8118","0.0008","19.2667","0.0007","17.3077","0.0006","90","","96.176","0.003","90","","7562.7","0.5","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C84 H106 B2 Co2 N4 O10 -","- C84 H106 B2 Co2 N4 O10 -","- C336 H424 B8 Co8 N16 O40 -","4","0.5","GW5014","Deutsch, Maxime; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Sakiyama, Hiroshi; Tone, Katsuya; Souhassou, Mohamed","<i>d</i>-Orbital orientation in a dimer cobalt complex: link to magnetic properties?","Acta Crystallographica Section B","2011","67","4","324","332","10.1107/S0108768111022671","","","0.7107","MoKα","","","0.0246","","","","0.0346","","","","","","1.73","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2104969","13.0745","0.0002","12.9669","0.0002","13.6824","0.0003","90","","90","","90","","2319.66","0.07","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(mu~2~-2-(dimethylamino)ethoxo-N,O,O)-di(phenolyato-O)-di-tin(II)","","- C20 H30 N2 O4 Sn2 -","- C20 H30 N2 O4 Sn2 -","- C80 H120 N8 O16 Sn8 -","4","0.5","GW5015","Korlyukov, Alexander A.; Khrustalev, Victor N.; Vologzhanina, Anna V.; Lyssenko, Konstantin A.; Nechaev, Mikhail. S.; Antipin, Mikhail Yu.","Bis(μ^2^-2-(dimethylamino)ethoxo-<i>N</i>,<i>O</i>,<i>O</i>)-di(phenolato-<i>O</i>)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical study","Acta Crystallographica Section B","2011","67","4","315","323","10.1107/S0108768111022695","","","0.71073","MoKα","","0.0472","0.0229","","","0.047","0.0921","","","","","","1.004","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104970","11.0299","0.0002","10.0921","0.0002","18.6365","0.0003","90","","97.238","0.002","90","","2057.99","0.07","100","","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","GW5016","Paul, Agnieszka; Kubicki, Maciej; Jelsch, Christian; Durand, Pierrick; Lecomte, Claude","<i>R</i>-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with <i>Z</i>' = 2","Acta Crystallographica Section B","2011","67","4","365","378","10.1107/S0108768111022683","","","0.71073","MoKα","","0.0298","0.0297","","","0.0252","0.0253","","","","","","1.069","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104971","9.4763","0.0006","5.8288","0.0004","11.0764","0.0007","90","","112.853","0.001","90","","563.79","0.06","183","2","183","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","ethyl chlorothioformate","","- C3 H5 Cl O S -","- C3 H5 Cl O S -","- C12 H20 Cl4 O4 S4 -","4","1","PS5011","Rodríguez Pirani, Lucas; Erben, Mauricio F.; Boese, Roland; Pozzi, C. Gustavo; Fantoni, Adolfo C.; Della Védova, Carlos O.","Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis","Acta Crystallographica Section B","2011","67","4","350","356","10.1107/S0108768111017575","","","0.71073","MoKα","","0.0194","0.0183","","","0.0491","0.0497","","","","","","1.072","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104972","14.1681","0.0002","14.1681","0.0002","13.4241","0.0002","90","","90","","120","","2333.67","0.06","296","2","296","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 Se -","- Ca H1.25 O4.625 Se -","- Ca24 H30 O111 Se24 -","24","4","SN5102","Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang","CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure","Acta Crystallographica Section B","2011","67","4","293","301","10.1107/S0108768111018544","","","0.71073","MoKα","","0.0514","0.0329","","","0.0683","0.0738","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104973","14.1035","0.0007","14.1035","0.0007","13.3622","0.001","90","","90","","120","","2301.8","0.2","100","2","100","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 Se -","- Ca H1.25 O4.625 Se -","- Ca24 H30 O111 Se24 -","24","4","SN5102","Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang","CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure","Acta Crystallographica Section B","2011","67","4","293","301","10.1107/S0108768111018544","","","0.71073","MoKα","","0.0433","0.0327","","","0.0791","0.0817","","","","","","1.178","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104974","3.7888","0.0003","13.7784","0.0015","13.0368","0.0015","90","","90.979","0.005","90","","680.47","0.12","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,3-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C28 H16 Cl8 O4 -","4","1","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0479","0.0381","","","0.0892","0.0927","","","","","","1.127","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104975","3.815","0.0005","7.829","0.0011","17.895","0.003","89.091","0.005","85.728","0.005","81.115","0.005","526.6","0.13","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2,5-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C21 H12 Cl6 O3 -","3","1.5","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0631","0.0367","","","0.0754","0.0806","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104976","3.8094","0.0003","14.8887","0.0013","6.2014","0.0005","90","","91.849","0.004","90","","351.54","0.05","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","3,4-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C14 H8 Cl4 O2 -","2","1","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0262","0.024","","","0.0547","0.0553","","","","","","1.086","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104977","3.7785","0.0005","31.353","0.005","12.058","0.002","90","","91.546","0.006","90","","1428","0.4","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3,5-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C56 H32 Cl16 O8 -","8","2","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0911","0.0457","","","0.0877","0.0981","","","","","","1.02","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104978","6.5525","0.0003","6.8444","0.0003","9.5265","0.0002","71.798","0.002","85.988","0.002","89.219","0.002","404.86","0.03","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H4 S2 Tl2 -","- C3 H2 S Tl -","- C12 H8 S4 Tl4 -","4","2","HW5016","Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.","Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction","Acta Crystallographica Section B","2011","67","5","409","415","10.1107/S0108768111030692","powder diffraction","","0.698163","synchrotron","","","","","","","","","","1.218","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104979","6.67438","0.00008","6.84998","0.00008","9.82649","0.0001","72.513","0.002","84.79","0.002","88.659","0.003","426.725","0.01","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H4 Se2 Tl2 -","- C3 H2 Se Tl -","- C12 H8 Se4 Tl4 -","4","2","HW5016","Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.","Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction","Acta Crystallographica Section B","2011","67","5","409","415","10.1107/S0108768111030692","powder diffraction","","0.699855","synchrotron","","","","","","","","","","2.785","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104980","20.403","0.013","5.601","0.002","7.274","0.006","90","","108.48","0.08","90","","788.4","0.9","85","2","85","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","calcium bis(hydrogen methylphosphonate)","","","- C2 H8 Ca O6 P2 -","- C2 H8 Ca O6 P2 -","- C8 H32 Ca4 O24 P8 -","4","0.5","SO5049","Mermer, Adrian; Starynowicz, Przemysław","Charge-density distribution in hydrogen methylphosphonates of calcium and lithium","Acta Crystallographica Section B","2011","67","5","399","408","10.1107/S0108768111030515","","","0.7107","MoKα","","0.025","0.012","","","","0.013","","","","","","1.456","","","","has coordinates,has Fobs","192332","2020-10-21","18:00:00",""
"2104981","9.267","0.005","4.604","0.002","9.384","0.003","90","","96.12","0.04","90","","398.1","0.3","85","2","85","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium hydrogen methylphosphonate","","","- C H4 Li O3 P -","- C H4 Li O3 P -","- C4 H16 Li4 O12 P4 -","4","1","SO5049","Mermer, Adrian; Starynowicz, Przemysław","Charge-density distribution in hydrogen methylphosphonates of calcium and lithium","Acta Crystallographica Section B","2011","67","5","399","408","10.1107/S0108768111030515","","","0.7107","MoKα","","0.031","0.015","","","","0.015","","","","","","1.47","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104982","9.239","0.002","11.647","0.002","11.803","0.002","117.25","0.03","96.37","0.03","106.63","0.03","1037.3","0.6","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C46 H44 F10 O4 Ta2 -","- C46 H44 F10 O4 Ta2 -","- C46 H44 F10 O4 Ta2 -","1","0.5","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0782","0.0727","","0.189","","0.1824","","","1.022","","","1.049","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2104983","9.083","0.002","16.216","0.003","16.872","0.003","90","","99.76","0.03","90","","2449.1","0.9","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H46 N Ta -","- C24 H46 N Ta -","- C96 H184 N4 Ta4 -","4","1","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0695","0.0382","","","0.0568","0.0636","","","","","","1.029","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104984","8.341","0.002","26.389","0.005","15.145","0.003","90","","90","","90","","3333.6","1.2","150","2","150","2","","","","","","","","5","P b c m","-P 2c 2b","57","","","","- C34 H15 F20 O4 Ta -","- C34 H15 F20 O4 Ta -","- C136 H60 F80 O16 Ta4 -","4","0.5","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0813","0.0451","","","0.0888","0.1006","","","","","","1.013","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104985","12.793","0.002","15.242","0.002","25.708","0.003","90","","100.178","0.005","90","","4933.9","1.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C51 H38 F20 O6 Ta2 -","- C51 H38 F20 O6 Ta2 -","- C204 H152 F80 O24 Ta8 -","4","1","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0753","0.0625","","","0.0907","0.0936","","","","","","2.263","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104986","7.061","0.005","24.489","0.015","13.93","0.009","90","","103.481","0.008","90","","2342","3","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","LD 425","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C104 H112 N16 O24 -","8","2","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0768","0.0624","","","0.1447","0.1581","","","","","","1.131","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104987","8.9941","0.0005","11.2954","0.0006","14.3536","0.0009","90","","102.537","0.003","90","","1423.44","0.14","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","LD 489","","","- C15 H15 F3 N2 O2 -","- C15 H15 F3 N2 O2 -","- C60 H60 F12 N8 O8 -","4","1","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0758","0.0476","","","0.1131","0.1271","","","","","","1.039","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104988","12.1853","0.0005","12.2242","0.0004","10.6361","0.0003","90","","93.4529","0.0011","90","","1581.43","0.09","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","LD 473","","","- C17 H19 F3 N2 O -","- C17 H19 F3 N2 O -","- C68 H76 F12 N8 O4 -","4","1","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0977","0.0482","","","0.1038","0.123","","","","","","0.996","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104989","8.9378","0.0002","8.9378","0.0002","8.9378","0.0002","90","","90","","90","","713.99","0.03","297","2","297","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","ammonium hexafluoroaluminate","ammonium hexafluoroaluminate","","- Al F6 H12 N3 -","- Al F6.06 H11.84 N3 -","- Al4 F24.24 H47.36 N12 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0281","0.0277","","","0.0762","0.0768","","","","","","1.088","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104990","9.1144","0.0006","9.1144","0.0006","9.1144","0.0006","90","","90","","90","","757.15","0.09","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium oxopentafluorotitanate","ammonium oxopentafluorotitanate","","- F5 H12 N3 O Ti -","- F5.1 H11.84 N3 O1.02 Ti1.02 -","- F20.4 H47.36 N12 O4.08 Ti4.08 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.021","0.021","","","0.0625","0.0625","","","","","","1.161","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104991","8.9002","0.0001","8.9002","0.0001","8.9002","0.0001","90","","90","","90","","705.017","0.014","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","rubidium potassium oxopentafuorotitanate","rubidium potassium oxopentafuorotitanate","","- F5 K O Rb2 Ti -","- F4.92 K O0.96 Rb2 Ti -","- F19.68 K4 O3.84 Rb8 Ti4 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0311","0.0208","","","0.0726","0.073","","","","","","1.194","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104992","8.8879","0.0002","8.8879","0.0002","8.8879","0.0002","90","","90","","90","","702.1","0.03","218","2","218","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","rubidium potassium oxopentafuorotitanate","rubidium potassium oxopentafuorotitanate","","- F5 K O Rb2 Ti -","- F4.98 K O1.02 Rb2 Ti1.02 -","- F19.92 K4 O4.08 Rb8 Ti4.08 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0284","0.0229","","","0.061","0.061","","","","","","1.333","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104993","19.92","0.012","19.88","0.013","13.386","0.009","90","","90","","90","","5301","6","296","","296","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C5.38 H5.38 O24 Si12 -","- C5.397 H5.397 O24 Si12 -","- C43.176 H43.176 O192 Si96 -","8","1","DK5001","Kamiya, Natsumi; Iwama, Wataru; Kudo, Tomokazu; Nasuno, Tomomi; Fujiyama, Shinjiro; Nishi, Koji; Yokomori, Yoshinobu","Determining the structure of a benzene7.2-silicalite-1 zeolite using a single-crystal X-ray method","Acta Crystallographica Section B","2011","67","6","508","515","10.1107/S0108768111038560","","","0.71073","MoKα","","0.0568","0.0364","","","0.1193","0.1298","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104994","12.37","0.002","12.57","0.002","8.114","0.0001","90","","101.48","0.02","90","","1236.4","0.3","294","2","294","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0689","0.0492","","","0.1207","0.1313","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104995","12.303","0.002","12.543","0.002","8.049","0.001","90","","100.65","0.02","90","","1220.7","0.3","250","1","250","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0858","0.0443","","","0.1018","0.1192","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104996","31.013","0.005","12.56","0.002","56.246","0.007","90","","129.19","0.02","90","","16981","7","213","2","213","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C280 H1008 N56 Ni28 O532 -","28","","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.2123","0.0601","","","0.1622","0.1875","","","","","","1.175","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104997","30.632","0.003","12.594","0.001","55.955","0.005","90","","129.46","0.01","90","","16666","4","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C280 H1008 N56 Ni28 O532 -","28","","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1297","0.0469","","","0.1247","0.1538","","","","","","1.232","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104998","11.943","0.002","12.693","0.002","15.982","0.002","90","","101.56","0.02","90","","2373.6","0.6","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0627","0.038","","","0.0878","0.0978","","","","","","1.08","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2104999","11.955","0.002","12.692","0.002","15.988","0.002","90","","101.55","0.02","90","","2376.8","0.6","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0621","0.0377","","","0.0845","0.0937","","","","","","1.064","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105000","11.967","0.002","12.69","0.002","15.993","0.002","90","","101.55","0.02","90","","2379.5","0.6","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0651","0.0386","","","0.0887","0.0993","","","","","","1.069","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105001","11.981","0.002","12.688","0.002","15.999","0.002","90","","101.54","0.02","90","","2382.9","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0675","0.0393","","","0.0883","0.0992","","","","","","1.083","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105002","11.995","0.002","12.685","0.002","16.005","0.002","90","","101.52","0.02","90","","2386.2","0.6","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0668","0.0384","","","0.0873","0.0986","","","","","","1.041","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105003","12.008","0.002","12.681","0.002","16.01","0.002","90","","101.5","0.02","90","","2389","0.6","140","2","140","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.072","0.0405","","","0.0936","0.1058","","","","","","1.056","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105004","12.024","0.002","12.678","0.002","16.016","0.002","90","","101.47","0.02","90","","2392.7","0.6","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0734","0.0411","","","0.0938","0.1059","","","","","","1.058","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105005","12.041","0.002","12.673","0.002","16.022","0.002","90","","101.44","0.02","90","","2396.3","0.6","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0735","0.0399","","","0.0897","0.1017","","","","","","1.052","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105006","12.059","0.002","12.668","0.002","16.028","0.002","90","","101.4","0.02","90","","2400.2","0.6","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0784","0.042","","","0.0943","0.1075","","","","","","1.046","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105007","12.079","0.002","12.661","0.002","16.034","0.002","90","","101.36","0.02","90","","2404.1","0.6","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0815","0.0422","","","0.0966","0.1131","","","","","","1.028","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105008","12.1","0.002","12.652","0.002","16.04","0.002","90","","101.3","0.02","90","","2407.9","0.6","190","2","190","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0831","0.0419","","","0.0956","0.1111","","","","","","1.03","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105009","12.112","0.002","12.647","0.002","16.043","0.002","90","","101.27","0.02","90","","2410.1","0.6","195","2","195","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0837","0.0438","","","0.1019","0.1177","","","","","","1.025","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105010","12.124","0.002","12.641","0.002","16.047","0.002","90","","101.23","0.02","90","","2412.3","0.6","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.087","0.0446","","","0.1047","0.1215","","","","","","1.012","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105011","12.137","0.002","12.635","0.002","16.05","0.002","90","","101.19","0.02","90","","2414.5","0.7","205","2","205","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.089","0.045","","","0.105","0.1225","","","","","","0.997","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105012","12.297","0.001","12.539","0.001","8.047","0.001","90","","100.66","0.01","90","","1219.4","0.2","253","2","253","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.081","0.0521","","","0.1302","0.1457","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105013","12.319","0.001","12.54","0.001","8.062","0.001","90","","100.8","0.01","90","","1223.4","0.2","263","2","263","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1025","0.0561","","","0.1446","0.1676","","","","","","1.087","","","","has coordinates,has disorder,has Fobs","301802","2025-08-19","10:18:50",""
"2105014","12.295","0.001","12.542","0.001","8.046","0.001","90","","100.63","0.01","90","","1219.4","0.2","253","2","253","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0804","0.0521","","","0.1294","0.145","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105015","12.319","0.001","12.545","0.001","8.057","0.001","90","","100.76","0.01","90","","1223.3","0.2","263","2","263","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0834","0.0521","","","0.1309","0.1482","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105016","12.336","0.001","12.548","0.001","8.068","0.001","90","","100.9","0.01","90","","1226.3","0.2","273","2","273","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0906","0.0551","","","0.1466","0.1694","","","","","","1.081","","","","has coordinates,has disorder,has Fobs","301802","2025-08-19","10:18:50",""
"2105017","12.349","0.001","12.549","0.001","8.082","0.001","90","","101.05","0.01","90","","1229.2","0.2","280","2","280","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.109","0.0629","","","0.1702","0.1995","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","301802","2025-08-19","10:18:50",""
"2105018","12.35","0.001","12.554","0.001","8.093","0.001","90","","101.2","0.01","90","","1230.9","0.2","285","2","285","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1091","0.0681","","","0.1908","0.2219","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","301802","2025-08-19","10:18:50",""
"2105019","12.362","0.001","12.557","0.001","8.102","0.001","90","","101.36","0.01","90","","1233","0.2","290","2","290","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1675","0.0893","","","0.259","0.3137","","","","","","1.007","","","","has coordinates,has disorder,has Fobs","301802","2025-08-19","10:18:50",""
"2105020","12.37","0.002","12.57","0.002","8.114","0.001","90","","101.48","0.02","90","","1236.4","0.3","295","2","295","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O18.5 -","- C20 H72 N4 Ni2 O37 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0888","0.0575","","","0.1472","0.1633","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105021","12.379","0.002","12.558","0.002","8.12","0.001","90","","101.68","0.02","90","","1236.2","0.3","303","2","303","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O18.5 -","- C20 H72 N4 Ni2 O37 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0703","0.0501","","","0.133","0.1444","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105022","11.581","0.004","4.2812","0.0015","15.282","0.005","90","","104.938","0.006","90","","732.1","0.4","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diethyl oxalate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0967","0.0494","","","0.1005","0.121","","","","","","1.071","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105023","11.734","0.004","4.3096","0.0015","15.276","0.005","90","","105.525","0.006","90","","744.3","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diethyl oxalate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1098","0.0508","","","0.1022","0.1281","","","","","","1.061","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105024","3.9101","0.0019","11.907","0.005","6.221","0.003","90","","103.1","0.05","90","","282.1","0.2","323","","323","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1097","0.0515","","","0.1425","0.1621","","","","","","0.974","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105025","3.873","0.002","11.875","0.004","6.205","0.002","90","","103.37","0.04","90","","277.6","0.2","273","","273","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0924","0.0554","","","0.1423","0.1606","","","","","","1.034","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2105026","3.851","0.002","11.84","0.006","6.227","0.003","90","","104.31","0.05","90","","275.1","0.2","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0695","0.0557","","","0.145","0.1533","","","","","","1.089","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105027","3.8083","0.0015","11.742","0.004","6.1664","0.0018","90","","104.06","0.03","90","","267.48","0.16","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.063","0.0482","","","0.1178","0.1239","","","","","","1.129","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105028","3.7844","0.001","11.751","0.002","6.1753","0.0014","90","","104.59","0.02","90","","265.76","0.11","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0616","0.0484","","","0.1202","0.1257","","","","","","1.169","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105029","4.3575","0.0012","9.949","0.003","11.384","0.003","90","","92.483","0.005","90","","493.1","0.2","210","","210","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diisopropyl oxalate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0585","0.0395","","","0.0879","0.1006","","","","","","1.079","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105030","4.2679","0.0017","9.947","0.004","11.272","0.005","90","","92.444","0.007","90","","478.1","0.3","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diisopropyl oxalate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0648","0.0505","","","0.124","0.1327","","","","","","1.109","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105031","4.593","0.004","4.702","0.004","14.03","0.011","95.896","0.012","97.964","0.012","96.656","0.013","295.9","0.4","210","","210","","","","","","","","","3","P -1","-P 1","2","di-n-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1431","0.1148","","","0.2986","0.3195","","","","","","1.094","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105032","4.36","0.002","4.611","0.002","13.954","0.007","81.486","0.011","81.175","0.008","81.044","0.008","271.6","0.2","90","","90","","","","","","","","","3","P -1","-P 1","2","di-n-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1048","0.0954","","","0.2476","0.2515","","","","","","1.26","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105033","11.197","0.002","10.778","0.002","11.454","0.002","90","","119.23","0.03","90","","1206.3","0.5","250","","250","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.056","0.0476","","","0.1267","0.1333","","","","","","1.064","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105034","11.183","0.002","10.752","0.002","11.405","0.002","90","","118.95","0.03","90","","1200","0.5","225","","225","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0527","0.0459","","","0.1165","0.1222","","","","","","1.083","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105035","11.163","0.002","10.72","0.002","11.359","0.002","90","","118.75","0.03","90","","1191.7","0.5","200","","200","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0474","0.0412","","","0.1055","0.1107","","","","","","1.07","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2105036","11.138","0.002","10.686","0.002","11.324","0.002","90","","118.61","0.03","90","","1183.2","0.5","175","","175","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0438","0.0388","","","0.0966","0.1004","","","","","","1.1","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2105037","11.12","0.002","10.65","0.002","11.277","0.002","90","","118.35","0.03","90","","1175.3","0.5","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.042","0.0378","","","0.0962","0.0991","","","","","","1.054","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105038","11.1","0.002","10.635","0.002","11.243","0.002","90","","118.22","0.03","90","","1169.5","0.5","125","","125","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0406","0.0368","","","0.0936","0.0968","","","","","","1.075","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105039","16.317","0.008","4.461","0.002","9.254","0.004","90","","95.045","0.007","90","","671","0.5","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methyl ethyl oxalate","","","- C5 H8 O4 -","- C5 H8 O4 -","- C20 H32 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1357","0.1084","","","0.2318","0.246","","","","","","1.254","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105040","16.321","0.008","4.425","0.002","9.127","0.004","90","","95.092","0.008","90","","656.6","0.5","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methy lethyl oxalate","","","- C5 H8 O4 -","- C5 H8 O4 -","- C20 H32 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1208","0.093","","","0.2596","0.2795","","","","","","1.299","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105041","13.869","0.0004","13.869","0.0004","12.7189","0.0001","90","","90","","120","","2118.7","0.09","296","2","296","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 S -","- Ca H1.25 O4.625 S -","- Ca24 H30 O111 S24 -","24","4","SN5106","Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang","Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O","Acta Crystallographica Section B","2011","67","6","467","475","10.1107/S0108768111041759","","","0.71073","MoKα","","0.0608","0.0388","","","0.0955","0.1079","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105042","17.518","0.0008","6.9291","0.0001","12.0344","0.0002","90","","133.655","0.004","90","","1056.89","0.09","293","2","296","2","","","","","","","Synthetic","4","C 1 2 1","C 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca H O4.5 S -","- Ca12 H12 O54 S12 -","12","3","SN5106","Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang","Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O","Acta Crystallographica Section B","2011","67","6","467","475","10.1107/S0108768111041759","","","0.71073","MoKα","","0.0577","0.0424","","","0.0883","0.0956","","","","","","0.973","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2105043","11.827","0.002","7.875","0.002","23.504","0.005","90","","90","","90","","2189.1","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-hydroxy-2-phenyl-2,3-dihydro-isoindol-1-one","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.6","synchrotron","","0.032","0.024","","","","0.041","0.034","","","","","3.176","","","","has coordinates","301802","2025-08-19","10:18:50",""
"2105044","13.659","0.003","6.256","0.001","12.862","0.003","90","","107","0.03","90","","1051","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-hydroxy-6-phenyl-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.5","synchrotron","","0.021","0.019","","","","0.034","0.022","","","","","2.4","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105045","7.875","0.002","9.892","0.002","18.843","0.004","90","","90","","90","","1467.9","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3S)-3-hydroxy-2,3-diphenyl-2,3-dihydro-pyrrolo[3,4-c]pyridine-1-one","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.6","synchrotron","","0.019","0.018","","","","0.033","0.039","","","","","2.529","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105046","5.351","0.0006","26.669","0.003","5.4914","0.0006","90","","90","","90","","783.65","0.15","298","","298","","","","","","","","","5","A m m a","-A 2a 2a","63","","","","- Ca4 Fe2 Mn0.5 O9 Ti0.5 -","- Ca4 Fe2.498 O9 Ti0.502 -","- Ca16 Fe9.992 O36 Ti2.008 -","4","0.25","SN5108","Krüger, H.; Stöber, S.; Welberry, T. R.; Withers, R. L.; Fitz Gerald, J. D.","Stacking faults and superstructures in a layered brownmillerite","Acta Crystallographica Section B","2011","67","6","476","485","10.1107/S0108768111042005","","","0.71073","MoKα","","0.0253","0.0231","","","0.033","0.0336","","","","","","2.61","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105047","7.0689","0.0002","8.5538","0.0002","13.0736","0.0003","90.4259","0.0009","105.118","0.0009","102.425","0.001","743.58","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H15 N5 O8 -","- C12 H15 N5 O8 -","- C24 H30 N10 O16 -","2","1","SO5054","Şerb, Mihaela-Diana; Wang, Ruimin; Meven, Martin; Englert, Ulli","The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of <i>N</i>,<i>N</i>-dimethylbiguanidinium bis(hydrogensquarate)","Acta Crystallographica Section B","2011","67","6","552","559","10.1107/S0108768111043138","","","0.71073","MoKα","","0.0824","0.0499","","","0.1004","0.1055","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105048","6.503","0.001","6.418","0.001","16.416","0.003","90","","92.087","0.004","90","","684.7","0.2","290","2","290","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H10 N2 O2 -","- C6 H10 N2 O2 -","- C24 H40 N8 O8 -","4","1","ZB5018","Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan","Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations","Acta Crystallographica Section B","2011","67","6","499","507","10.1107/S0108768111045113","","","1.54178","CuKα","","0.0358","0.0345","","","0.0977","0.0989","","","","","","1.062","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:50",""
"2105340","17.2889","0.0008","17.2889","0.0008","8.3622","0.001","90","","90","","120","","2164.6","0.3","293","","293","","","","","","","","","6","X3(00\g)0","","","","","","- Al4 Ca0.03 K0.54 Na3.24 O16 Si4 -","","","6","","CK5042","Friese, Karen; Grzechnik, Andrzej; Petříček, Vaclav; Schönleber, Andreas; van Smaalen, Sander; Morgenroth, Wolfgang","Modulated structure of nepheline","Acta Crystallographica Section B","2011","67","1","18","29","10.1107/S0108768110050822","","","0.4","synchrotron","","0.0762","0.038","","","0.0479","0.051","","","","","","1.73","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2310026","7.241","","12.648","","9.216","","90","","90","","90","","844.04","","","","196","","","","","","","","","3","Pmcn(00\g)ss0","","","","","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","","BP5035","Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; van Smaalen, Sander","Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb~2~ZnCl~4~","Acta Crystallographica Section B","2011","67","3","205","217","10.1107/S0108768111013814","","","0.5","X-ray","","0.103","0.103","","","0.1429","0.1429","","","","","","6.51","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310027","7.241","","12.648","","9.216","","90","","90","","90","","844.04","","","","196","","","","","","","","","3","Pmcn(00\g)ss0","","","","","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","","BP5035","Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; van Smaalen, Sander","Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb~2~ZnCl~4~","Acta Crystallographica Section B","2011","67","3","205","217","10.1107/S0108768111013814","","","0.5","X-ray","","0.0563","0.0563","","","0.0705","0.0705","","","","","","3.28","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310028","4.3134","","4.3134","","5.8658","","90","","90","","120","","94.514","","831","","831","","","","","","","","","2","R-3m(00\g)","","","","","","- Sb8 Te3 -","- Sb2.172 Te0.828 -","- Sb2.172 Te0.828 -","1","","SO5052","Kifune, Kouichi; Fujita, Tomoko; Kubota, Yoshiki; Yamada, Noboru; Matsunaga, Toshiyuki","Crystallization of the chalcogenide compound Sb~8~Te~3~","Acta Crystallographica Section B","2011","67","5","381","385","10.1107/S0108768111033738","powder diffraction","","0.4209","synchrotron","","0.0621","0.056","","","0.0257","0.026","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""