# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-27T23:34:45+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials') AND volume = 77 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
"2022874","10.2847","0.0009","8.9809","0.0001","11.21","0.0004","90","","114.598","0.007","90","","941.46","0.1","296","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0373","0.0317","","","0.0835","0.0898","","","","","","0.986","","","","has coordinates,has Fobs","286863","2023-10-10","02:15:27",""
"2022875","10.1323","0.0013","8.88899","0.00015","11.0453","0.0004","90","","114.957","0.009","90","","901.91","0.14","296","2","296","2","430000","","430000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0355","0.0334","","","0.0985","0.1","","","","","","1.04","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:33",""
"2022876","9.997","0.003","8.8025","0.0003","10.9003","0.0008","90","","115.28","0.02","90","","867.3","0.3","296","2","296","2","910000","","910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0379","0.0355","","","0.1048","0.1067","","","","","","1.108","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:35",""
"2022877","9.934","0.002","8.7538","0.0002","10.8339","0.0006","90","","115.517","0.014","90","","850.2","0.2","296","2","296","2","1150000","","1150000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0331","0.0314","","","0.0856","0.0872","","","","","","1.008","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:44",""
"2022878","9.842","0.003","8.7061","0.0003","10.7364","0.001","90","","115.68","0.02","90","","829.1","0.3","296","2","296","2","1650000","","1650000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0536","0.0519","","","0.1696","0.1713","","","","","","1.158","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:47",""
"2022879","9.788","0.002","8.6889","0.0003","10.66","0.0007","90","","115.607","0.017","90","","817.6","0.2","296","2","296","2","1970000","","1970000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0246","0.0233","","","0.0704","0.0714","","","","","","1.047","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:57",""
"2022880","9.7195","0.0012","8.6486","0.0002","10.59","0.0004","90","","115.709","0.009","90","","802.07","0.12","296","2","296","2","2320000","","2320000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0207","0.0194","","","0.0585","0.0594","","","","","","1.127","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:59",""
"2022881","9.637","0.0013","8.6017","0.0002","10.4967","0.0004","90","","115.788","0.009","90","","783.46","0.13","296","2","296","2","2740000","","2740000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0241","0.0233","","","0.0603","0.0609","","","","","","1.056","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:09",""
"2022882","9.6171","0.0013","8.5889","0.0002","10.4726","0.0004","90","","115.81","0.01","90","","778.75","0.13","296","2","296","2","3050000","","3050000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0303","0.0295","","","0.0816","0.0824","","","","","","1.126","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:20",""
"2022883","9.5973","0.0015","8.5648","0.0002","10.4284","0.0004","90","","115.854","0.011","90","","771.4","0.14","296","2","296","2","3330000","","3330000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0371","0.036","","","0.1007","0.1012","","","","","","1.101","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022884","9.4705","0.0013","8.5022","0.0002","10.2962","0.0004","90","","115.934","0.01","90","","745.56","0.12","296","2","296","2","4190000","","4190000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0223","0.0217","","","0.0607","0.0611","","","","","","1.099","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022885","9.4109","0.0011","8.4696","0.0001","10.2258","0.0003","90","","115.972","0.009","90","","732.75","0.1","296","2","296","2","4710000","","4710000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0343","0.0338","","","0.1318","0.1323","","","","","","1.284","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022886","9.3544","0.0014","8.4389","0.0002","10.1587","0.0004","90","","115.998","0.011","90","","720.79","0.13","296","2","296","2","5420000","","5420000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0227","0.022","","","0.067","0.0677","","","","","","1.045","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022887","9.2978","0.0012","8.4056","0.0002","10.0857","0.0004","90","","116.015","0.009","90","","708.37","0.11","296","2","296","2","5910000","","5910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0197","0.0191","","","0.0479","0.0485","","","","","","1.012","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022888","13.70079","0.00019","7.16238","0.0001","25.8688","0.0004","90","","90","","90","","2538.51","0.06","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone form IV","","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C112 H144 N16 O32 -","16","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0519","0.0415","","","0.1098","0.1167","","","","","","1.055","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:31",""
"2022889","22.55","0.004","22.55","0.004","6.8267","0.0001","90","","90","","90","","3471.4","0.9","100","2","100","2","","","","","","","","4","P 42/n :2","-P 4bc","86","","","","- C19 H21 N O6 -","- C19 H21 N O6 -","- C152 H168 N8 O48 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0839","0.0576","","","0.1209","0.131","","","","","","1.087","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:34",""
"2022890","6.9488","0.0017","9.982","0.002","20.881","0.005","90","","90.927","0.007","90","","1448.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Deferiprone-Catechol (2:3) cocrystal","","- C32 H36 N2 O10 -","- C32 H36 N2 O10 -","- C64 H72 N4 O20 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0639","0.0616","","","0.1666","0.1679","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","286864","2023-10-10","02:19:36",""
"2022891","9.4231","0.0001","10.3938","0.0001","24.7171","0.0003","90","","90","","90","","2420.84","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone-Catechol (1:1)","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C104 H120 N8 O32 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0623","0.0442","","","0.0984","0.1069","","","","","","1.035","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:39",""
"2022892","12.867","0.003","9.55","0.002","10.487","0.002","90","","110.761","0.007","90","","1205","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Deferiprone-Catechol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1106","0.0863","","","0.194","0.2032","","","","","","1.25","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:49",""
"2022893","6.83171","0.00009","7.09634","0.0001","10.01294","0.00014","72.4243","0.0004","85.7351","0.0004","73.9285","0.0004","444.659","0.011","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H12 N O3 -","- C10 H12 N O3 -","- C20 H24 N2 O6 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0395","0.0364","","","0.1001","0.1023","","","","","","1.048","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:52",""
"2022894","11.71471","0.00015","7.32566","0.0001","22.0867","0.0003","90","","100.608","0.0007","90","","1863.04","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","bis(Deferiprone) Resorcinol (2:1)","","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0855","0.054","","","0.1161","0.1316","","","","","","1.021","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:55",""
"2022895","7.13393","0.00008","18.2199","0.0002","9.1517","0.0001","90","","95.4213","0.0004","90","","1184.21","0.02","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Deferiprone - Resorcinol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0375","0.0351","","","0.1029","0.1053","","","","","","1.089","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022896","6.9983","0.0002","18.4416","0.0006","28.896","0.0008","90","","90","","90","","3729.31","0.19","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Bis(Deferiprone) phloroglucinol (2:1)","","","- C20 H24 N2 O7 -","- C20 H24 N2 O7 -","- C160 H192 N16 O56 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1045","0.0565","","","0.0998","0.115","","","","","","1.041","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022897","7.9892","0.0019","10.197","0.003","12.876","0.004","91.088","0.008","93.874","0.007","90.209","0.007","1046.4","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Deferiprone Phloroglucinol hydrate (2:1:2)","","","- C20 H28 N2 O9 -","- C20 H28 N2 O9 -","- C40 H56 N4 O18 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.086","0.0841","","","0.2036","0.2045","","","","","","1.246","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022898","28.0626","0.0004","9.2719","0.0001","14.6075","0.0002","90","","107.081","0.0005","90","","3633.13","0.08","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Deferiprone-bis(Pyrogallol) (1:2)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0379","0.035","","","0.0936","0.0967","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022899","14.592","0.002","9.3121","0.0011","26.795","0.004","90","","90","","90","","3641","0.9","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","Deferiprone-Pyrogallol (2:4)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1648","0.073","","","0.1301","0.1557","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022900","6.639","0.002","8.3489","0.0002","6.4786","0.0002","90.77","0.002","101.94","0.01","86.747","0.008","350.76","0.11","293","1","293","1","101","","101","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0511","0.0497","","","0.0671","0.0675","","","","4.21","4.21","4.1","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:40",""
"2022901","6.55","0.002","8.2005","0.0002","6.4337","0.0002","90.367","0.003","102.63","0.01","86.784","0.009","336.68","0.1","293","","293","1","1310000","","1310000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0541","0.0519","","","0.067","0.0675","","","","4.14","4.14","3.99","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:43",""
"2022902","6.478","0.003","8.0733","0.0002","6.3923","0.0002","89.972","0.003","103.3","0.01","86.857","0.009","324.82","0.15","293","","293","1","2950000","","2950000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0508","0.0483","","","0.062","0.0626","","","","3.48","3.48","3.35","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:46",""
"2022903","6.465","0.003","8.059","0.003","6.388","0.003","89.922","0.003","103.38","0.01","86.859","0.01","323.3","0.2","293","","293","1","3140000","","3140000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0493","0.0465","","","0.062","0.0627","","","","3.63","3.63","3.48","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:56",""
"2022904","6.124","0.003","7.6014","0.0003","6.8051","0.0003","97.548","0.004","107.416","0.015","100.462","0.012","291.36","0.15","293","1","293","1","3750000","","3750000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0464","0.0445","","","0.06","0.0604","","","","3.33","3.33","3.21","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:01",""
"2022905","6.095","0.003","7.559","0.0002","6.7696","0.0002","97.576","0.003","107.579","0.014","100.34","0.011","286.68","0.14","293","1","293","1","5100000","","5100000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0531","0.0514","","","0.0648","0.0651","","","","3.61","3.61","3.49","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:05",""
"2022906","6.071","0.003","7.5224","0.0002","6.7393","0.0002","97.606","0.003","107.703","0.014","100.254","0.012","282.75","0.14","293","1","293","1","6370000","","6370000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0405","0.0387","","","0.0516","0.0522","","","","3","3","2.92","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:10",""
"2022907","6.05","0.003","7.4908","0.0002","6.7136","0.0003","97.629","0.003","107.773","0.014","100.211","0.011","279.42","0.14","293","1","293","1","7380000","","7380000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0459","0.0434","","","0.0556","0.0562","","","","3.43","3.43","3.32","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:15",""
"2108735","15.467","0.003","8.9627","0.0014","9.1186","0.0015","90","","124.144","0.0015","90","","1046.2","0.3","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag3.06 O12 P3 Sc2 -","- Ag3.06 O12 P3 Sc2 -","- Ag12.24 O48 P12 Sc8 -","4","0.5","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0361","0.0348","","","0.0866","0.0871","","","","","","1.223","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108736","15.5374","0.0002","8.9703","0.0001","22.5718","0.0003","90","","89.9984","0.0004","90","","3145.95","0.07","200","1","200","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag3.03 O12 P2 Sc2 -","- Ag3.0342 O12 P3 Sc2 -","- Ag36.4104 O144 P36 Sc24 -","12","1.5","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0874","0.0316","","","0.0798","0.1073","","","","","","1.04","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108737","8.9756","0.0004","8.9756","0.0004","22.6248","0.001","90","","90","","120","","1578.49","0.12","295","1","295","1","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- Ag3.05 O12 P3 Sc2 -","- Ag3.0468 O12 P3 Sc2 -","- Ag18.2808 O72 P18 Sc12 -","6","0.166667","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0189","0.0179","","","0.0432","0.0441","","","","","","1.114","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108738","8.9671","0.0008","8.9671","0.0008","22.7622","0.0019","90","","90","","120","","1585.1","0.2","520","1","520","1","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- Ag3.02 O12 P3 Sc2 -","- Ag3.0198 O12 P3 Sc2 -","- Ag18.1188 O72 P18 Sc12 -","6","0.166667","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0523","0.0333","","","0.0654","0.0709","","","","","","1.071","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108739","4.6455","0.0003","15.9427","0.0008","10.1908","0.0006","90","","95.846","0.004","90","","750.82","0.08","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","- C36 H20 Cl4 O4 S4 -","2","0.5","","Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.","Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)","Acta Crystallographica Section B","2021","77","1","23","30","10.1107/S2052520620014869","","","0.71073","MoKα","","0.0874","0.0629","","","0.1821","0.2008","","","","","","1.076","","","","has coordinates,has Fobs","261795","2021-02-05","14:52:03",""
"2108740","3.8612","0.0002","8.8249","0.0003","11.2319","0.0005","94.972","0.003","92.244","0.003","90.968","0.003","380.91","0.03","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","1","0.5","","Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.","Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)","Acta Crystallographica Section B","2021","77","1","23","30","10.1107/S2052520620014869","","","1.54178","CuKα","","0.0367","0.0314","","","0.0783","0.0834","","","","","","0.719","","","","has coordinates,has Fobs","261795","2021-02-05","14:52:03",""
"2108741","5.2419","0.0002","15.0825","0.0005","18.4638","0.0006","103.874","0.002","93.756","0.002","97.404","0.002","1398.3","0.09","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H27 F3 N4 O3 -","- C32 H27 F3 N4 O3 -","- C64 H54 F6 N8 O6 -","2","1","","Schneider-Rauber, Gabriela; Arhangelskis, Mihails; Bond, Andrew D.; Ho, Raimundo; Nere, Nandkishor; Bordawekar, Shailendra; Sheikh, Ahmad Y.; Jones, William","Polymorphism and surface diversity arising from stress-induced transformations ‒ the case of multicomponent forms of carbamazepine","Acta Crystallographica Section B","2021","77","1","54","67","10.1107/S2052520620015437","","","0.71073","MoKα","","0.1215","0.0818","","","0.2086","0.2407","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","261793","2021-02-05","14:51:48",""
"2108742","6.905","0.0013","8.394","0.0013","9.339","0.0006","117.56","0.012","102.07","0.02","89.39","0.015","466.94","0.14","14","2","14","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","LO5078","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0623","0.0516","","","0.1175","0.1232","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:22",""
"2108743","6.999","0.001","8.378","0.002","9.249","0.002","116.22","0.03","101.88","0.03","91.18","0.03","472.3","0.2","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0408","0.0314","","","0.0721","0.0752","","","","","","1.271","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:34",""
"2108744","6.98","0.001","8.4","0.002","9.23","0.002","116.4","0.03","101.57","0.03","91.09","0.03","471.3","0.2","295","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0731","0.0376","","","0.0664","0.0768","","","","","","0.954","","","","has coordinates,has Fobs","261797","2021-02-05","14:52:47",""
"2108745","7.295","0.001","8.28","0.002","9.249","0.002","115.79","0.03","103.12","0.03","91.91","0.03","484.3","0.2","330","2","330","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0849","0.0498","","","0.1048","0.1162","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:50",""
"2108746","19.27","0.003","10.993","0.002","23.917","0.003","90","","107.517","0.011","90","","4831.5","1.3","298","","298","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Ammonium tris(2,2'-bipyridine)cobaltate(II) octamolybdate tetrahydrate","","- C30 H36 Co Mo8 N7 O30 -","- C30 H36 Co Mo8 N7 O30 -","- C120 H144 Co4 Mo32 N28 O120 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.0427","0.0283","","","0.065","0.0703","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","261798","2021-02-05","14:53:04",""
"2108747","11.151","0.004","21.972","0.006","37.57","0.003","90","","97.218","0.016","90","","9132","4","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis[tris(2,2'-bipyridine)cobaltate(II)] sesqui(octamolydate) dodecahydrate","","- C60 H72 Co2 Mo12 N12 O51 -","- C60 H48 Co2 Mo12 N12 O39 -","- C240 H192 Co8 Mo48 N48 O156 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.155","0.0666","","","0.1245","0.1584","","","","","","0.955","","","","has coordinates,has Fobs","261798","2021-02-05","14:53:07",""
"2108748","10.053","0.003","16.408","0.005","15.749","0.004","90","","100.06","0.02","90","","2557.9","1.3","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(2,2'-bipyridine)hemi(octamolybdate)cobaltate(II)","","- C20 H16 Co Mo4 N4 O13 -","- C20 H16 Co Mo4 N4 O13 -","- C80 H64 Co4 Mo16 N16 O52 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.0641","0.0488","","","0.1349","0.1469","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","261798","2021-02-05","14:53:07",""
"2108749","4.41084","0.00004","4.41084","0.00004","9.06779","0.00017","90","","90","","90","","176.418","0.004","298","","298","","","","","","","","Synthesis","4","P -4 21 m","P -4 2ab","113","Sodium ethoxylate; sodium ethanolate","Sodium ethoxide","","- C2 H5 Na O -","- C2 H5 Na O -","- C4 H10 Na2 O2 -","2","0.25","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.58848","1.58217","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:29",""
"2108750","11.622","0.006","5.1926","0.0009","17.682","0.006","90","","104.08","0.03","90","","1035","0.7","238","2","238","2","","","101.3","","","","synthesis","4","P 1 21/n 1","-P 2yn","14","sodium ethanolate ethanol disolvate","sodium ethoxide ethanol disolvate","","- C6 H17 Na O3 -","- C6 H17 Na O3 -","- C24 H68 Na4 O12 -","4","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1691","0.0842","","","0.2178","0.2709","","","","","","0.98","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108751","4.38439","0.00005","4.38439","0.00005","12.1431","0.0003","90","","90","","90","","233.425","0.007","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium propoxide, Sodium propanolate","sodium 1-propoxide","","- C3 H7 Na O -","- C3 H7 Na O -","- C6 H14 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","1.647","1.622","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108752","4.43232","0.00009","4.43232","0.00009","14.0143","0.0008","90","","90","","90","","275.317","0.018","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium butoxide, sodium n-butanolate","sodium 1-butoxide","","- C4 H9 Na O -","- C4 H9 Na O -","- C8 H18 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.34","1.962","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108753","4.4084","0.0002","4.4084","0.0002","16.9376","0.0012","90","","90","","90","","329.17","0.03","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium amyloxide, sodium amylate","sodium 2-methyl-2-butoxide","","- C5 H11 Na O -","- C5 H11 Na O -","- C10 H22 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","1.608","1.961","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108754","21.2073","0.0018","17.1307","0.0013","17.825","0.002","90","","123.871","0.005","90","","5376.8","0.9","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","sodium iso-propoxide iso-pentanol pentasolvate","sodium iso-propoxide iso-pentanol pentasolvate","","- C18 H47 Na O6 -","- C18 H47 Na O6 -","- C144 H376 Na8 O48 -","8","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1569","0.1215","","","0.3399","0.3669","","","","","","1.163","","","","has coordinates,has disorder,has Fobs","261216","2021-01-26","05:40:30",""
"2108755","23.745","0.005","5.075","0.0011","24.174","0.005","90","","111.589","0.01","90","","2708.7","1","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","sodium propoxide propanol disolvate, sodium n-propanolate n-propanol disolvate","sodium n-propoxide n-propanol disolvate","","- C9 H23 Na O3 -","- C9 H23 Na O3 -","- C72 H184 Na8 O24 -","8","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1246","0.0954","","","0.2682","0.2984","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","261216","2021-01-26","05:40:30",""
"2108756","10.126","0.0008","6.0299","0.0005","20.6944","0.0018","90","","104.16","","90","","1225.18","0.18","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","sodium tert-amyloxide tert-amylol solvate","sodium 2-methyl-2-butoxide 2-methyl-2-butanol solvate","","- C10 H23 Na O2 -","- C10 H23 Na O2 -","- C40 H92 Na4 O8 -","4","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.0911","0.0574","","","0.147","0.1613","","","","","","1.008","","","","has coordinates","261216","2021-01-26","05:40:30",""
"2108757","8.6896","0.0001","10.891","0.0001","9.596","0.0001","90","","90.075","0.001","90","","908.15","0.016","99.98","0.1","99.98","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0346","0.0342","","","0.0844","0.0846","","","","","","1.085","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:10",""
"2108758","8.2707","0.0002","8.9022","0.0002","8.9217","0.0002","90","","90","","90","","656.88","0.03","122.98","0.1","122.98","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Xylitol","(2<i>R</i>,3<i>R</i>,4<i>S</i>)-Pentane-1,2,3,4,5-pentol","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0283","0.0281","","","0.0763","0.0768","","","","","","1.092","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:10",""
"2108759","13.17921","0.00017","13.20059","0.00019","6.21502","0.00011","90","","90","","90","","1081.25","0.03","123","0.1","123","0.1","","","","","","","","4","I b a m","-I 2 2c","72","Methyluracil","1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0347","0.0336","","","0.102","0.1042","","","","","","1.095","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:13",""
"2108760","13.1643","0.0001","13.184","0.0002","6.2067","0.0002","90","","90","","90","","1077.22","0.04","123","","123","","","","","","","","","4","I b a m","-I 2 2c","72","Methyluracil","1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","0.71073","MoKα","","0.0582","0.0444","","","0.1212","0.1294","","","","","","1.071","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:14",""
"2108761","8.6809","0.0006","10.8826","0.0007","9.6214","0.0008","90","","90.15","0.009","90","","908.94","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","","","neutron","","0.0953","0.0953","","","0.22","0.22","","","","","","1.563","","","","has coordinates","261217","2021-01-26","05:42:14",""
"2108762","12.5887","0.0007","6.9","0.0002","18.2523","0.0007","90","","107.227","0.005","90","","1514.31","0.12","100","0.11","100","","","","","","","","","3","C 1 2 1","C 2y","5","myo-inositol-2,3-D-camphor ketal","","","- C16 H26 O6 -","- C16 H26 O6 -","- C64 H104 O24 -","4","1","DQ5049","Savic, Viktor; Eder, Felix; Göb, Christian; Mihovilovic, Marko D.; Stanetty, Christian; Stöger, Berthold","The role of hydrogen bonding in the incommensurate modulation of <i>myo</i>-inositol camphor ketal","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620015929","","x-ray","1.54184","CuKα","","0.0535","0.0444","","","0.1383","0.1429","","","","2.56","2.56","2.09","","","","has coordinates","261218","2021-01-26","05:43:17",""
"2108763","12.8511","0.0002","12.8511","0.0002","12.8511","0.0002","90","","90","","90","","2122.37","0.06","2.5","0.5","2.5","0.5","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La3 Li6.072 O12 Ta1.12 Zr0.88 -","- La24 Li48.576 O96 Ta8.96 Zr7.04 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0396","0.0225","","","0.0341","0.0375","","","","","","0.975","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108764","12.8592","0.0002","12.8592","0.0002","12.8592","0.0002","90","","90","","90","","2126.38","0.06","200","1","200","1","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La2.961 Li6.072 O12 Ta1.102 Zr0.898 -","- La23.688 Li48.576 O96 Ta8.816 Zr7.184 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0657","0.0271","","","0.0328","0.0413","","","","","","0.974","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108765","12.8775","0.0002","12.8775","0.0002","12.8775","0.0002","90","","90","","90","","2135.48","0.06","300","1","300","1","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La3.003 Li6.0726 O12 Ta1.088 Zr0.912 -","- La24.024 Li48.5808 O96 Ta8.704 Zr7.296 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0642","0.0259","","","0.0282","0.0328","","","","","","1.01","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108766","12.9051","0.0002","12.9051","0.0002","12.9051","0.0002","90","","90","","90","","2149.24","0.06","400","2","400","2","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La2.982 Li6.0732 O12 Ta1.092 Zr0.908 -","- La23.856 Li48.5856 O96 Ta8.736 Zr7.264 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.1174","0.0464","","","0.0479","0.0653","","","","","","1.352","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108767","21.221","0.0006","10.308","0.0003","19.4134","0.0005","90","","129.087","0.001","90","","3296.17","0.17","170","","170","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H6 N6 O12 -","- C14 H6 N6 O12 -","- C112 H48 N48 O96 -","8","1","","Liu, Yunzhang; Chen, Lizhen; Wang, Jianlong; Chen, Jun; Wang, Jingqi; Pan, Hongxia","The crystal structure and thermal decomposition kinetics of <i>cis</i>-hexanitrostilbene","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620015371","","","0.71073","MoKα","","0.0567","0.0426","","","0.1043","0.1154","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","261293","2021-01-28","05:58:48",""
"2108768","9.9403","0.0003","11.5796","0.0003","16.0806","0.0005","90","","101.178","0.001","90","","1815.84","0.09","173","2","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)]","","- C34 H32 N8 Ni2 O8 S2 -","- C34 H32 N8 Ni2 O8 S2 -","- C68 H64 N16 Ni4 O16 S4 -","2","0.5","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","0.71073","MoKα","","0.0852","0.0664","","","0.1562","0.1706","","","","","","1.049","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108769","11.6387","0.0004","10.0171","0.0004","14.794","0.0006","90","","96.348","0.002","90","","1714.2","0.11","173","2","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[azidonickel(II)]","","- C32 H32 N12 Ni2 O8 -","- C32 H32 N12 Ni2 O8 -","- C64 H64 N24 Ni4 O16 -","2","0.5","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","1.54178","CuKα","","0.0679","0.057","","","0.1587","0.1752","","","","","","1.074","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108770","9.5255","0.0011","17.0181","0.0016","11.2611","0.0011","90","","93.25","0.01","90","","1822.6","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[{2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}nickel(II)]-μ-dicyanamidato]","","- C18 H16 N6 Ni O4 -","- C18 H16 N6 Ni O4 -","- C72 H64 N24 Ni4 O16 -","4","1","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","0.71073","MoKα","","0.1275","0.077","","","0.1517","0.1789","","","","","","1.03","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108771","6.7703","0.0004","11.8624","0.0005","6.7705","0.0004","90","","108.512","0.006","90","","515.62","0.05","293","","293","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- Cu2 Ge Se3 -","- Cu2 Ge Se3 -","- Cu8 Ge4 Se12 -","4","1","","Dugarte-Dugarte, Analio; Ramírez Pineda, Nahum; Nieves, Luis; Henao, José Antonio; Díaz de Delgado, Graciela; Delgado, José Miguel","The crystal structure of Cu~2~GeSe~3~ and the structure-types of the I~2~-IV-VI~3~ family of semiconducting compounds","Acta Crystallographica Section B","2021","77","1","158","167","10.1107/S2052520620016571","","x-ray","0.71075","MoKα","","0.0311","0.027","","","0.0741","0.077","","","","","","1.163","","","","has coordinates,has Fobs","261796","2021-02-05","14:52:10",""
"2108772","8.2993","0.0003","8.9697","0.0004","8.9693","0.0004","90","","90","","90","","667.69","0.05","286","0.1","286","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","UM5047","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","x-ray","0.71073","MoKα","","0.0369","0.0328","","","0.0754","0.0788","","","","","","1.064","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108773","8.2694","0.0003","8.9403","0.0012","8.8438","0.0009","90","","90","","90","","653.83","0.11","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0282","0.0241","","","0.0538","0.0566","","","","","","1.122","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108774","8.2305","0.0002","8.8992","0.0011","8.7624","0.0008","90","","90","","90","","641.8","0.1","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0263","0.0236","","","0.0575","0.0596","","","","","","1.127","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108775","8.2213","0.0004","8.883","0.002","8.7242","0.0017","90","","90","","90","","637.13","0.19","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0235","0.0227","","","0.0509","0.0515","","","","","","1.209","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108776","8.204","0.002","8.854","0.002","8.6809","0.0007","90","","90","","90","","630.6","0.2","296","0.5","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0512","0.0339","","","0.0681","0.0765","","","","","","1.087","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108777","8.154","0.0005","8.7964","0.0016","8.561","0.0019","90","","90","","90","","614.04","0.18","296","0.6","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0568","0.0395","","","0.0583","0.0634","","","","","","1.09","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108778","8.105","0.009","8.752","0.006","8.462","0.002","90","","90","","90","","600.3","0.8","296","0.1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.1025","0.0544","","","0.1187","0.1382","","","","","","1.036","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108779","8.0845","0.0008","8.67","0.02","8.3725","0.0011","90","","90","","90","","586.9","1.4","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0811","0.0409","","","0.0726","0.0879","","","","","","1.215","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108780","8.0696","0.0015","8.65","0.05","8.309","0.002","90","","90","","90","","580","3","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0965","0.052","","","0.1061","0.1243","","","","","","1.164","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108781","8.0108","0.0004","8.627","0.0005","8.263","0.008","90","","90","","90","","571","0.6","293","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0446","0.0259","","","0.0411","0.0464","","","","","","1.055","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108782","7.9846","0.0014","8.6043","0.0011","8.179","0.012","90","","90","","90","","561.9","0.8","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.1268","0.0547","","","0.0696","0.0827","","","","","","1.014","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108783","7.2924","0.0005","7.445","0.0005","8.0936","0.0006","97.966","0.007","103.385","0.007","115.659","0.005","370.76","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Diaquabis(1-methyl-4-oxidopyridinium-3-carboxylato)zinc(II)","","- C14 H16 N2 O8 Zn -","- C14 H16 N2 O8 Zn -","- C14 H16 N2 O8 Zn -","1","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","1.54187","CuKα","","0.0292","0.0286","","","0.0747","0.0751","","","","","","1.164","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:09",""
"2108784","8.2959","0.0003","10.1989","0.0004","10.3466","0.0004","70.187","0.005","82.585","0.006","79.659","0.006","808.01","0.06","138","2","138","2","","","","","","","","5","P -1","-P 1","2","","Aquabis(1,6-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II)","","- C16 H18 N2 O7 Zn -","- C16 H18 N2 O7 Zn -","- C32 H36 N4 O14 Zn2 -","2","1","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","1.54187","CuKα","","0.0364","0.0343","","","0.0863","0.0876","","","","","","1.073","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108785","10.8962","0.0004","10.3334","0.0003","16.6916","0.0007","90","","108.435","0.001","90","","1782.94","0.11","103","2","103","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Aquabis(1,5-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) dihydrate","","- C16 H22 N2 O9 Zn -","- C16 H22 N2 O9 Zn -","- C64 H88 N8 O36 Zn4 -","4","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","0.71073","MoKα","","0.0284","0.028","","","0.0743","0.0746","","","","","","1.186","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108786","7.9237","0.0005","8.574","0.0005","12.3954","0.0008","84.248","0.002","74.706","0.002","85.908","0.002","807.32","0.09","103","2","103","2","","","","","","","","5","P -1","-P 1","2","","Bis(μ-1-methyl-3-oxidopyridinium-4-carboxylato)bis[aqua(1-methyl-3-oxidopyridinium-4-carboxylato)zinc(II)] tetrahydrate'","","- C28 H36 N4 O18 Zn2 -","- C28 H36 N4 O18 Zn2 -","- C28 H36 N4 O18 Zn2 -","1","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","0.71073","MoKα","","0.0261","0.0244","","","0.0607","0.0632","","","","","","1.099","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108787","18.1614","0.0005","22.1885","0.0006","17.1716","0.0005","90","","110.894","0.003","90","","6464.7","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)","","- C72 H52 Fe2 N22 O2 -","- C72 H52 Fe2 N22 O2 -","- C288 H208 Fe8 N88 O8 -","4","1","AW5051","Cvrtila, Ivica; Stilinović, Vladimir","Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000275","","","0.71073","MoKα","","0.0847","0.0313","","","0.0522","0.0568","","","","","","0.74","","","","has coordinates,has Fobs","262992","2021-03-11","06:03:10",""
"2108788","14.2252","0.0006","16.1364","0.0006","16.2813","0.0007","89.859","0.003","67.664","0.004","68.977","0.004","3187.7","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)","","- C72 H52 Fe2 N22 O2 -","- C72 H52 Fe2 N22 O2 -","- C144 H104 Fe4 N44 O4 -","2","1","AW5051","Cvrtila, Ivica; Stilinović, Vladimir","Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000275","","","0.71073","MoKα","","0.0551","0.0363","","","0.0889","0.0923","","","","","","0.937","","","","has coordinates,has Fobs","262992","2021-03-11","06:03:22",""
"2108789","18.631","0.004","37.41","0.009","9.272","0.0008","90","","90.063","0.009","90","","6462","2","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Sodium aluminophosphate","Sodium aluminophosphate","","- Al3 Na6 O20 P5 -","- Al3 Na6 O20 P5 -","- Al48 Na96 O320 P80 -","16","2","","Yakubovich, Olga V.; Kiriukhina, Galina V.; Volkov, Anatoliy S.; Dimitrova, Olga V.; Borovikova, Elena Yu.","Novel aluminophosphate Na~6~[Al~3~P~5~O~20~] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001785","","","0.71073","MoKα","","0.0707","0.067","","","0.1501","0.1516","","","","","","1.191","","","","has coordinates,has Fobs","263023","2021-03-13","05:55:37",""
"2108790","12.0026","0.001","6.7859","0.0006","9.1005","0.0011","90","","88.835","0.009","90","","741.07","0.13","290","0.1","290","0.1","","","","","","","","6","P 1 2/a 1","-P 2ya","13","","","","- C3 H17 Al N2 O14 S2 -","- C3 H17 Al N2 O14 S2 -","- C6 H34 Al2 N4 O28 S4 -","2","0.5","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0673","0.0498","","","0.1154","0.1214","","","","","","0.972","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:11",""
"2108791","6.8748","0.0005","6.8748","0.0005","9.155","0.0012","90","","90","","120","","374.72","0.06","345","0.1","345","0.1","","","","","","","","6","P -3 m 1","-P 3 2""","164","Imidazolium hexa-aqua-aluminium disulphate","","","- C3 H17 Al N2 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","1","0.0833333","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0396","0.0339","","","0.0779","0.0793","","","","","","1.12","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:12",""
"2108792","6.868","0.0004","6.868","0.0004","9.1617","0.001","90","","90","","120","","374.25","0.05","350","0.1","350","0.1","","","","","","","","6","P -3 m 1","-P 3 2""","164","Imidazolium hexa-aqua-aluminium disulphate","","","- C3 H17 Al N2 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","1","0.0833333","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0365","0.03","","","0.0777","0.08","","","","","","1.114","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:12",""
"2108793","7.7498","0.0004","11.794","0.0006","17.2849","0.0007","90","","90","","90","","1579.86","0.13","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H19 N3 O2 -","- C16 H19 N3 O2 -","- C64 H76 N12 O8 -","4","1","","Meenatchi, Venkatasamy; Subramanian Siva; Meenakshisundaram, SP; Cheng, Liang","Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001517","","","0.71073","MoKα","","0.0578","0.0447","","","0.1119","0.1218","","","","","","1.053","","","","has coordinates,has Fobs","263112","2021-03-18","06:01:32",""
"2108794","7.905","0.002","12.723","0.003","14.678","0.004","90","","90","","90","","1476.2","0.7","99.98","0.13","99.98","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H14 Cu N5 O3 S -","- C11.9985 H14 Cu N5 O3 S -","- C47.994 H56 Cu4 N20 O12 S4 -","4","1","XK5077","Kowalska, Dorota A.; Kinzhybalo, Vasyl; Slyvka, Yuriy I.; Wołcyrz, Marek","Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001244","","x-ray","0.71073","MoKα","","0.0504","0.0376","","","0.0665","0.0687","","","","1.76","1.76","1.64","","","","has coordinates,has Fobs","263113","2021-03-18","06:02:12",""
"2108795","19.405","0.002","7.0885","0.0009","5.3988","0.0006","90","","96.739","0.011","90","","737.49","0.15","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.08 Ca0.16 Fe0.38 K0.36 Mg0.1 Mn0.18 Na2.77 O18 Si4 Sr1.45 Ti2.52 -","- Ba0.08 Ca0.16 Fe0.38 K0.36 Mg0.1 Mn0.18 Na2.77 O18 Si4 Sr1.45 Ti2.52 -","- Ba0.16 Ca0.32 Fe0.76 K0.72 Mg0.2 Mn0.36 Na5.54 O36 Si8 Sr2.9 Ti5.04 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.056","0.0509","","","0.055","0.0565","","","","1.5","1.5","1.46","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:34",""
"2108796","19.769","0.0007","7.1076","0.0001","5.4065","0.0002","90","","96.731","0.003","90","","754.43","0.04","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.87 Ca0.17 Fe0.36 K0.45 Mg0.08 Mn0.24 Na2.46 O18 Si4 Sr0.51 Ti2.86 -","- Ba0.87 Ca0.17 Fe0.36 K0.45 Mg0.08 Mn0.24 Na2.46 O18 Si4 Sr0.51 Ti2.86 -","- Ba1.74 Ca0.34 Fe0.72 K0.9 Mg0.16 Mn0.48 Na4.92 O36 Si8 Sr1.02 Ti5.72 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0304","0.0302","","","0.0496","0.0497","","","","1.87","1.87","1.87","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108797","19.2231","0.0005","7.0832","0.0002","5.3907","0.0001","90","","96.859","0.002","90","","728.75","0.03","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0 Ca0.15 Fe0.13 K0.09 Mg0.05 Mn0.35 Na2.8 O18 Si4 Sr1.5 Ti2.82 -","- Ca0.15 Fe0.13 K0.09 Mg0.05 Mn0.35 Na2.8 O18 Si4 Sr1.5 Ti2.82 -","- Ca0.3 Fe0.26 K0.18 Mg0.1 Mn0.7 Na5.6 O36 Si8 Sr3 Ti5.64 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0283","0.0266","","","0.039","0.0396","","","","1.47","1.47","1.46","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108798","19.8574","0.0005","7.1034","0.0001","5.4063","0.0001","90","","96.611","0.002","90","","757.52","0.03","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba1.15 Ca0.17 Fe0.53 K0.41 Mg0.12 Mn0.12 Na2.7 O18 Si4 Sr0.27 Ti2.53 -","- Ba1.15 Ca0.17 Fe0.53 K0.41 Mg0.12 Mn0.12 Na2.7 O18 Si4 Sr0.27 Ti2.53 -","- Ba2.3 Ca0.34 Fe1.06 K0.82 Mg0.24 Mn0.24 Na5.4 O36 Si8 Sr0.54 Ti5.06 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0294","0.0293","","","0.0706","0.0707","","","","2.17","2.17","2.17","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108799","19.2616","0.0007","7.0663","0.0002","5.3735","0.0002","90","","96.698","0.004","90","","726.39","0.04","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.05 Ca0.09 Fe0.46 K0.1 Mg0.17 Mn0.17 Na3.1 O18 Si4 Sr1.4 Ti2.43 -","- Ba0.05 Ca0.09 Fe0.46 K0.1 Mg0.17 Mn0.17 Na3.1 O18 Si4 Sr1.4 Ti2.43 -","- Ba0.1 Ca0.18 Fe0.92 K0.2 Mg0.34 Mn0.34 Na6.2 O36 Si8 Sr2.8 Ti4.86 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0491","0.0411","","","0.0559","0.057","","","","1.78","1.78","1.69","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108800","22.9802","0.001","4.7448","0.0002","12.2026","0.0006","90","","96.534","0.002","90","","1321.89","0.1","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4'-Iodo-2-fluorochalcone","(2<i>E</i>)-3-(2-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one","","- C15 H10 F I O -","- C15 H10 F I O -","- C60 H40 F4 I4 O4 -","4","1","BM5139","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.0294","0.0235","","","0.0544","0.0566","","","","","","1.049","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:24",""
"2108801","6.12","0.0002","10.7976","0.0003","20.3875","0.0007","103.101","0.002","95.16","0.002","98.186","0.002","1288.32","0.07","100","","100","","","","","","","","","5","P -1","-P 1","2","4'-Iodo-3-fluorochalcone","(2<i>E</i>)-3-(3-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one","","- C15 H10 F I O -","- C15 H10 F I O -","- C60 H40 F4 I4 O4 -","4","2","","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.029","0.0222","","","0.0491","0.0512","","","","","","1.042","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:25",""
"2108802","17.9016","0.0007","5.8824","0.0002","25.4871","0.0009","90","","94.427","0.002","90","","2675.9","0.17","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4'-Iodo-4-nitrochalcone","(2<i>E</i>)-1-(4-Iodophenyl)-3-(4-nitrophenyl)prop-2-en-1-one","","- C15 H10 I N O3 -","- C15 H10 I N O3 -","- C120 H80 I8 N8 O24 -","8","2","","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.0464","0.0312","","","0.0661","0.0717","","","","","","1.029","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:25",""
"2108803","7.0258","0.0003","17.1769","0.0005","8.1463","0.0007","90","","108.886","0.005","90","","930.18","0.1","297.1","0.4","297.1","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- As0.201 H10 O21 P0.799 Pb2 U3 -","- As1.166 H10 O21 P0.834 Pb2 U3 -","- As2.332 H20 O42 P1.668 Pb4 U6 -","2","0.5","","Plášil, Jakub; Petříček, Václav; Škácha, Pavel","Crystal structure of the uranyl arsenate mineral hügelite, Pb~2~(UO~2~)~3~O~2~(AsO~4~)~2~(H~2~O)~5~, revisited: a correct unit cell, twinning and hydrogen bonding","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004091","","x-ray","0.71073","MoKα","","0.075","0.0482","","","0.1181","0.1373","","","","1.1145","1.1145","1.067","","","","has coordinates","265241","2021-05-15","04:29:25",""
"2108804","7.0189","0.0007","17.137","0.001","8.131","0.001","90","","108.9","0.01","90","","925.29","0.17","296.8","","296.8","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- As0.195 O21 P0.805 Pb2 U3 -","- As1.194 O21 P0.806 Pb2 U3 -","- As2.388 O42 P1.612 Pb4 U6 -","2","0.5","","Plášil, Jakub; Petříček, Václav; Škácha, Pavel","Crystal structure of the uranyl arsenate mineral hügelite, Pb~2~(UO~2~)~3~O~2~(AsO~4~)~2~(H~2~O)~5~, revisited: a correct unit cell, twinning and hydrogen bonding","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004091","","x-ray","0.71073","MoKα","","0.1591","0.0763","","","0.1837","0.2263","","","","1.6968","1.6968","1.49","","","","has coordinates","265242","2021-05-15","04:29:58",""
"2108805","6.2484","0.0003","13.7976","0.0005","32.4874","0.0012","90","","90","","90","","2800.8","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-Phenylethanaminium 4-(2,4,6-triisopropylbenzoyl)benzoate","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1232","0.0615","","","0.1044","0.1243","","","","","","1.022","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:21",""
"2108806","6.2711","0.0003","13.7242","0.0007","32.5405","0.0013","90","","90","","90","","2800.6","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.882 N O3 -","- C124 H155.528 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1554","0.0691","","","0.1079","0.1335","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108807","6.2975","0.0005","13.6726","0.0012","32.5998","0.0019","90","","90","","90","","2806.9","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.721 N O3 -","- C124 H154.884 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2021","0.0772","","","0.1273","0.1712","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108808","6.3387","0.0005","13.5668","0.001","32.6429","0.0016","90","","90","","90","","2807.2","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.56 N O3 -","- C124 H154.24 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2566","0.0855","","","0.1319","0.1888","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108809","6.3595","0.0005","13.5442","0.0011","32.6718","0.0016","90","","90","","90","","2814.2","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.023 H38.425 N O3.003 -","- C124.092 H153.7 N4 O12.012 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.26","0.0959","","","0.1412","0.1948","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108810","6.3663","0.0006","13.5168","0.0012","32.6694","0.0018","90","","90","","90","","2811.3","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.381 N O3 -","- C124 H153.524 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2591","0.0898","","","0.1486","0.2108","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108811","6.3696","0.0005","13.4941","0.001","32.6553","0.0015","90","","90","","90","","2806.8","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C30.977 H38.303 N O2.997 -","- C123.908 H153.212 N4 O11.988 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2673","0.0941","","","0.1279","0.1817","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108812","6.3861","0.0005","13.4799","0.001","32.6933","0.0017","90","","90","","90","","2814.4","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.305 N O3 -","- C124 H153.22 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2777","0.0898","","","0.145","0.2103","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108813","6.392","0.001","13.4462","0.0018","32.676","0.003","90","","90","","90","","2808.4","0.6","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.264 N O3 -","- C124 H153.056 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2725","0.0912","","","0.1557","0.2186","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108814","6.401","0.002","13.422","0.004","32.51","0.009","90","","90","","90","","2793.1","1.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.209 N O3 -","- C124 H152.836 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2813","0.0921","","","0.171","0.2469","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108815","6.1975","0.0008","13.744","0.003","32.378","0.017","90","","90","","90","","2757.9","1.6","299","2","299","2","100000","","100000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2058","0.0846","","","0.112","0.1504","","","","","","1.02","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108816","5.9706","0.001","13.368","0.004","31.832","0.008","90","","90","","90","","2540.7","1.1","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.1559","0.0668","","","0.1293","0.1646","","","","","","1.038","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108817","5.9793","0.001","13.334","0.004","31.884","0.008","90","","90","","90","","2542","1.1","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.931 N O3 -","- C124 H155.724 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.1729","0.0691","","","0.148","0.1886","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108818","5.9907","0.0012","13.301","0.005","31.928","0.009","90","","90","","90","","2544.1","1.3","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.745 N O3 -","- C124 H154.98 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.2104","0.0785","","","0.1593","0.2033","","","","","","0.996","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108819","6.2884","0.0003","13.7572","0.0005","32.703","0.0013","90","","90","","90","","2829.2","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.74 N O3 -","- C124 H154.96 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.0806","0.0539","","","0.1044","0.1143","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108820","5.9414","0.0008","13.381","0.003","31.662","0.018","90","","90","","90","","2517.2","1.6","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1702","0.0676","","","0.119","0.1639","","","","","","1.061","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108821","5.9654","0.001","13.321","0.004","31.75","0.02","90","","90","","90","","2523","1.8","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.909 N O3 -","- C124 H155.636 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1821","0.0745","","","0.1188","0.16","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108822","5.9717","0.0012","13.299","0.005","31.81","0.03","90","","90","","90","","2526","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.87 N O3 -","- C124 H155.48 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2206","0.0877","","","0.1662","0.2473","","","","","","1.015","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108823","5.9814","0.0012","13.288","0.005","31.81","0.03","90","","90","","90","","2528","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.842 N O3 -","- C124 H155.368 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2153","0.0835","","","0.1295","0.1815","","","","","","1.012","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108824","5.985","0.0011","13.301","0.004","31.82","0.03","90","","90","","90","","2533","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.81 N O3 -","- C124 H155.24 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2337","0.0873","","","0.161","0.2342","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108825","5.9831","0.0015","13.294","0.004","31.84","0.03","90","","90","","90","","2533","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.77 N O3 -","- C124 H155.08 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2541","0.0857","","","0.1817","0.2621","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108826","5.9808","0.0013","13.293","0.004","31.84","0.03","90","","90","","90","","2531","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.692 N O3.001 -","- C124.052 H154.768 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2485","0.0846","","","0.1682","0.2358","","","","","","0.991","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108827","5.987","0.0015","13.257","0.005","31.84","0.03","90","","90","","90","","2527","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.633 N O3 -","- C124 H154.532 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2887","0.0998","","","0.1902","0.2801","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108828","5.997","0.002","13.267","0.007","31.79","0.05","90","","90","","90","","2529","4","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.612 N O3.001 -","- C124.052 H154.448 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.3134","0.099","","","0.1836","0.2841","","","","","","0.974","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108829","5.956","0.0005","13.3207","0.0011","31.89","0.03","90","","90","","90","","2530","2","295","2","295","","1500000","","1500000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.683 N O3.001 -","- C124.052 H154.732 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","x-ray","0.6889","synchrotron","","0.1224","0.0794","","","0.2202","0.2555","","","","","","0.982","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108830","9.6282","0.0003","9.5416","0.0004","11.6064","0.0004","90","","99.863","0.003","90","","1050.5","0.07","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H13 N3 O -","- C12 H13 N3 O -","- C48 H52 N12 O4 -","4","1","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.0816","0.0562","","","0.1563","0.1725","","","","","","1.078","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:03",""
"2108831","13.0177","0.0003","5.6433","0.0014","15.4366","0.0004","90","","105.949","0.003","90","","1090.4","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H11 N3 O3 -","- C12 H11 N3 O3 -","- C48 H44 N12 O12 -","4","1","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.0519","0.0398","","","0.1113","0.1182","","","","","","1.057","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:04",""
"2108832","10.6548","0.0003","12.6232","0.0003","22.9326","0.0006","90","","91.457","0.003","90","","3083.38","0.14","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H17 N3 O2 -","- C19 H17 N3 O2 -","- C152 H136 N24 O16 -","8","2","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.071","0.0448","","","0.1061","0.1178","","","","","","0.965","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:05",""
"2108833","7.5022","0.0004","14.2259","0.0006","10.4517","0.0006","90","","109.931","0.006","90","","1048.65","0.1","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H28 Br2 Ca O12 -","- C12 H28 Br2 Ca O12 -","- C24 H56 Br4 Ca2 O24 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Beccari, Fabio; Canepa, Carlo; Cariati, Elena; Cioci, Alma; Lo Presti, Leonardo","Crystal structure or chemical composition of salt‒sugar-based metal‒organic frameworks: what are the nonlinear optical properties due to?","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004637","","x-ray","1.54184","CuKα","","0.042","0.035","","","0.0713","0.0764","","","","","","1.057","","","","has coordinates,has Fobs","267320","2021-07-07","04:44:29",""
"2108834","7.6384","0.0003","14.4621","0.0004","10.749","0.0003","90","","109.233","0.004","90","","1121.14","0.07","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H28 Ca I2 O12 -","- C12 H28 Ca I2 O12 -","- C24 H56 Ca2 I4 O24 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Beccari, Fabio; Canepa, Carlo; Cariati, Elena; Cioci, Alma; Lo Presti, Leonardo","Crystal structure or chemical composition of salt‒sugar-based metal‒organic frameworks: what are the nonlinear optical properties due to?","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004637","","x-ray","1.54184","CuKα","","0.0332","0.0316","","","0.078","0.0792","","","","","","1.039","","","","has coordinates,has Fobs","267320","2021-07-07","04:44:29",""
"2108835","12.1709","0.0004","14.5397","0.0005","8.2078","0.0002","90","","105.485","0.001","90","","1399.74","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide","","","- C12 H11 I2 N S -","- C12 H11 I2 N S -","- C48 H44 I8 N4 S4 -","4","1","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0248","0.022","","","0.0555","0.0568","","","","","","1.064","","","","has coordinates,has Fobs","267585","2021-07-16","05:08:58",""
"2108836","8.1178","0.0002","12.0928","0.0003","14.4689","0.0003","88.1883","0.0007","89.472","0.0006","73.9234","0.0008","1364.14","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide","","- C12 H11 I2 N S -","- C12 H11 I2 N S -","- C48 H44 I8 N4 S4 -","4","2","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0344","0.0292","","","0.0776","0.0801","","","","","","1.067","","","","has coordinates,has Fobs","267585","2021-07-16","05:09:05",""
"2108837","13.7324","0.0004","24.4482","0.0007","8.2375","0.0002","90","","96.1485","0.0008","90","","2749.69","0.13","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","8-chloro-3-(iodomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-ij] quinolin-4-ium monoiodide","","- C12 H10 Cl I2 N O -","- C12 H10 Cl I2 N O -","- C96 H80 Cl8 I16 N8 O8 -","8","1","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0319","0.0247","","","0.0639","0.0648","","","","","","1.069","","","","has coordinates,has Fobs","267585","2021-07-16","05:09:11",""
"2108838","9.8348","0.0003","18.0035","0.0006","5.2825","0.0002","90","","104.996","0.0008","90","","903.47","0.05","293","2","293","2","","","","","","","","8","C 1 2/m 1","-C 2y","12","tremolite","","","- Al0.68 Ca1.99 F0.33 H1.61 K0.2 Mg5.09 O23.67 Si7.32 -","- Al0.68 Ca1.9878 F0.331 H1.609 K0.2008 Mg5.0876 O23.67 Si7.32 -","- Al1.36 Ca3.9756 F0.662 H3.218 K0.4016 Mg10.1752 O47.34 Si14.64 -","2","0.25","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bosi, Ferdinando","Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004844","","x-ray","0.71073","MoKα","","0.0147","0.0132","","","0.0309","0.0314","","","","","","1.117","","","","has coordinates,has Fobs","267586","2021-07-16","05:10:19",""
"2108839","9.84053","0.00005","18.0234","0.0001","5.28475","0.00003","90","","104.956","0.0004","90","","905.55","0.009","303","2","298","2","","","","","","","Merelani, Tanzania","8","C 1 2/m 1","-C 2y","12","","","Tremolite","- Al0.68 Ca1.98 F0.34 H1.66 K0.265 Mg5.045 O23.66 Si7.32 -","- Al0.68 Ca1.98 F0.34 H1.66 K0.2648 Mg5.045 O23.66 Si7.32 -","- Al1.36 Ca3.96 F0.68 H3.32 K0.5296 Mg10.09 O47.32 Si14.64 -","2","0.25","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bosi, Ferdinando","Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004844","powder diffraction","","1.54178","CuKα","","","","","","","","","0.0147","3.768","","","","","","","has coordinates,has Fobs","267586","2021-07-16","05:10:19",""
"2108840","14.7","0.007","10.319","0.005","6.308","0.003","90","","103.685","0.011","90","","929.7","0.8","296","","296.15","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C8 H12 Br5 Cr N4 -","- C8 H12 Br5 Cr N4 -","- C16 H24 Br10 Cr2 N8 -","2","0.25","","Dissanayaka Mudiyanselage, Ranuri S.; Kong, Tai; Xie, Weiwei","Crystal growth and physical properties of an antiferromagnetic molecule: <i>trans</i>-dibromidotetrakis(acetonitrile)chromium(III) tribromide, [CrBr~2~(NCCH~3~)~4~](Br~3~)","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004662","","","0.71073","MoKα","","0.0811","0.0464","","","0.1055","0.1194","","","","","","1.017","","","","has coordinates,has Fobs","267780","2021-07-28","05:19:58",""
"2108841","5.3282","0.0001","5.3282","","10.3363","0.0002","90","","90","","90","","293.445","0.008","293","","293","","","","","","","","","4","I 4/m m m (a+b,-a+b,c)","-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)","139","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg2 O16 Te2 -","2","","RA5097","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0121","0.0121","","","0.0313","0.0313","","","","1.33","1.33","1.33","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:45",""
"2108842","5.3268","0.0001","5.3268","","20.6747","0.0004","90","","90","","90","","586.64","0.016","293","","293","","","","","","","","","4","I 41/a m d :1","I 4bw 2bw -1bw","141","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.125","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0239","0.0204","","","0.0738","0.0782","","","","1.62","1.62","1.61","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:48",""
"2108843","5.3282","0.0001","5.3282","","20.6725","0.0004","90","","90","","90","","586.886","0.016","293","","293","","","","","","","","","4","I 41/a :1","I 4bw -1bw","88","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.25","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0218","0.0176","","","0.0629","0.0678","","","","1.35","1.35","1.34","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:50",""
"2108844","5.3282","0.0001","5.3282","","20.6725","0.0004","90","","90","","90","","586.886","0.016","293","","293","","","","","","","","","4","I -4 2 d","I -4 2bw","122","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.25","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0196","0.0166","","","0.0537","0.0581","","","","1.17","1.17","1.17","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:50",""
"2108845","15.4577","0.0001","15.4577","0.0001","15.4577","0.0001","90","","90","","90","","3693.47","0.04","100","2","100","2","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Cd109.89 Mg35.29 Y24 -","- Cd109.892 Mg35.2872 Y24 -","- Cd109.892 Mg35.2872 Y24 -","1","0.0208333","","Yamada, Tsunetomo; Fujita, Nobuhisa; Labib, Farid","2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006715","","x-ray","0.71073","MoKα","","0.0227","0.0224","","","0.0508","0.0509","","","","","","1.245","","","","has coordinates,has Fobs","267782","2021-07-28","05:22:16",""
"2108846","25.0654","0.0001","25.0654","0.0001","25.0654","0.0001","90","","90","","90","","15748","0.11","298","2","298","2","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","","","- Cd432.91 Mg177.41 Y90.4 -","- Cd432.911 Mg177.409 Y90.4 -","- Cd432.911 Mg177.409 Y90.4 -","1","0.0416667","","Yamada, Tsunetomo; Fujita, Nobuhisa; Labib, Farid","2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006715","","x-ray","0.71073","MoKα","","0.04","0.038","","","0.0897","0.0907","","","","","","1.167","","","","has coordinates,has Fobs","267782","2021-07-28","05:22:17",""
"2108847","12.9832","0.0008","8.3806","0.0006","15.5159","0.001","90","","113.276","0.007","90","","1550.8","0.2","270","0.1","270","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0862","0.0395","","","0.0668","0.0753","","","","","","0.976","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:46",""
"2108848","12.8999","0.0007","8.3264","0.0005","15.4925","0.0008","90","","113.204","0.006","90","","1529.44","0.16","200","0.1","200","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0623","0.0349","","","0.0622","0.0676","","","","","","1.003","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:46",""
"2108849","12.7973","0.0005","8.2623","0.0003","15.4666","0.0006","90","","113.102","0.005","90","","1504.22","0.11","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.042","0.0271","","","0.0515","0.0545","","","","","","1.043","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108850","29.408","0.003","79.439","0.006","3.9865","0.0004","90","","90","","90","","9313","1.5","270","0.1","270","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.1525","0.0672","","","0.1277","0.1604","","","","","","0.948","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108851","29.383","0.002","79.163","0.004","3.9713","0.0003","90","","90","","90","","9237.4","1","200","0.1","200","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.108","0.0621","","","0.1165","0.1373","","","","","","1.004","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108852","29.313","0.002","78.645","0.004","3.932","0.0002","90","","90","","90","","9064.5","0.9","100","0.1","100","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0863","0.0613","","","0.1202","0.1348","","","","","","1.069","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108853","4.06406","0.00018","13.5231","0.0006","14.1996","0.0006","90","","90","","90","","780.39","0.06","270","0.1","270","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0414","0.0296","","","0.0536","0.0563","","","","","","1","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108854","4.03673","0.00014","13.4739","0.0004","14.1499","0.0005","90","","90","","90","","769.62","0.04","200","0.1","200","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0264","0.0216","","","0.036","0.037","","","","","","0.995","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108855","4.00341","0.00011","13.4119","0.0003","14.0916","0.0004","90","","90","","90","","756.62","0.03","100","0.1","100","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0213","0.0184","","","0.0352","0.0357","","","","","","1.011","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108856","17.5447","0.0017","25.9863","0.0021","3.76308","0.00058","90","","95.336","0.016","90","","1708.2","0.3","295","","295","","","","","","","","Commercial sample Hostaperm Green GNX, used whitout further treatment","4","C 1 2/m 1","-C 2y","12","Pigment Green 7, Hostaperm Green GNX, Solid solution of CuPcCl16 (main component), CuPcHCl15, CuPcH2Cl14, CuPcH3Cl13 and CuPcH4Cl12. Average composition Cu C32 N8 H1.2 Cl14.8","Perchloro-copper-phthalocyanine","","- C32 Cl16 Cu N8 -","- C32 Cl16 Cu N8 -","- C64 Cl32 Cu2 N16 -","2","0.25","","Gorelik, Tatiana E.; Habermehl, Stefan; Shubin, Aleksandr A.; Gruene, Tim; Yoshida, Kaname; Oleynikov, Peter; Kaiser, Ute; Schmidt, Martin U.","Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006806","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","1.113","2.079","","","","","","","has coordinates,has Fobs","287932","2023-12-01","13:55:18",""
"2108857","36.522","0.003","3.82815","0.00013","28.639","0.002","90","","129.573","0.012","90","","3086.4","0.6","100","2","100","0.14","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","XK5085","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.057","0.0361","","","0.0808","0.0853","","","","","","0.913","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:21",""
"2108858","36.534","0.003","3.84179","0.00016","28.656","0.002","90","","129.598","0.012","90","","3099.1","0.6","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0632","0.0374","","","0.0837","0.0891","","","","","","0.913","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108859","36.553","0.003","3.85466","0.00015","28.687","0.002","90","","129.646","0.012","90","","3112.3","0.6","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0564","0.0318","","","0.0699","0.074","","","","","","0.902","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108860","36.575","0.003","3.86969","0.00017","28.723","0.002","90","","129.689","0.013","90","","3128.3","0.7","250","2","250","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0623","0.0333","","","0.0696","0.0741","","","","","","0.899","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108861","36.591","0.003","3.88466","0.0002","28.759","0.003","90","","129.719","0.015","90","","3144.4","0.8","300","2","300","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0727","0.0346","","","0.0708","0.0769","","","","","","0.868","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108862","10.529","0.0002","11.6677","0.0002","11.1762","0.0003","90","","101.608","0.002","90","","1344.91","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.04","0.0317","","","0.0771","0.0868","","","","","","1.093","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108863","10.5297","0.0002","11.67487","0.00019","11.1843","0.0002","90","","101.584","0.002","90","","1346.91","0.04","125","2","125","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0392","0.0311","","","0.0752","0.0828","","","","","","1.057","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108864","10.5318","0.0002","11.68404","0.00019","11.1931","0.0002","90","","101.563","0.002","90","","1349.4","0.04","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.04","0.0319","","","0.0791","0.0877","","","","","","1.053","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108865","10.534","0.0002","11.69648","0.00019","11.2042","0.0002","90","","101.545","0.002","90","","1352.55","0.04","175","2","175","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0424","0.0327","","","0.0783","0.091","","","","","","1.076","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108866","10.5373","0.0002","11.70992","0.00019","11.2176","0.0002","90","","101.523","0.002","90","","1356.25","0.04","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0424","0.0327","","","0.0846","0.0949","","","","","","1.106","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108867","10.5404","0.0002","11.7241","0.0002","11.2296","0.0003","90","","101.504","0.002","90","","1359.84","0.05","225","2","225","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0442","0.033","","","0.082","0.0921","","","","","","1.071","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108868","10.544","0.0002","11.7396","0.0002","11.2426","0.0003","90","","101.476","0.002","90","","1363.81","0.05","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0463","0.0336","","","0.0831","0.0964","","","","","","1.096","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108869","10.5488","0.0002","11.7577","0.0002","11.2563","0.0003","90","","101.456","0.002","90","","1368.3","0.05","275","2","275","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0487","0.0355","","","0.0913","0.1117","","","","","","1.095","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108870","10.553","0.0002","11.7759","0.0002","11.2683","0.0003","90","","101.41","0.002","90","","1372.65","0.05","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0491","0.0353","","","0.0857","0.0973","","","","","","1.051","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108871","27.8842","0.0004","10.19431","0.00013","12.45639","0.00017","90","","102.911","0.0014","90","","3451.34","0.08","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tris(<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium) bis[hexachloridobismuthate(III)]","","- C12 H42 Bi2 Cl12 N6 -","- C12 H42 Bi2 Cl12 N6 -","- C48 H168 Bi8 Cl48 N24 -","4","0.5","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0179","0.0156","","","0.036","0.0368","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","269239","2021-09-22","01:45:42",""
"2108872","27.5447","0.0003","10.14187","0.00011","12.38379","0.00014","90","","102.906","0.0012","90","","3372.08","0.07","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tris(<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium) bis[hexachloridobismuthate(III)]","","- C12 H42 Bi2 Cl12 N6 -","- C12 H42 Bi2 Cl12 N6 -","- C48 H168 Bi8 Cl48 N24 -","4","0.5","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0165","0.0156","","","0.037","0.0373","","","","","","1.1","","","","has coordinates,has disorder,has Fobs","269239","2021-09-22","01:45:43",""
"2108873","7.60312","0.00009","12.50404","0.00014","13.63023","0.00015","90","","90","","90","","1295.82","0.03","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>catena</i>-Poly[<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium [[tetrachloridobismuthate(III)]-μ-chlorido]]","","- C4 H14 Bi Cl5 N2 -","- C4 H14 Bi Cl5 N2 -","- C16 H56 Bi4 Cl20 N8 -","4","1","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0104","0.01","","","0.0236","0.0237","","","","","","1.143","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108874","10.57031","0.00017","29.2063","0.0004","12.04367","0.00019","90","","106.634","0.0017","90","","3562.52","0.1","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium) tri-μ-chlorido-bis[trichloridobismuthate(III)]","","- C15 H42 Bi2 Cl9 N9 -","- C15 H42 Bi2 Cl9 N9 -","- C60 H168 Bi8 Cl36 N36 -","4","1","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0239","0.0181","","","0.0358","0.037","","","","","","1.028","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108875","7.7179","0.0003","10.566","0.0005","18.0362","0.0007","95.585","0.003","91.008","0.003","110.965","0.004","1364.74","0.11","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylguanidinium [[dichloridobismuthate(III)]-di-μ-chlorido]]","","- C5 H14 Bi Cl4 N3 -","- C5 H14 Bi Cl4 N3 -","- C20 H56 Bi4 Cl16 N12 -","4","2","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0312","0.0257","","","0.0575","0.0594","","","","","","1.077","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108876","5.1651","0.0002","7.2324","0.0002","9.4957","0.0003","90","","97.065","0.002","90","","352.03","0.02","5","","5","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","UM5050","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0933","0.0601","","","0.0769","0.0816","","","","","","1.212","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:03",""
"2108877","5.1656","0.0002","7.2761","0.0003","9.4978","0.0003","90","","97.316","0.003","90","","354.07","0.02","105","","105","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1021","0.0501","","","0.0623","0.0714","","","","","","1.004","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108878","5.1854","0.0008","7.3998","0.001","9.4976","0.0012","90","","98.182","0.01","90","","360.72","0.09","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1244","0.0533","","","0.0628","0.0746","","","","","","1.106","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108879","5.1498","0.0002","7.1902","0.0002","18.8503","0.0006","90","","90","","90","","697.99","0.04","5","","5","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0715","0.0475","","","0.0649","0.0692","","","","","","1.153","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108880","5.1521","0.001","7.2228","0.0002","18.844","0.0006","90","","90","","90","","701.23","0.14","105","","105","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0886","0.0522","","","0.0677","0.0739","","","","","","1.145","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108881","5.169","0.0003","7.343","0.0005","18.8317","0.0013","90","","90","","90","","714.78","0.08","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1019","0.0543","","","0.0704","0.0779","","","","","","1.19","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108882","5.1651","0.0002","7.2324","0.0002","9.4957","0.0003","90","","97.065","0.002","90","","352.03","0.02","5","","5","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0178","0.0167","","","0.0284","0.0286","","","","","","1.276","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108883","5.1656","0.0002","7.2761","0.0003","9.4978","0.0003","90","","97.316","0.003","90","","354.07","0.02","105","","105","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0248","0.0218","","","0.031","0.0315","","","","","","1.1832","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108884","5.1854","0.0008","7.3998","0.001","9.4976","0.0012","90","","98.182","0.01","90","","360.72","0.09","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0286","0.0247","","","0.0475","0.0486","","","","","","1.3485","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108885","5.1498","0.0002","7.1902","0.0002","18.8503","0.0006","90","","90","","90","","697.99","0.04","5","","5","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0219","0.0191","","","0.0316","0.0322","","","","","","1.1312","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108886","5.1521","0.0001","7.2228","0.0002","18.844","0.0006","90","","90","","90","","701.23","0.03","105","","105","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0274","0.0226","","","0.0365","0.0375","","","","","","1.1223","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108887","5.169","0.0003","7.343","0.0005","18.8317","0.0013","90","","90","","90","","714.78","0.08","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0388","0.0287","","","0.0518","0.0539","","","","","","1.1144","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108888","15.2568","0.0004","14.5155","0.0004","15.455","0.0004","90","","92.086","0.001","90","","3420.4","0.16","173","2","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C58 H62 Cl2 Cu4 N12 O34 -","- C58 H62 Cl2 Cu4 N12 O34 -","- C116 H124 Cl4 Cu8 N24 O68 -","2","0.5","LO5094","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0384","0.0356","","","0.0868","0.0888","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","269252","2021-09-23","01:37:04",""
"2108889","15.1553","0.0006","15.2135","0.0006","15.1959","0.0006","90","","94.292","0.001","90","","3493.8","0.2","173","2","173.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C62 H70 Cu4 N14 O32 -","- C62 H70 Cu4 N14 O32 -","- C124 H140 Cu8 N28 O64 -","2","0.5","","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0899","0.0519","","","0.0918","0.1013","","","","","","1.062","","","","has coordinates,has Fobs","269252","2021-09-23","01:37:05",""
"2108890","14.333","0.0004","17.1049","0.0004","16.3502","0.0005","90","","101.859","0.002","90","","3922.93","0.19","173","2","173","","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C30 H31 Br2 Cl3 Cu2 N6 O12 -","- C30 H31 Br2 Cl3 Cu2 N6 O12 -","- C120 H124 Br8 Cl12 Cu8 N24 O48 -","4","1","","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0299","0.0258","","","0.0666","0.0678","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","269252","2021-09-23","01:37:05",""
"2108891","12.1054","0.0002","13.5537","0.0002","5.20741","0.00008","90","","90","","90","","854.4","0.02","298","","298","","","","","","","","","4","A m a 2","A 2 -2a","40","glycolaldehyde ammonia","","","- C6 H12 N3 O3 -","- C6 H12 N3 O3 -","- C24 H48 N12 O12 -","4","0.5","","Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E.","A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function","Acta Crystallographica Section B","2021","77","6","986","995","10.1107/S2052520621010088","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.053","","","","","","","","","has coordinates","271660","2022-01-01","04:07:53",""
"2108892","7.3288","0.0001","8.5032","0.0001","9.9467","0.0001","90","","111.29","0.001","90","","577.558","0.013","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","Hydrochlorothiazide","6-chloro-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7- sulfonamide","","- C7 H8 Cl N3 O4 S2 -","- C7 H8 Cl N3 O4 S2 -","- C14 H16 Cl2 N6 O8 S4 -","2","1","","Wojnarska, Joanna; Gryl, Marlena; Seidler, Tomasz; Stadnicka, Katarzyna Marta","Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties","Acta Crystallographica Section B","2021","77","6","965","973","10.1107/S2052520621009914","","x-ray","0.71073","MoKα","","0.024","0.02","","","","0.019","","","","","","0.996","","","","has coordinates","271661","2022-01-01","04:08:22",""
"2108893","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0461","0.0461","","","0.0791","0.064","","","","","","1.08","","","","has coordinates,has Fobs","271662","2022-01-01","04:12:14",""
"2108894","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0344","0.0344","","","0.0383","0.046","","","","","","1.009","","","","has coordinates","271662","2022-01-01","04:12:15",""
"2108895","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0624","0.0409","","","0.0968","0.108","","","","","","1.038","","","","has coordinates","271662","2022-01-01","04:12:15",""
"2108896","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0045","0.0045","","","0.0045","0.0046","","","","","","0.088","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108897","5.913","0.0012","15.305","0.003","22.257","0.004","90","","90","","90","","2014.2","0.7","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29 N O2 -","- C21 H29 N O2 -","- C84 H116 N4 O8 -","4","1","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","x-ray","0.3567","synchrotron","","0.0736","0.0722","","","0.1849","0.1864","","","","","","1.0354","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:45",""
"2108898","6.816","0.0014","12.721","0.003","23.613","0.005","90","","90","","90","","2047.4","0.8","25","","25","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H29 N O2 Si -","- C20 H29 N O2 Si -","- C80 H116 N4 O8 Si4 -","4","1","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","x-ray","0.3567","synchrotron","","0.1176","0.0802","","","0.1854","0.2065","","","","","","1.0695","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:46",""
"2108899","9.3033","0.0006","14.8134","0.001","29.664","0.002","90","","90","","90","","4088.1","0.5","100.01","","100.01","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H32 N4 O4 -","- C19 H32 N4 O4 -","- C152 H256 N32 O32 -","8","2","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","","0.71073","MoKα","","0.1039","0.1009","","","0.2093","0.211","","","","","","1.0522","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:46",""
"2108900","16.2131","0.0008","13.0362","0.0006","6.3015","0.0003","90","","99.572","0.002","90","","1313.32","0.11","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H15 O15 Rh -","- C4 H15 O15 Rh -","- C16 H60 O60 Rh4 -","4","0.5","YH5016","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0313","0.0277","","","0.0598","0.0618","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","271664","2022-01-01","04:16:21",""
"2108901","5.55","0.0011","6.44","0.0013","8.59","0.0017","94.2","0.03","99.4","0.03","98.1","0.03","298.42","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H11 Na2 O14 Rh -","- C4 H11 Na2 O14 Rh -","- C4 H11 Na2 O14 Rh -","1","0.5","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0172","0.017","","","0.0421","0.0426","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","271664","2022-01-01","04:16:22",""
"2108902","5.2554","0.0002","6.4584","0.0002","8.2102","0.0002","97.796","0.001","92.099","0.001","112.113","0.001","254.612","0.014","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","1","0.5","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0157","0.0156","","","0.0416","0.042","","","","","","1.113","","","","has coordinates,has Fobs","271664","2022-01-01","04:16:22",""
"2108903","6.2055","0.0003","7.8091","0.0003","10.7762","0.0004","95.557","0.003","98.352","0.003","98.065","0.003","507.88","0.04","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","- C8 H16 Na2 O24 Rh2 -","2","1","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","x-ray","0.71073","MoKα","","0.0307","0.0267","","","0.057","0.0591","","","","","","1.056","","","","has coordinates,has Fobs","271664","2022-01-01","04:16:22",""
"2108904","13.8788","0.0001","11.5765","0.0001","16.4387","0.0001","90","","90.651","0.001","90","","2641","0.03","100","1","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C54 H52 Cl4 Ni O2 P2 S6 -","- C54 H52 Cl4 Ni O2 P2 S6 -","- C108 H104 Cl8 Ni2 O4 P4 S12 -","2","0.5","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.56083","AgKα","","0.0651","0.0328","","","0.0841","0.0983","","","","","","0.998","","","","has coordinates,has disorder,has Fobs","271665","2022-01-01","04:18:11",""
"2108905","13.3664","0.0001","14.4849","0.0001","15.9712","0.0001","90","","93.054","0.001","90","","3087.81","0.04","100","1","100","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H22 Cl4 Ni P S4 -","- C31 H22 Cl4 Ni P S4 -","- C124 H88 Cl16 Ni4 P4 S16 -","4","1","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.56083","AgKα","","0.0492","0.0264","","","0.0669","0.0789","","","","","","1.026","","","","has coordinates,has Fobs","271665","2022-01-01","04:18:12",""
"2108906","13.3785","0.0001","14.4463","0.0002","15.9474","0.0002","90","","93.364","0.001","90","","3076.84","0.06","15","2","15","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H22 Cl4 Ni P S4 -","- C31 H22 Cl4 Ni P S4 -","- C124 H88 Cl16 Ni4 P4 S16 -","4","1","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.30996","synchrotron","","0.055","0.0319","","","0.0782","0.0845","","","","","","1.029","","","","has coordinates,has Fobs","271665","2022-01-01","04:18:12",""
"2108907","11.2921","0.0005","17.8132","0.0008","8.3448","0.0004","90","","110.575","0.002","90","","1571.47","0.13","100","0.5","100","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-{2-[2-(methoxycarbonylmethylsulfonyl)ethoxy]ethyl}-3,5-dimethylisocyanurate","","- C12 H19 N3 O8 S -","- C12 H19 N3 O8 S -","- C48 H76 N12 O32 S4 -","4","1","PX5043","Shteingolts, Sergey A.; Voronina, Julia K.; Saifina, Liliya F.; Shulaeva, Marina M.; Semenov, Vyacheslav E.; Fayzullin, Robert R.","On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative","Acta Crystallographica Section B","2021","77","6","871","891","10.1107/S2052520621009690","","x-ray","0.71073","MoKα","","","0.0205","","","0.0112","","","","","","","1.389","","","","has coordinates","271666","2022-01-01","04:18:49",""
"2108908","5.1374","0.0019","10.305","0.01","13.935","0.005","90","","99.71","0.03","90","","727.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","XK5086","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1198","0.0534","","","0.1139","0.1514","","","","","","1.106","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:33",""
"2108909","5.1439","0.0009","10.2415","0.0009","14.008","0.009","90","","100.11","0.04","90","","726.5","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0809","0.0499","","","0.0915","0.1067","","","","","","1.135","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108910","5.1216","0.0012","10.2236","0.0011","13.952","0.01","90","","99.7","0.05","90","","720.1","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0954","0.0623","","","0.1544","0.1841","","","","","","1.05","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108911","5.0993","0.0014","10.252","0.008","13.845","0.003","90","","99.11","0.02","90","","714.7","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1027","0.0503","","","0.1288","0.1647","","","","","","1.087","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108912","5.1064","0.001","10.1978","0.0009","13.867","0.008","90","","99.36","0.04","90","","712.5","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.071","0.0411","","","0.0927","0.1102","","","","","","1.051","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108913","5.0897","0.0019","10.213","0.011","13.789","0.005","90","","98.86","0.03","90","","708.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1206","0.0671","","","0.1789","0.2277","","","","","","1.052","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108914","5.0963","0.0011","10.1784","0.0011","13.823","0.01","90","","99.25","0.04","90","","707.7","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0683","0.0469","","","0.1","0.1147","","","","","","1.076","","","","has coordinates","271667","2022-01-01","04:19:34",""
"2108915","5.0956","0.001","10.1775","0.001","13.792","0.009","90","","99.13","0.04","90","","706.2","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0768","0.0512","","","0.1217","0.1404","","","","","","1.087","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108916","5.0851","0.0015","10.1654","0.0013","13.751","0.013","90","","98.93","0.06","90","","702.2","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0757","0.0486","","","0.1207","0.1413","","","","","","1.096","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108917","5.099","0.004","10.193","0.019","13.666","0.007","90","","98.65","0.06","90","","702.2","1.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1512","0.0661","","","0.1645","0.2292","","","","","","1.045","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108918","5.0608","0.0012","10.1526","0.001","13.677","0.01","90","","98.54","0.05","90","","694.9","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0839","0.0485","","","0.0921","0.1121","","","","","","1.153","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108919","5.036","0.002","10.162","0.002","13.54","0.02","90","","97.94","0.09","90","","686.3","1.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0912","0.0502","","","0.1221","0.1498","","","","","","1.063","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108920","5.024","0.005","10.158","0.004","13.43","0.04","90","","97.88","0.18","90","","679","2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1123","0.054","","","0.1291","0.1634","","","","","","1.053","","","","has coordinates","271667","2022-01-01","04:19:35",""
"2108921","5.028","0.006","10.152","0.006","13.36","0.05","90","","97.9","0.2","90","","675","3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1305","0.0589","","","0.1318","0.1732","","","","","","1.061","","","","has coordinates","271667","2022-01-01","04:19:35",""
"2108922","4.984","0.012","10.093","0.011","13.53","0.12","90","","99.3","0.4","90","","672","6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1463","0.0659","","","0.1318","0.1738","","","","","","1.098","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108923","5.0927","0.0002","10.2465","0.0003","13.6617","0.0004","88.714","0.003","98.962","0.003","92.48","0.003","703.45","0.04","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","2","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0479","0.034","","","0.0856","0.0889","","","","","","0.956","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108924","5.1532","0.0002","10.2613","0.0004","14.0623","0.0007","90","","100.401","0.005","90","","731.38","0.06","300","0.1","300","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0589","0.0402","","","0.1062","0.1198","","","","","","1.031","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108925","12.5085","0.0009","9.3166","0.0007","12.7894","0.001","90","","107.775","0.002","90","","1419.29","0.19","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Cu8 K5.13 Na10.87 O64 S16 -","- Cu8 K5.128 Na10.872 O64 S16 -","- Cu8 K5.128 Na10.872 O64 S16 -","1","0.25","RM5054","Siidra, Oleg I.; Charkin, Dmitry O.; Kovrugin, Vadim M.; Borisov, Artem S.","K(Na,K)Na~2~[Cu~2~(SO~4~)~4~]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways","Acta Crystallographica Section B","2021","77","6","1003","1011","10.1107/S2052520621010350","","","0.71073","MoKα","","0.046","0.0302","","","0.0696","0.0765","","","","","","1.022","","","","has coordinates,has Fobs","271668","2022-01-01","04:20:05",""