# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-03T17:14:32+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 C, Structural chemistry') 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
"2022286","6.241","0.0007","7.242","0.0008","16.709","0.002","84.408","0.009","89.142","0.009","65.933","0.008","686.02","0.14","125","","125","","","","","","","","","6","P -1","-P 1","2","1-Benzoyl-3-<i>o</i>-iodophenylthiourea","1-Benzoyl-3-(2-iodophenyl)thiourea","","- C14 H11 I N2 O S -","- C14 H11 I N2 O S -","- C28 H22 I2 N4 O2 S2 -","2","1","WP3011","Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław","The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas","Acta Crystallographica Section C","2021","77","1","11","19","10.1107/S2053229620015594","","","0.71073","MoKα","","0.0284","0.0276","","","0.0715","0.0721","","","","","","1.068","","","","has coordinates,has Fobs","261799","2021-02-05","14:53:26",""
"2022287","4.5639","0.0005","15.375","0.003","19.355","0.002","90","","91.404","0.009","90","","1357.7","0.3","125","","125","","","","","","","","","6","P 1 c 1","P -2yc","7","1-Benzoyl-3-<i>m</i>-iodophenylthiourea","1-Benzoyl-3-(3-iodophenyl)thiourea","","- C14 H11 I N2 O S -","- C14 H11 I N2 O S -","- C56 H44 I4 N8 O4 S4 -","4","2","WP3011","Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław","The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas","Acta Crystallographica Section C","2021","77","1","11","19","10.1107/S2053229620015594","","x-ray","0.71073","MoKα","","0.0583","0.0536","","","0.1381","0.1476","","","","","","1.07","","","","has coordinates,has Fobs","261799","2021-02-05","14:53:26",""
"2022288","4.4279","0.0005","13.0767","0.0014","13.441","0.0014","61.622","0.007","86.203","0.009","85.241","0.009","682.06","0.14","120","2","120","","","","","","","","","6","P -1","-P 1","2","1-Benzoyl-3-<i>p</i>-iodophenylthiourea","1-Benzoyl-3-(4-iodophenyl)thiourea","","- C14 H11 I N2 O S -","- C14 H11 I N2 O S -","- C28 H22 I2 N4 O2 S2 -","2","1","WP3011","Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław","The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas","Acta Crystallographica Section C","2021","77","1","11","19","10.1107/S2053229620015594","","","0.71073","MoKα","","0.0234","0.0209","","","0.0532","0.0542","","","","","","1.045","","","","has coordinates,has Fobs","261799","2021-02-05","14:53:26",""
"2022289","3.9592","0.0004","15.142","0.002","22.25","0.002","90","","95.183","0.008","90","","1328.4","0.3","120","","120","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","1-Benzoyl-3-<i>o</i>-bromophenylthiourea","1-Benzoyl-3-(2-bromophenyl)thiourea","","- C14 H11 Br N2 O S -","- C14 H11 Br N2 O S -","- C56 H44 Br4 N8 O4 S4 -","4","1","WP3011","Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław","The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas","Acta Crystallographica Section C","2021","77","1","11","19","10.1107/S2053229620015594","","x-ray","0.71073","MoKα","","0.0626","0.0492","","","0.127","0.145","","","","","","1.069","","","","has coordinates,has Fobs","261799","2021-02-05","14:53:26",""
"2022290","4.6404","0.0007","15.017","0.002","19.074","0.003","90","","91.052","0.012","90","","1328.9","0.3","125","","125","","","","","","","","","6","P 1 c 1","P -2yc","7","1-Benzoyl-3-<i>m</i>-bromophenylthiourea","1-Benzoyl-3-(3-bromophenyl)thiourea","","- C14 H11 Br N2 O S -","- C14 H11 Br N2 O S -","- C56 H44 Br4 N8 O4 S4 -","4","2","WP3011","Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław","The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas","Acta Crystallographica Section C","2021","77","1","11","19","10.1107/S2053229620015594","","x-ray","0.71073","MoKα","","0.0761","0.0656","","","0.1674","0.1832","","","","","","1.021","","","","has coordinates,has Fobs","261799","2021-02-05","14:53:26",""
"2022291","6.4618","0.0001","6.4618","0.0001","7.7333","0.0002","90","","90","","90","","322.903","0.011","296","2","296","2","","","","","","","","4","I -4 2 m","I -4 2","121","lithium lead silicon sulfide","Dilithium lead silicon tetrasulfide","","- Li2 Pb S4 Si -","- Li2 Pb S4 Si -","- Li4 Pb2 S8 Si2 -","2","0.125","KU3266","Stoyko, Stanislav S.; Craig, Andrew J.; Kotchey, Joshua W.; Aitken, Jennifer A.","Synthesis, crystal structure, and electronic structure of Li~2~PbSiS~4~: a quaternary thiosilicate with a compressed chalcopyrite-like structure","Acta Crystallographica Section C","2021","77","1","1","10","10.1107/S2053229620015338","","","0.71073","MoKα","","0.0157","0.0155","","","0.0278","0.0278","","","","","","1.011","","","","has coordinates,has Fobs","261800","2021-02-05","14:53:37",""
"2022292","4.4041","0.0004","27.8787","0.0018","9.3533","0.0008","90","","100.816","0.007","90","","1128","0.16","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole","","- C12 H11 N5 O -","- C12 H11 N5 O -","- C48 H44 N20 O4 -","4","1","QF3045","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Svitlana S.; Nikolaeva, Lyudmila L.; Bunyatyan, Natalya D.; Kovalenko, Sergiy M.","Conformational polymorphs of 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole","Acta Crystallographica Section C","2021","77","1","20","28","10.1107/S2053229620015508","","","0.71073","MoKα","","0.0912","0.0635","","","0.1568","0.1956","","","","","","1.042","","","","has coordinates,has Fobs","261802","2021-02-05","14:54:07",""
"2022293","12.2191","0.0013","8.1593","0.0009","22.788","0.002","90","","90","","90","","2271.9","0.4","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-Cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole","","- C12 H11 N5 O -","- C12 H11 N5 O -","- C96 H88 N40 O8 -","8","1","QF3045","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Svitlana S.; Nikolaeva, Lyudmila L.; Bunyatyan, Natalya D.; Kovalenko, Sergiy M.","Conformational polymorphs of 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole","Acta Crystallographica Section C","2021","77","1","20","28","10.1107/S2053229620015508","","","0.71073","MoKα","","0.085","0.0539","","","0.1326","0.1583","","","","","","1.046","","","","has coordinates,has Fobs","261802","2021-02-05","14:54:11",""
"2022297","3.9876","0.0005","10.6511","0.0013","25.107","0.002","90","","90","","90","","1066.4","0.2","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Methyl 4-amino-3-phenylisothiazole-5-carboxylate","","- C11 H10 N2 O2 S -","- C11 H10 N2 O2 S -","- C44 H40 N8 O8 S4 -","4","1","VP3011","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitriy V.; Bunyatyan, Natalya D.","Polymorphism of methyl 4-amino-3-phenylisothiazole-5-carboxylate: an experimental and theoretical study","Acta Crystallographica Section C","2021","77","1","40","48","10.1107/S2053229620016356","","","0.71073","MoKα","","0.0708","0.0551","","","0.1409","0.1609","","","","","","1.075","","","","has coordinates,has Fobs","261801","2021-02-05","14:53:46",""
"2022298","6.921","0.0009","7.2371","0.0017","42.396","0.008","90","","90","","90","","2123.5","0.7","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Methyl 4-amino-3-phenylisothiazole-5-carboxylate","","- C11 H10 N2 O2 S -","- C11 H10 N2 O2 S -","- C88 H80 N16 O16 S8 -","8","1","VP3011","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitriy V.; Bunyatyan, Natalya D.","Polymorphism of methyl 4-amino-3-phenylisothiazole-5-carboxylate: an experimental and theoretical study","Acta Crystallographica Section C","2021","77","1","40","48","10.1107/S2053229620016356","","","0.71073","MoKα","","0.09","0.0561","","","0.1291","0.146","","","","","","1.044","","","","has coordinates,has Fobs","261801","2021-02-05","14:53:46",""
"2022299","43.803","0.004","4.6835","0.0005","12.2643","0.001","90","","96.105","0.002","90","","2501.8","0.4","93","2","93","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Azanium 4-{[(2-hydroxyphenyl)methylidene]amino}benzoate","","- C14 H14 N2 O3 -","- C14 H14 N2 O3 -","- C112 H112 N16 O24 -","8","1","DG3013","Sugiyama, Haruki; Uekusa, Hidehiro","Two-step crystal‒crystal phase transformation of <i>N</i>-salicylidene-<i>p</i>-aminobenzoic acid by gas‒solid reaction with aqua‒ammonia vapour","Acta Crystallographica Section C","2021","77","1","56","60","10.1107/S2053229620016411","","","0.71075","MoKα","","0.0745","0.0571","","","0.1398","0.1547","","","","","","1.077","","","","has coordinates,has Fobs","260145","2020-12-24","05:53:54",""
"2022300","12.3039","0.0004","6.4431","0.0002","25.9547","0.0007","90","","94.145","0.003","90","","2052.18","0.11","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Trithiocyanuric acid‒2,2'-bipyridine (2/1)","1,3,5-Triazinane-2,4,6-trithione‒2,2'-bipyridine (2/1)","","- C16 H14 N8 S6 -","- C16 H14 N8 S6 -","- C64 H56 N32 S24 -","4","0.5","DG3012","Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin","Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms","Acta Crystallographica Section C","2021","77","1","49","55","10.1107/S2053229620016137","","","1.54184","CuKα","","0.0484","0.0438","","","0.1165","0.1195","","","","","","1.132","","","","has coordinates,has Fobs","260341","2021-01-01","08:38:35",""
"2022301","24.5777","0.0004","8.9406","0.0001","13.3772","0.0002","90","","93.313","0.002","90","","2934.59","0.07","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Trithiocyanuric acid‒4-methylbenzohydrazide (1/1)","1,3,5-Triazinane-2,4,6-trithione‒4-methylbenzohydrazide (1/1)","","- C11 H13 N5 O S3 -","- C11 H13 N5 O S3 -","- C88 H104 N40 O8 S24 -","8","2","DG3012","Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin","Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms","Acta Crystallographica Section C","2021","77","1","49","55","10.1107/S2053229620016137","","","1.54184","CuKα","","0.0453","0.0396","","","0.1051","0.1086","","","","","","1.048","","","","has coordinates,has Fobs","260341","2021-01-01","08:38:36",""
"2022302","13.7529","0.0008","6.6451","0.0004","12.2086","0.0009","90","","93.634","0.006","90","","1113.49","0.12","150","0.1","150","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4-{2-[(Pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine","","- C12 H10 N6 -","- C12 H10 N6 -","- C48 H40 N24 -","4","1","OP3008","Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin","Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand","Acta Crystallographica Section C","2021","77","1","29","39","10.1107/S2053229620016083","","x-ray","1.54184","CuKα","","0.06","0.0489","","","0.1249","0.1393","","","","","","1.037","","","","has coordinates,has Fobs","260342","2021-01-01","08:40:09",""
"2022303","30.503","0.004","8.8791","0.0011","15.4063","0.0017","90","","116.856","0.005","90","","3722.6","0.8","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(μ-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine)bis[dichloridozinc(II)] dichloromethane disolvate","","- C26 H24 Cl8 N12 Zn2 -","- C26 H24 Cl8 N12 Zn2 -","- C104 H96 Cl32 N48 Zn8 -","4","0.5","OP3008","Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin","Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand","Acta Crystallographica Section C","2021","77","1","29","39","10.1107/S2053229620016083","","","0.71073","MoKα","","0.0597","0.0452","","","0.1299","0.1393","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","260342","2021-01-01","08:40:09",""
"2022304","13.414","0.009","18.504","0.012","14.674","0.01","90","","105.834","0.009","90","","3504","4","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(μ-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine)bis[dichloridozinc(II)] chloroform monosolvate","","- C50 H42 Cl14 N24 Zn4 -","- C50 H42 Cl14 N24 Zn4 -","- C100 H84 Cl28 N48 Zn8 -","2","0.5","OP3008","Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin","Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand","Acta Crystallographica Section C","2021","77","1","29","39","10.1107/S2053229620016083","","","0.71073","MoKα","","0.0586","0.0378","","","0.09","0.0953","","","","","","0.959","","","","has coordinates,has disorder,has Fobs","260342","2021-01-01","08:40:10",""
"2022305","30.312","0.01","9.461","0.003","15.434","0.005","90","","114.625","0.004","90","","4024","2","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis(μ-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine)bis[diiodidozinc(II)] dichloromethane disolvate","","- C26 H24 Cl4 I4 N12 Zn2 -","- C26 H24 Cl4 I4 N12 Zn2 -","- C104 H96 Cl16 I16 N48 Zn8 -","4","0.5","OP3008","Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin","Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand","Acta Crystallographica Section C","2021","77","1","29","39","10.1107/S2053229620016083","","","0.71073","MoKα","","0.0671","0.0517","","","0.1658","0.1776","","","","","","1.071","","","","has coordinates,has disorder,has Fobs","260342","2021-01-01","08:40:10",""
"2022306","9.804","0.013","11.35","0.014","11.35","0.014","69.43","0.014","65.912","0.018","65.912","0.018","1026","2","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[[diiodidozinc(II)]-μ-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine] chloroform monosolvate]","","- C13 H11 Cl3 I2 N6 Zn -","- C13 H11 Cl3 I2 N6 Zn -","- C26 H22 Cl6 I4 N12 Zn2 -","2","1","OP3008","Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin","Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand","Acta Crystallographica Section C","2021","77","1","29","39","10.1107/S2053229620016083","","","0.71073","MoKα","","0.1638","0.1308","","","0.3222","0.3469","","","","","","1.228","","","","has coordinates,has disorder,has Fobs","260342","2021-01-01","08:40:10",""
"2022307","11.95","0.002","12.443","0.003","13.06","0.003","83.43","0.03","86.3","0.03","83.76","0.03","1915.1","0.7","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","[μ~2~-1,3-Bis(diphenylphosphanyl)propane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-iodido-di-μ~2~-iodido-[1-(pyridin-3-yl)ethan-1-one-κ<i>N</i>]tetracopper(I) dichloromethane disolvate","","- C70 H70 Cl4 Cu4 I4 N2 O2 P4 -","- C70 H70 Cl4 Cu4 I4 N2 O2 P4 -","- C70 H70 Cl4 Cu4 I4 N2 O2 P4 -","1","0.5","KY3202","Cao, Bing-Jun; Li, Ran; Huang, Xi-He","Synthesis, structure and photophysical properties of two tetranuclear copper(I) iodide complexes based on acetylpyridine and diphosphine mixed ligands","Acta Crystallographica Section C","2021","77","2","61","67","10.1107/S2053229620016745","","","0.71073","MoKα","","0.0843","0.0516","","","0.1063","0.1214","","","","","","1.025","","","","has coordinates,has Fobs","262766","2021-03-05","18:42:06",""
"2022308","11.981","0.002","12.996","0.003","13.23","0.003","62.49","0.03","68.32","0.03","83.71","0.03","1693.1","0.9","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","[μ~2~-1,3-Bis(diphenylphosphanyl)propane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-iodido-di-μ~2~-iodido-[1-(pyridin-4-yl)ethan-1-one-κ<i>N</i>]tetracopper(I)","","- C68 H66 Cu4 I4 N2 O2 P4 -","- C68 H66 Cu4 I4 N2 O2 P4 -","- C68 H66 Cu4 I4 N2 O2 P4 -","1","0.5","KY3202","Cao, Bing-Jun; Li, Ran; Huang, Xi-He","Synthesis, structure and photophysical properties of two tetranuclear copper(I) iodide complexes based on acetylpyridine and diphosphine mixed ligands","Acta Crystallographica Section C","2021","77","2","61","67","10.1107/S2053229620016745","","","0.71073","MoKα","","0.1266","0.0642","","","0.1254","0.1539","","","","","","1.038","","","","has coordinates,has Fobs","262766","2021-03-05","18:42:07",""
"2022309","10.9199","0.0003","13.1459","0.0003","17.8167","0.0005","90","","107.328","0.003","90","","2441.54","0.12","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(dipropylammonium) tetrachloridodimethylstannate(IV)","","- C14 H38 Cl4 N2 Sn -","- C14 H38 Cl4 N2 Sn -","- C56 H152 Cl16 N8 Sn4 -","4","1","CU3168","Sabbaghi, Fahimeh; As'habi, Azam; Saneei, Anahid; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Acharya, Sudarshan","Conformational analysis of two new organotin(IV) structures completed with a CSD survey","Acta Crystallographica Section C","2021","77","2","68","80","10.1107/S2053229620016502","","","0.71073","MoKα","","0.0412","0.0306","","","0.0655","0.0706","","","","","","1.061","","","","has coordinates,has Fobs","262765","2021-03-05","18:41:59",""
"2022310","15.4589","0.0004","8.1983","0.0003","20.6655","0.0006","90","","106.556","0.002","90","","2510.49","0.14","120","0.1","120","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","<i>trans</i>-Dichloridodimethylbis[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2-chlorobenzyl)phosphoric triamide]tin(IV)","","- C44 H48 Cl8 N6 O2 P2 Sn -","- C44 H48 Cl8 N6 O2 P2 Sn -","- C88 H96 Cl16 N12 O4 P4 Sn2 -","2","0.5","CU3168","Sabbaghi, Fahimeh; As'habi, Azam; Saneei, Anahid; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Acharya, Sudarshan","Conformational analysis of two new organotin(IV) structures completed with a CSD survey","Acta Crystallographica Section C","2021","77","2","68","80","10.1107/S2053229620016502","","x-ray","1.54184","CuKα","","0.0266","0.0234","","","0.0559","0.0581","","","","1.32","1.32","1.31","","","","has coordinates","262765","2021-03-05","18:41:59",""
"2022311","11.4069","0.0004","17.9819","0.0007","19.1565","0.0007","90","","90","","90","","3929.3","0.3","120","","120","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C22 H30 O4 -","- C22 H30 O4 -","- C176 H240 O32 -","8","2","","Skell, Jeffrey M.; Kahn, Michael; Foxman, Bruce M.","Δ^9^-Tetrahydrocannabinolic acid A, the precursor to Δ^9^-tetrahydrocannabinol (THC)","Acta Crystallographica Section C","2021","77","2","84","89","10.1107/S2053229621000280","","","0.71073","MoKα","","0.0357","0.0333","","0.0863","0.0838","0.0863","","","","","","0.9977","","","","has coordinates","262763","2021-03-05","18:41:44",""
"2022312","6.0581","0.0017","15.045","0.004","7.94","0.002","90","","90","","90","","723.7","0.3","120","2","120","2","","","","","","","","3","C m c e","-C 2ac 2","64","","Dicerium trialuminium tetragermanide","","- Al3 Ce2 Ge4 -","- Al3 Ce2 Ge4 -","- Al12 Ce8 Ge16 -","4","0.25","OV3145","Tobash, Paul; Bobev, Svilen","The structure of Ce~2~Al~3~Ge~4~ refined for the first time from single-crystal X-ray diffraction data","Acta Crystallographica Section C","2021","77","2","81","83","10.1107/S2053229621000383","","","0.71073","MoKα","","0.0245","0.0219","","","0.0492","0.05","","","","","","1.071","","","","has coordinates,has Fobs","262764","2021-03-05","18:41:50",""
"2022313","8.3359","0.0002","17.0987","0.0005","6.5405","0.0002","90","","110.687","0.002","90","","872.13","0.04","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Poly[aqua(μ~6~-benzene-1,2,4,5-tetracarboxylic acid-κ^8^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^5^:<i>O</i>^5'^)(μ-but-2-enedioato-κ^2^<i>O</i>^1^:<i>O</i>^4^)potassium(I)]","","- C14 H12 K2 O14 -","- C14 H12 K2 O14 -","- C28 H24 K4 O28 -","2","0.5","OC3008","Lifa, Said; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Merazig, Hocine","Alkali and alkaline earth coordination polymers constructed from benzene-1,2,4,5-tetracarboxylic acid and flexible dicarboxylate acid ligands: syntheses, structures and spectroscopic and thermal properties","Acta Crystallographica Section C","2021","77","2","90","99","10.1107/S2053229621000085","","x-ray","0.71073","MoKα","","0.0527","0.0405","","","0.1079","0.1195","","","","","","1.061","","","","has coordinates,has Fobs","262769","2021-03-05","18:42:30",""
"2022314","7.0691","0.0011","7.8482","0.0012","7.9767","0.0012","99.938","0.007","107.918","0.006","101.824","0.006","398.74","0.11","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","Poly[aqua(μ~8~-2,5-dicarboxybenzene-1,4-dicarboxylato-κ^12^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^2'^:<i>O</i>^4^:<i>O</i>^4'^,<i>O</i>^5^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^5'^)strontium(II)]","","- C12 H8 O14 Sr2 -","- C12 H8 O14 Sr2 -","- C12 H8 O14 Sr2 -","1","0.5","OC3008","Lifa, Said; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Merazig, Hocine","Alkali and alkaline earth coordination polymers constructed from benzene-1,2,4,5-tetracarboxylic acid and flexible dicarboxylate acid ligands: syntheses, structures and spectroscopic and thermal properties","Acta Crystallographica Section C","2021","77","2","90","99","10.1107/S2053229621000085","","x-ray","0.71073","MoKα","","0.0142","0.0134","","","0.0341","0.0343","","","","","","1.057","","","","has coordinates,has Fobs","262769","2021-03-05","18:42:30",""
"2022315","9.874","0.003","4.5259","0.0012","24.792","0.007","90","","94.393","0.005","90","","1104.7","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,2'-[(Pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}manganese(II)","","- C11 H15 N3 O2 -","- C11 H15 N3 O2 -","- C44 H60 N12 O8 -","4","1","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0953","0.0515","","","0.1282","0.1482","","","","","","1.06","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022316","12.9256","0.0018","14.278","0.002","17.022","0.002","75.82","0.002","78.056","0.002","73.644","0.002","2890.1","0.7","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Dichlorido{2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}manganese(II)","","- C11 H15 Cl2 Mn N3 O2 -","- C11 H15 Cl2 Mn N3 O2 -","- C88 H120 Cl16 Mn8 N24 O16 -","8","4","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0587","0.042","","","0.1086","0.1205","","","","","","1.045","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022317","7.2639","0.0012","24.655","0.004","9.471","0.0016","90","","98.994","0.003","90","","1675.3","0.5","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{μ-2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}bis[dithiocyanatomanganese(II)]","","- C26 H30 Mn2 N10 O4 S4 -","- C26 H30 Mn2 N10 O4 S4 -","- C52 H60 Mn4 N20 O8 S8 -","2","0.5","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0585","0.0386","","","0.0823","0.0918","","","","","","1.048","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022318","10.9211","0.0008","12.0382","0.0009","15.3331","0.0011","90","","109.83","0.001","90","","1896.3","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Chlorido{1,1'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-2-ol)}manganese(II) chloride monohydrate","","- C13 H23 Cl2 Mn N3 O4 -","- C13 H23 Cl2 Mn N3 O4 -","- C52 H92 Cl8 Mn4 N12 O16 -","4","1","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0579","0.0422","","","0.1074","0.1182","","","","","","1.029","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022319","14.4544","0.0006","8.6208","0.0004","16.9691","0.0007","90","","112.426","0.001","90","","1954.58","0.15","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","aquadichlorido{2,2'-dimethyl-2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-1-ol)}manganese(II) 0.3-hydrate","","- C15 H25.6 Cl2 Mn N3 O3.3 -","- C15 H25.6 Cl2 Mn N3 O3.3 -","- C60 H102.4 Cl8 Mn4 N12 O13.2 -","4","1","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0351","0.0293","","","0.0728","0.0758","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","262762","2021-03-05","18:41:34",""
"2022320","8.5916","0.0004","8.2974","0.0004","35.1501","0.0018","90","","91.731","0.001","90","","2504.6","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Dimethylformamide){2,2'-dimethyl-2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-1-ol)}dithiocyanatomanganese(II)","","- C20 H30 Mn N6 O3 S2 -","- C20 H30 Mn N6 O3 S2 -","- C80 H120 Mn4 N24 O12 S8 -","4","1","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0398","0.0298","","","0.0762","0.0884","","","","","","1.103","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022321","14.9551","0.0012","11.0509","0.0009","18.4767","0.0014","90","","100.043","0.001","90","","3006.8","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Dimethylformamide){2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(butan-1-ol)}dithiocyanatomanganese(II) dimethylformamide monosolvate","","- C23 H37 Mn N7 O4 S2 -","- C23 H37 Mn N7 O4 S2 -","- C92 H148 Mn4 N28 O16 S8 -","4","1","JX3060","McKee, Vickie; Kose, Muhammet","Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies","Acta Crystallographica Section C","2021","77","2","100","110","10.1107/S2053229621000395","","","0.71073","MoKα","","0.0664","0.0461","","","0.1207","0.1392","","","","","","1.063","","","","has coordinates,has Fobs","262762","2021-03-05","18:41:34",""
"2022322","29.76986","0.00018","8.91767","0.00004","14.70912","0.00008","90","","99.2973","0.0006","90","","3853.65","0.04","100","0.2","100","0.2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","<i>rtct</i>-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane","","- C24 H20 N4 -","- C24 H20 N4 -","- C192 H160 N32 -","8","1","OV3144","Santana, Carlos L.; Battle, Jessica D.; Unruh, Daniel K.; Groeneman, Ryan H.","Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane","Acta Crystallographica Section C","2021","77","2","111","115","10.1107/S2053229621000590","","x-ray","1.54184","CuKα","","0.04","0.0387","","","0.1007","0.1017","","","","","","1.034","","","","has coordinates,has Fobs","262768","2021-03-05","18:42:24",""
"2022323","13.8413","0.0001","8.9901","0.0001","21.868","0.0002","90","","103.683","0.001","90","","2643.91","0.04","100.2","0.7","100.2","0.7","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>rtct</i>-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane‒4,6-dichlorobenzene-1,3-diol‒water (1/1/1)","","- C30 H26 Cl2 N4 O3 -","- C30 H26 Cl2 N4 O3 -","- C120 H104 Cl8 N16 O12 -","4","1","OV3144","Santana, Carlos L.; Battle, Jessica D.; Unruh, Daniel K.; Groeneman, Ryan H.","Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane","Acta Crystallographica Section C","2021","77","2","111","115","10.1107/S2053229621000590","","x-ray","1.54184","CuKα","","0.0309","0.0296","","","0.0774","0.0783","","","","","","1.092","","","","has coordinates,has Fobs","262768","2021-03-05","18:42:24",""
"2022324","7.4532","0.00017","8.26902","0.00019","23.1876","0.0006","90","","97.362","0.002","90","","1417.29","0.06","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","Acriflavinium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1)","3,6-Diamino-10-methylacridin-10-ium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1)","","- C28 H23 N7 O13 -","- C28 H23 N7 O13 -","- C56 H46 N14 O26 -","2","1","EF3011","Marczak, Maria; Biereg, Kinga; Zadykowicz, Beata; Sikorski, Artur","Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-dinitrobenzoic acid","Acta Crystallographica Section C","2021","77","2","116","122","10.1107/S2053229621000681","","","0.71073","MoKα","","0.0353","0.0344","","","0.0894","0.0901","","","","","","1.059","","","","has coordinates,has Fobs","262767","2021-03-05","18:42:14",""
"2022325","5.72152","0.00009","7.90017","0.00017","20.2729","0.0004","90","","90","","90","","916.35","0.03","295","1","295","1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","2-Chloro-4-nitroanilinium bromide","","- C6 H6 Br Cl N2 O2 -","- C6 H6 Br Cl N2 O2 -","- C24 H24 Br4 Cl4 N8 O8 -","4","1","DV3005","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts","Acta Crystallographica Section C","2021","77","3","125","136","10.1107/S2053229621001455","","x-ray","0.71073","MoKα","","0.0366","0.0278","","","0.0598","0.0623","","","","","","1.127","","","","has coordinates,has Fobs","263878","2021-04-06","01:16:16",""
"2022326","16.1771","0.0006","4.95335","0.00016","12.8431","0.0005","90","","101.584","0.004","90","","1008.17","0.06","295","1","295","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-Chloro-4-nitroanilinium hydrogen sulfate","","- C6 H7 Cl N2 O6 S -","- C6 H7 Cl N2 O6 S -","- C24 H28 Cl4 N8 O24 S4 -","4","1","DV3005","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts","Acta Crystallographica Section C","2021","77","3","125","136","10.1107/S2053229621001455","","x-ray","0.71073","MoKα","","0.049","0.0359","","","0.0921","0.0991","","","","","","1.072","","","","has coordinates,has Fobs","263878","2021-04-06","01:16:17",""
"2022327","6.892","0.0002","7.7281","0.0003","8.921","0.0002","76.646","0.003","73.897","0.002","76.045","0.002","436.12","0.02","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","2-Methyl-6-nitroanilinium bromide","","- C7 H9 Br N2 O2 -","- C7 H9 Br N2 O2 -","- C14 H18 Br2 N4 O4 -","2","1","DV3005","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts","Acta Crystallographica Section C","2021","77","3","125","136","10.1107/S2053229621001455","","x-ray","0.71073","MoKα","","0.0342","0.0262","","","0.0585","0.0608","","","","","","1.109","","","","has coordinates,has Fobs","263878","2021-04-06","01:16:17",""
"2022328","7.084","0.0002","11.5247","0.0004","16.3921","0.0006","90","","98.738","0.003","90","","1322.73","0.08","295","1","295","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Methyl-6-nitroanilinium triiodide","","- C7 H9 I3 N2 O2 -","- C7 H9 I3 N2 O2 -","- C28 H36 I12 N8 O8 -","4","1","DV3005","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts","Acta Crystallographica Section C","2021","77","3","125","136","10.1107/S2053229621001455","","x-ray","0.71073","MoKα","","0.0787","0.0306","","","0.0551","0.0586","","","","","","0.8","","","","has coordinates,has Fobs","263878","2021-04-06","01:16:17",""
"2022329","7.0966","0.0005","8.3785","0.0008","17.5115","0.0018","90","","100.185","0.009","90","","1024.81","0.16","295","1","295","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Methyl-6-nitroanilinium hydrogen sulfate","","- C7 H10 N2 O6 S -","- C7 H10 N2 O6 S -","- C28 H40 N8 O24 S4 -","4","1","DV3005","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts","Acta Crystallographica Section C","2021","77","3","125","136","10.1107/S2053229621001455","","x-ray","0.71073","MoKα","","0.0568","0.0442","","","0.1317","0.1356","","","","","","1.067","","","","has coordinates,has Fobs","263878","2021-04-06","01:16:17",""
"2022330","10.575","0.003","17.149","0.005","10.615","0.003","90","","108.434","0.014","90","","1826.3","0.9","173","2","173.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-[4-(4,4,5,5-Tetramethyl-2-imidazoline-3-oxide-1-oxyl-2-yl)phenoxy]benzene-1,2-dicarbonitrile","","- C21 H19 N4 O3 -","- C21 H19 N4 O3 -","- C84 H76 N16 O12 -","4","1","EP3013","Fidan, Ismail; Onal, Emel; Hirel, Catherine","Nitroxide radicals appended to phthalonitriles: synthesis, structural characterization and photophysical properties","Acta Crystallographica Section C","2021","77","3","","","10.1107/S2053229621001832","","","0.71073","MoKα","","0.1115","0.0631","","","0.1539","0.1768","","","","","","1.061","","","","has coordinates,has Fobs","262155","2021-02-23","09:09:16",""
"2022331","7.631","0.002","10.877","0.002","36.025","0.008","90","","90","","90","","2990.2","1.2","130","","130","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1,1''-(Phenylphosphanediyl)bis{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-\ (acetyloxy)ethyl]ferrocene}","","- C34 H35 Fe2 O4 P -","- C34 H35 Fe2 O4 P -","- C136 H140 Fe8 O16 P4 -","4","1","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","","0.71073","MoKα","","0.0984","0.0653","","","0.1108","0.1221","","","","","","1.043","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022332","7.4923","0.0003","12.0133","0.0004","31.758","0.001","90","","90","","90","","2858.45","0.17","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","monohydroxymonoacetatephosphinesulfide","{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-(Acetyloxy)ethyl]ferrocen-1-yl}[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenyl-(<i>S</i>)-phosphane sulfide","","- C32 H31 Fe2 O2 P S -","- C32 H31 Fe2 O2 P S -","- C128 H124 Fe8 O8 P4 S4 -","4","1","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","x-ray","0.71073","MoKα","","0.0449","0.0321","","","0.0583","0.0615","","","","","","1.043","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022333","7.5285","0.0003","17.6463","0.0007","39.3333","0.0015","90","","90","","90","","5225.4","0.4","130","","130","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","monovinylmonohydroxyphosphinesulfide","[(2<i>S</i>~p~)-2-Ethenylferrocen-1-yl]{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-hydroxyethyl]ferrocen-1-yl}phenyl-(<i>S</i>)-phosphane sulfide","","- C30 H29 Fe2 O P S -","- C30 H29 Fe2 O P S -","- C240 H232 Fe16 O8 P8 S8 -","8","2","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","x-ray","0.71073","MoKα","","0.0747","0.0555","","","0.1256","0.1367","","","","","","1.037","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022334","7.8204","0.0011","17.835","0.003","20.394","0.002","90","","90","","90","","2844.5","0.7","130","","130","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","monohydroxymonoacetatephosphinesulfide","{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-(Acetyloxy)ethyl]ferrocen-1-yl}{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-hydroxyethyl]ferrocen-1-yl}phenyl-(<i>R</i>)-phosphane sulfide","","- C32 H33 Fe2 O3 P S -","- C32 H33 Fe2 O3 P S -","- C128 H132 Fe8 O12 P4 S4 -","4","1","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","x-ray","0.71073","MoKα","","0.1139","0.054","","","0.077","0.0928","","","","","","1.019","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022335","12.3578","0.0009","14.4342","0.001","17.4796","0.0015","90","","90","","90","","3117.9","0.4","130","","130","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","mono-N-benzylmonovinylphosphinesulfide","{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-Benzylamino)ethyl]ferrocen-1-yl}[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenyl-(<i>S</i>)-phosphane sulfide","","- C37 H36 Fe2 N P S -","- C37 H36 Fe2 N P S -","- C148 H144 Fe8 N4 P4 S4 -","4","1","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","x-ray","0.71073","MoKα","","0.0614","0.0404","","","0.0823","0.0905","","","","","","0.982","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022336","8.4709","0.0007","14.1401","0.0011","21.031","0.0017","90","","91.88","0.003","90","","2517.7","0.4","130","","130","","","","","","","","","5","P 1 21 1","P 2yb","4","","Bis[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenylphosphane sulfide","","- C30 H27 Fe2 P S -","- C30 H27 Fe2 P S -","- C120 H108 Fe8 P4 S4 -","4","2","ZO3008","Honegger, Philipp; Roller, Alexander; Widhalm, Michael","Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes","Acta Crystallographica Section C","2021","77","3","152","160","10.1107/S2053229621001996","","","0.71073","MoKα","","0.0359","0.0315","","","0.069","0.0714","","","","","","1.032","","","","has coordinates,has Fobs","263877","2021-04-06","01:16:07",""
"2022337","14.917","0.003","13.299","0.002","27.554","0.004","90","","104.074","0.005","90","","5302.1","1.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","tBudmxCr2Cl2","Di-μ-chlorido-{μ-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(II) diethyl ether monosolvate","","- C53 H66 Cl2 Cr2 N4 O2 -","- C53 H66 Cl2 Cr2 N4 O2 -","- C212 H264 Cl8 Cr8 N16 O8 -","4","1","YD3014","Carsch, Kurtis; Elder, Shelby E.; Dogutan, Dilek K.; Nocera, Daniel G.; Yang, Junyu; Zheng, Shao-Liang; Daniel, Timothy; Betley, Theodore A.","Syntheses and solid-state structures of two cofacial (bis)dipyrrin dichromium complexes in different charge states","Acta Crystallographica Section C","2021","77","3","161","166","10.1107/S2053229621001388","","","0.71073","MoKα","","0.0579","0.0469","","","0.1256","0.133","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","262294","2021-02-27","05:47:00",""
"2022338","17.554","0.002","16.64","0.003","22.267","0.003","90","","90.785","0.005","90","","6503.5","1.6","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","K2tBudmxCr2Cl2","Dipotassium di-μ-chlorido-{μ-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(I)‒tetrahydrofuran‒diethyl ether (1/0/5/0.5)","","- C65 H89 Cl2 Cr2 K2 N4 O5 -","- C65 H89 Cl2 Cr2 K2 N4 O5 -","- C260 H356 Cl8 Cr8 K8 N16 O20 -","4","1","YD3014","Carsch, Kurtis; Elder, Shelby E.; Dogutan, Dilek K.; Nocera, Daniel G.; Yang, Junyu; Zheng, Shao-Liang; Daniel, Timothy; Betley, Theodore A.","Syntheses and solid-state structures of two cofacial (bis)dipyrrin dichromium complexes in different charge states","Acta Crystallographica Section C","2021","77","3","161","166","10.1107/S2053229621001388","","","0.71073","MoKα","","0.0839","0.0667","","","0.1659","0.1741","","","","","","1.146","","","","has coordinates,has disorder,has Fobs","262294","2021-02-27","05:47:03",""
"2022340","12.6208","0.0012","15.6878","0.0015","4.8338","0.0005","90","","90","","90","","957.06","0.16","296","2","296","2","","","","","","","","3","P n n m","-P 2 2n","58","","Manganese cobalt germanide","","- Co32.32 Ge13.68 Mn28 -","- Co32.32 Ge13.68 Mn28 -","- Co32.32 Ge13.68 Mn28 -","1","0.125","EF3015","Shtender, Vitalii; Larsen, Simon R.; Sahlberg, Martin","Variants of the <i>X</i>-phase in the Mn‒Co‒Ge system","Acta Crystallographica Section C","2021","77","4","176","180","10.1107/S2053229621002370","","","0.71073","MoKα","","0.0359","0.0323","","","0.0779","0.0795","","","","","","1.219","","","","has coordinates,has Fobs","264983","2021-05-06","07:09:01",""
"2022341","12.6427","0.001","15.6725","0.0012","4.8374","0.0004","90","","90","","90","","958.5","0.13","296","2","296","2","","","","","","","","3","P n n m","-P 2 2n","58","","Manganese cobalt germanide","","- Co30.97 Ge13.25 Mn29.79 -","- Co30.96 Ge13.248 Mn29.792 -","- Co30.96 Ge13.248 Mn29.792 -","1","0.125","EF3015","Shtender, Vitalii; Larsen, Simon R.; Sahlberg, Martin","Variants of the <i>X</i>-phase in the Mn‒Co‒Ge system","Acta Crystallographica Section C","2021","77","4","176","180","10.1107/S2053229621002370","","","0.71073","MoKα","","0.0265","0.0219","","","0.0502","0.0515","","","","","","1.103","","","","has coordinates,has Fobs","264983","2021-05-06","07:09:01",""
"2022342","6.02813","0.00013","6.02813","0.00013","7.24883","0.00016","90","","90","","120","","228.12","0.009","293","2","293","2","","","","","","","","2","R 3 2 :H","R 3 2""","155","","Trinickel diselenide","","- Ni3 Se2 -","- Ni3 Se2 -","- Ni9 Se6 -","3","0.166667","EP3012","Unoki, Kohei; Yoshiasa, Akira; Kitahara, Ginga; Nishiayama, Tadao; Tokuda, Makoto; Sugiyama, Kazumasa; Nakatsuka, Akihiko","Crystal structure refinements of stoichiometric Ni~3~Se~2~ and NiSe","Acta Crystallographica Section C","2021","77","4","169","175","10.1107/S2053229621002187","","","0.71073","MoKα","","0.0204","0.0204","","","","0.0517","","","","","","1.37","","","","has coordinates,has Fobs","264984","2021-05-06","07:09:09",""
"2022343","3.66147","0.0001","3.66147","0.0001","5.35766","0.00016","90","","90","","120","","62.204","0.003","293","2","293","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","Nickel selenide","","- Ni Se -","- Ni Se -","- Ni2 Se2 -","2","0.0833333","EP3012","Unoki, Kohei; Yoshiasa, Akira; Kitahara, Ginga; Nishiayama, Tadao; Tokuda, Makoto; Sugiyama, Kazumasa; Nakatsuka, Akihiko","Crystal structure refinements of stoichiometric Ni~3~Se~2~ and NiSe","Acta Crystallographica Section C","2021","77","4","169","175","10.1107/S2053229621002187","","","0.71073","MoKα","","0.0193","0.0176","","","","0.0429","","","","","","1.238","","","","has coordinates,has Fobs","264984","2021-05-06","07:09:10",""
"2022344","7.5962","0.0003","11.4871","0.0004","9.0245","0.0004","90","","106.339","0.004","90","","755.66","0.05","297.22","0.1","297.22","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>trans</i>-Tetrachloridobis(diethyl ether-κ<i>O</i>)tungsten(IV)","","- C8 H20 Cl4 O2 W -","- C8 H20 Cl4 O2 W -","- C16 H40 Cl8 O4 W2 -","2","0.5","YP3213","Shaw, Thomas E.; Sattelberger, Alfred P.; Jurca, Titel","A 35-year-old mystery solved: a facile synthetic route and structural confirmation of tetrachlorobis(diethyl ether)tungsten(IV)","Acta Crystallographica Section C","2021","77","4","181","185","10.1107/S2053229621002412","","x-ray","0.71073","MoKα","","0.0427","0.0255","","","0.0529","0.0577","","","","","","1.013","","","","has coordinates","264982","2021-05-06","07:08:51",""
"2022345","11.6763","0.0001","7.2768","0.0001","22.3075","0.0001","90","","96.6429","0.0006","90","","1882.66","0.03","120","","120","","","","","","","","","5","P 1 21 1","P 2yb","4","","Diphenyl [(<i>S</i>)-(-)-α-4-dimethylbenzylamido]phosphate","","- C21 H22 N O3 P -","- C21 H22 N O3 P -","- C84 H88 N4 O12 P4 -","4","2","FP3087","Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska","Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides","Acta Crystallographica Section C","2021","77","4","186","196","10.1107/S2053229621002047","","","1.54184","CuKα","","0.037","0.0366","","0.0944","0.0936","0.0944","","","","","","0.9862","","","","has coordinates,has Fobs","263428","2021-03-30","04:51:43",""
"2022346","11.6739","0.0001","7.2783","0.0001","22.3071","0.0002","90","","96.638","0.0009","90","","1882.64","0.04","120","","120","","","","","","","","","5","P 1 21 1","P 2yb","4","","Diphenyl [(<i>S</i>)-(-)-α-4-dimethylbenzylamido]phosphate","","- C21 H22 N O3 P -","- C21 H22 N O3 P -","- C84 H88 N4 O12 P4 -","4","2","FP3087","Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska","Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides","Acta Crystallographica Section C","2021","77","4","186","196","10.1107/S2053229621002047","","","1.54184","CuKα","","0.0723","0.0718","","0.1824","0.1812","0.1824","","","","","","0.9842","","","","has coordinates,has Fobs","263428","2021-03-30","04:51:44",""
"2022347","4.9712","0.0001","20.1758","0.0002","22.7451","0.0003","90","","90","","90","","2281.29","0.06","120","","120","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","<i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>R</i>)-(+)-α-ethylbenzyl]phosphoric triamide","","- C25 H28 F2 N3 O2 P -","- C25 H28 F2 N3 O2 P -","- C100 H112 F8 N12 O8 P4 -","4","1","FP3087","Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska","Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides","Acta Crystallographica Section C","2021","77","4","186","196","10.1107/S2053229621002047","","","1.54184","CuKα","","0.031","0.0299","","0.0781","0.0773","0.0781","","","","","","0.916","","","","has coordinates,has Fobs","263428","2021-03-30","04:51:44",""
"2022348","5.1859","0.0001","11.8497","0.0001","9.6461","0.0001","90","","96.153","0.001","90","","589.351","0.014","223","2","223","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1<i>H</i>-1,2,4-Triazolium perchlorate","","- C2 H4 Cl N3 O4 -","- C2 H4 Cl N3 O4 -","- C8 H16 Cl4 N12 O16 -","4","1","WP3012","Kumasaki, Mieko; Gontani, Saori; Mori, Kanae; Matsumoto, Shinya; Inoue, Kazuki","Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate","Acta Crystallographica Section C","2021","77","5","197","201","10.1107/S2053229621003260","","x-ray","1.54184","CuKα","","0.0362","0.0347","","","0.0925","0.0942","","","","","","1.116","","","","has coordinates,has Fobs","266206","2021-06-06","16:15:38",""
"2022349","6.8378","0.0004","11.4334","0.0007","12.7595","0.0008","90","","90","","90","","997.53","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2'-Deoxycytidine","","- C9 H13 N3 O4 -","- C9 H13 N3 O4 -","- C36 H52 N12 O16 -","4","1","VP3014","Budow-Busse, Simone; Chai, Yingying; Müller, Sebastian Lars; Daniliuc, Constantin; Seela, Frank","The α-<small>D</small>-anomer of 2'-deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis","Acta Crystallographica Section C","2021","77","5","202","208","10.1107/S2053229621003430","","","1.54178","CuKα","","0.0257","0.0248","","","0.0601","0.0609","","","","","","1.124","","","","has coordinates,has Fobs","266207","2021-06-06","16:15:44",""
"2022350","9.4028","0.0001","25.1718","0.0002","15.5008","0.0001","90","","93.3046","0.0003","90","","3662.71","0.05","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Dibutylbis{(<i>E</i>)-2-hydroxy-5-[(3-methylphenyl)diazenyl]benzoato}tin(IV) cyclohexane hemisolvate","","- C39 H46 N4 O6 Sn -","- C39 H46 N4 O6 Sn -","- C156 H184 N16 O24 Sn4 -","4","1","OV3150","Linden, Anthony; Basu Baul, Tushar S.","Structural diversity among some dialkyltin(IV) benzoate and related derivatives","Acta Crystallographica Section C","2021","77","5","209","220","10.1107/S2053229621003545","","","0.71073","MoKα","","0.0781","0.0398","","","0.0944","0.1101","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","266200","2021-06-06","16:14:46",""
"2022351","13.6816","0.0001","12.5767","0.0001","22.5401","0.0002","90","","107.017","0.0006","90","","3708.65","0.05","160","2","160","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Dibenzylbis{(<i>E</i>)-5-[(4-bromophenyl)diazenyl]-2-hydroxybenzoato}tin(IV)","","- C40 H30 Br2 N4 O6 Sn -","- C40 H30 Br2 N4 O6 Sn -","- C160 H120 Br8 N16 O24 Sn4 -","4","1","OV3150","Linden, Anthony; Basu Baul, Tushar S.","Structural diversity among some dialkyltin(IV) benzoate and related derivatives","Acta Crystallographica Section C","2021","77","5","209","220","10.1107/S2053229621003545","","","0.71073","MoKα","","0.0479","0.0316","","","0.0691","0.0757","","","","","","1.043","","","","has coordinates,has Fobs","266200","2021-06-06","16:14:46",""
"2022352","23.653","0.0005","10.1034","0.0002","20.5952","0.0004","90","","115.072","0.0012","90","","4458.02","0.16","160","2","160","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Aquadibenzylbis(4-{(<i>E</i>)-[(Z)-4-hydroxypent-3-en-2-ylidene]amino}benzoato)tin(IV) benzene disolvate","","- C50 H52 N2 O7 Sn -","- C38 H40 N2 O7 Sn -","- C152 H160 N8 O28 Sn4 -","4","0.5","OV3150","Linden, Anthony; Basu Baul, Tushar S.","Structural diversity among some dialkyltin(IV) benzoate and related derivatives","Acta Crystallographica Section C","2021","77","5","209","220","10.1107/S2053229621003545","","","0.71073","MoKα","","0.0765","0.0559","","","0.137","0.1483","","","","","","1.047","","","","has coordinates,has Fobs","266200","2021-06-06","16:14:46",""
"2022353","11.8395","0.0001","24.2855","0.0003","17.3557","0.0002","90","","93.2962","0.0007","90","","4982","0.09","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Octabutyltetrakis{μ-(<i>E</i>)-4-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]benzoato}di-μ~3~-oxido-tetratin(IV) ethanol disolvate","","- C96 H136 N8 O16 Sn4 -","- C96 H136 N8 O16 Sn4 -","- C192 H272 N16 O32 Sn8 -","2","0.5","OV3150","Linden, Anthony; Basu Baul, Tushar S.","Structural diversity among some dialkyltin(IV) benzoate and related derivatives","Acta Crystallographica Section C","2021","77","5","209","220","10.1107/S2053229621003545","","","0.71073","MoKα","","0.0449","0.0331","","","0.0711","0.0765","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","266200","2021-06-06","16:14:46",""
"2022354","12.0054","0.0003","14.7309","0.0004","23.9132","0.0006","76.3707","0.0018","75.5206","0.0016","88.1609","0.0016","3977.81","0.18","160","2","160","2","","","","","","","","5","P -1","-P 1","2","","Octabutyltetrakis{(<i>E</i>)-3-[(2-hydroxybenzylidene)amino]propanoato}di-μ~3~-oxido-tetratin(IV)","","- C72 H112 N4 O14 Sn4 -","- C72 H112 N4 O14 Sn4 -","- C144 H224 N8 O28 Sn8 -","2","1","OV3150","Linden, Anthony; Basu Baul, Tushar S.","Structural diversity among some dialkyltin(IV) benzoate and related derivatives","Acta Crystallographica Section C","2021","77","5","209","220","10.1107/S2053229621003545","","","0.71073","MoKα","","0.1145","0.0464","","","0.0906","0.114","","","","","","1.021","","","","has coordinates,has Fobs","266200","2021-06-06","16:14:46",""
"2022355","9.4872","0.0013","10.7297","0.0014","25.92","0.002","89.116","0.003","87.262","0.003","89.258","0.002","2635","0.5","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[[aqua-μ~2~-bromido-di-μ~3~-hydroxido-methanoldinitratotetracopper(II)]-bis{μ~4~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}] nitrate]","","- C39 H64 Br Cu4 N5 O23 -","- C39 H64 Br Cu4 N5 O23 -","- C78 H128 Br2 Cu8 N10 O46 -","2","1","OV3146","Wang, Li-Fei; Liu, Xing-Gui; Meng, Mei-Mei; Xu, Yong-Kai; Zhu, Rui; Zhang, Rui; Lu, Zhen-Zhong; Huang, Wei","Three coordination polymers built by quaternary-ammonium-modified isophthalic acid","Acta Crystallographica Section C","2021","77","5","221","226","10.1107/S2053229621003296","","","0.71073","MoKα","","0.0917","0.0496","","","0.0862","0.0917","","","","","","1.046","","","","has coordinates,has Fobs","266201","2021-06-06","16:14:59",""
"2022356","9.0572","0.0007","10.6773","0.0008","26.743","0.002","90","","95.505","0.003","90","","2574.3","0.3","296","2","296","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","Poly[μ~3~-bromido-μ~2~-bromido-bromido-μ~3~-hydroxido-{μ~4~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}tricopper(II)]","","- C19 H29 Br3 Cu3 N O6 -","- C19 H29 Br3 Cu3 N O6 -","- C76 H116 Br12 Cu12 N4 O24 -","4","1","OV3146","Wang, Li-Fei; Liu, Xing-Gui; Meng, Mei-Mei; Xu, Yong-Kai; Zhu, Rui; Zhang, Rui; Lu, Zhen-Zhong; Huang, Wei","Three coordination polymers built by quaternary-ammonium-modified isophthalic acid","Acta Crystallographica Section C","2021","77","5","221","226","10.1107/S2053229621003296","","","0.71073","MoKα","","0.0575","0.0433","","","0.0886","0.0905","","","","","","1.451","","","","has coordinates,has Fobs","266201","2021-06-06","16:14:59",""
"2022357","11.5479","0.0007","14.7949","0.001","12.3782","0.0009","90","","99.813","0.002","90","","2083.9","0.2","290","","290","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[bromido{μ~3~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}zinc(II)]","","- C19 H28 Br N O5 Zn -","- C19 H28 Br N O5 Zn -","- C76 H112 Br4 N4 O20 Zn4 -","4","1","OV3146","Wang, Li-Fei; Liu, Xing-Gui; Meng, Mei-Mei; Xu, Yong-Kai; Zhu, Rui; Zhang, Rui; Lu, Zhen-Zhong; Huang, Wei","Three coordination polymers built by quaternary-ammonium-modified isophthalic acid","Acta Crystallographica Section C","2021","77","5","221","226","10.1107/S2053229621003296","","","0.71073","MoKα","","0.0418","0.0355","","","0.0924","0.0962","","","","","","1.068","","","","has coordinates,has Fobs","266201","2021-06-06","16:14:59",""
"2022358","10.7338","0.0009","10.7338","0.0009","10.7338","0.0009","90","","90","","90","","1236.69","0.18","293","2","293","2","","","","","","","","4","I -4 3 d","I -4bd 2c 3","220","","Dodecalithium trimagnesium trisilicon aluminium","","- Al0.33 Li4 Mg Si -","- Al0.33 Li4 Mg Si1.00333 -","- Al3.96 Li48 Mg12 Si12.04 -","12","0.25","YO3079","Pavlyuk, Volodymyr; Ciesielski, Wojciech; Kulawik, Damian; Pavlyuk, Nazar; Dmytriv, Grygoriy","Structural and enhanced hydrogen storage properties of the Li~12~Mg~3~Si~3~Al phase","Acta Crystallographica Section C","2021","77","5","227","234","10.1107/S2053229621004113","","","0.71073","MoKα","","0.0203","0.0184","","","0.0345","0.035","","","","","","1.019","","","","has coordinates,has Fobs","266203","2021-06-06","16:15:17",""
"2022363","9.8113","0.0004","9.8273","0.0004","16.6898","0.0005","91.454","0.003","106.989","0.003","101.534","0.003","1501.86","0.1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","Dichlorido[1-diphenylphosphinoyl-1'-(di-<i>tert</i>-butylphosphanyl)ferrocene-\ κ^2^<i>O</i>,<i>P</i>]cadmium(II)","","- C30 H36 Cd Cl2 Fe O P2 -","- C30 H36 Cd Cl2 Fe O P2 -","- C60 H72 Cd2 Cl4 Fe2 O2 P4 -","2","1","YD3016","Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.","Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands","Acta Crystallographica Section C","2021","77","5","240","248","10.1107/S2053229621004162","","","0.71073","MoKα","","0.0745","0.0498","","","0.0874","0.0986","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","266202","2021-06-06","16:15:10",""
"2022364","10.8762","0.0003","11.3163","0.0003","13.5343","0.0004","83.078","0.002","87.002","0.002","70.848","0.003","1561.97","0.08","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","Bis[μ-(<i>tert</i>-butyl)(1'-diphenylphosphinoylferrocen-1-yl)phosphinato-\ κ^3^<i>O</i>,<i>O</i>':<i>O</i>'']bis[chloridozinc(II)]","","- C52 H54 Cl2 Fe2 O6 P4 Zn2 -","- C52 H54 Cl2 Fe2 O6 P4 Zn2 -","- C52 H54 Cl2 Fe2 O6 P4 Zn2 -","1","0.5","YD3016","Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.","Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands","Acta Crystallographica Section C","2021","77","5","240","248","10.1107/S2053229621004162","","","0.71073","MoKα","","0.092","0.054","","","0.1066","0.1222","","","","","","1.004","","","","has coordinates,has disorder,has Fobs","266202","2021-06-06","16:15:10",""
"2022365","14.7589","0.0007","14.0445","0.0005","14.7141","0.0006","90","","116.982","0.0018","90","","2718","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,1'-Bis(di-<i>tert</i>-butylthiophosphinoyl)ferrocene","","- C26 H44 Fe P2 S2 -","- C26 H44 Fe P2 S2 -","- C104 H176 Fe4 P8 S8 -","4","1","YD3016","Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.","Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands","Acta Crystallographica Section C","2021","77","5","240","248","10.1107/S2053229621004162","","","0.71073","MoKα","","0.0668","0.0422","","","0.0828","0.0952","","","","","","1.019","","","","has coordinates,has Fobs","266202","2021-06-06","16:15:10",""
"2022366","8.2992","0.0006","21.6504","0.0018","9.9175","0.0007","90","","112.451","0.004","90","","1646.9","0.2","100","2","100","2","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","[1,1'-Bis(dicyclohexylphosphanyl)ferrocene-\ κ^2^<i>P</i>,<i>P</i>'][chlorido/cyanido(0.25/1.75)]zinc(II)","","- C35.75 H52 Cl0.25 Fe N1.75 P2 Zn -","- C35.718 H52 Cl0.282 Fe N1.718 P2 Zn -","- C71.436 H104 Cl0.564 Fe2 N3.436 P4 Zn2 -","2","0.5","YD3016","Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.","Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands","Acta Crystallographica Section C","2021","77","5","240","248","10.1107/S2053229621004162","","","0.71073","MoKα","","0.0591","0.0397","","","0.0852","0.0926","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","266202","2021-06-06","16:15:10",""
"2022367","6.2861","0.0005","7.5366","0.0006","13.4963","0.0011","90.547","0.001","100.667","0.001","113.489","0.001","573.81","0.08","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Trisodium europium octaborate","","- B8 Eu Na3 O15 -","- B8 Eu Na3 O15 -","- B16 Eu2 Na6 O30 -","2","1","KY3203","Bi, Wen-Yan; Wang, Wei; Zhang, Rui-Juan","New red phosphor Na~3~EuB~8~O~15~ with an open-window tubular structure","Acta Crystallographica Section C","2021","77","5","235","239","10.1107/S2053229621004071","","","0.71073","MoKα","","0.0263","0.0234","","","0.0534","0.0547","","","","","","1.065","","","","has coordinates,has Fobs","266205","2021-06-06","16:15:31",""
"2022368","6.088","0.003","7.826","0.003","8.623","0.003","79.8","0.03","72.96","0.03","80.62","0.03","383.9","0.3","160.15","","160.15","","","","","","","","","4","P -1","-P 1","2","","5-[(Prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine","","- C5 H7 N3 S2 -","- C5 H7 N3 S2 -","- C10 H14 N6 S4 -","2","1","VP3015","Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian","Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~]","Acta Crystallographica Section C","2021","77","5","249","256","10.1107/S2053229621004198","","","0.71073","MoKα","","0.0462","0.0406","","","0.1072","0.1128","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","266204","2021-06-06","16:15:25",""
"2022369","17.65","0.005","10.686","0.004","21.107","0.006","90","","90.15","0.03","90","","3981","2","99.98","0.1","100.15","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Di-μ~2~-chlorido-1:2κ^2^<i>Cl</i>;2:3κ^2^<i>Cl</i>-tetrakis[μ~2~-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2κ^2^<i>N</i>^4^:<i>N</i>^3^;1(η^2^),κ<i>N</i>^4^:2κ<i>N</i>^3^;2:3κ^2^<i>N</i>^3^:<i>N</i>^4^;2κ<i>N</i>^3^:3(η^2^),κ<i>N</i>^4^-dicopper(I)iron(II) tetrachloridoferrate(II)","","- C20 H28 Cl6 Cu2 Fe2 N12 S8 -","- C20 H28 Cl6 Cu2 Fe2 N12 S8 -","- C80 H112 Cl24 Cu8 Fe8 N48 S32 -","4","0.5","VP3015","Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian","Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~]","Acta Crystallographica Section C","2021","77","5","249","256","10.1107/S2053229621004198","","","0.71073","MoKα","","0.0314","0.0248","","","0.0555","0.0591","","","","","","1.069","","","","has coordinates,has Fobs","266204","2021-06-06","16:15:25",""
"2022370","3.8053","0.0002","14.661","0.0008","12.9396","0.0007","90","","97.32","0.006","90","","716.01","0.07","100.01","0.1","100.01","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H5 Br O3 -","- C7 H5 Br O3 -","- C28 H20 Br4 O12 -","4","1","","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.0485","0.0404","","","0.1027","0.1103","","","","","","1.044","","","","has coordinates","267275","2021-07-06","06:40:09",""
"2022371","6.9581","0.0007","7.1413","0.0008","8.0284","0.0009","81.959","0.01","73.812","0.01","71.352","0.01","362.44","0.07","100.01","0.1","100.01","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C7 H5 Br O3 -","- C7 H5 Br O3 -","- C14 H10 Br2 O6 -","2","1","","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.0279","0.0261","","","0.0667","0.0678","","","","","","1.019","","","","has coordinates","267275","2021-07-06","06:40:09",""
"2022372","10.3703","0.0004","10.9444","0.0004","14.8108","0.0006","90","","103.35","0.004","90","","1635.55","0.11","100.02","0.1","100.02","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C7 H4 Br2 O3 -","- C7 H4 Br2 O3 -","- C56 H32 Br16 O24 -","8","1","","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.0248","0.0228","","","0.0588","0.0598","","","","","","1.039","","","","has coordinates","267275","2021-07-06","06:40:09",""
"2022373","9.9325","0.0004","9.0196","0.0003","12.3942","0.0004","90","","93.844","0.003","90","","1107.86","0.07","100.01","0.1","100.01","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","11-Azaartemisinin‒5-bromosalicylic acid (1/1)","1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one; 5-bromosalicylic acid","","- C22 H28 Br N O7 -","- C22 H28 Br N O7 -","- C44 H56 Br2 N2 O14 -","2","1","DV3004","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.0395","0.0336","","","0.0587","0.0611","","","","","","1.018","","","","has coordinates,has Fobs","267275","2021-07-06","06:40:09",""
"2022374","9.522","0.00019","9.3214","0.0002","13.3453","0.0003","90","","99.6446","0.0019","90","","1167.77","0.04","100.01","0.1","100.01","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","11-Azaartemisinin‒3,5-bromosalicylic acid (1/1)","1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one; 3,5-dibromosalicylic acid","","- C22 H27 Br2 N O7 -","- C22 H27 Br2 N O7 -","- C44 H54 Br4 N2 O14 -","2","1","DV3004","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.033","0.0297","","","0.0646","0.0665","","","","","","1.034","","","","has coordinates,has Fobs","267275","2021-07-06","06:40:09",""
"2022375","11.0814","0.0002","9.28293","0.00018","11.1404","0.0002","90","","98.638","0.002","90","","1132.99","0.04","100.01","0.1","100.01","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","11-Azaartemisinin‒4-bromosalicylic acid (1/1)","1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one; 4-bromosalicylic acid","","- C22 H28 Br N O7 -","- C22 H28 Br N O7 -","- C44 H56 Br2 N2 O14 -","2","1","DV3004","Roy, Monalisa; Li, Keyao; Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.","Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids","Acta Crystallographica Section C","2021","77","6","262","270","10.1107/S2053229621004460","","x-ray","1.54184","CuKα","","0.0321","0.0293","","","0.0654","0.0676","","","","","","1.041","","","","has coordinates,has Fobs","267275","2021-07-06","06:40:09",""
"2022376","10.6631","0.0006","10.6631","0.0006","25.203","0.002","90","","90","","90","","2865.6","0.3","298","2","298","2","","","","","","","","5","P 43","P 4cw","78","","Poly[{μ-bis[4-(2-methylimidazol-1-yl)phenyl] ether-κ^2^<i>N</i>^3^:<i>N</i>^3'^}(μ-naphthalene-1,4-dicarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^4^,<i>O</i>^4'^)cadmium(II)]","","- C32 H24 Cd N4 O5 -","- C32 H24 Cd N4 O5 -","- C128 H96 Cd4 N16 O20 -","4","1","OV3147","Wu, Ji-Pei; Cheng, Yi-Chuan; Lu, Lei; Wang, Jun; Qiao, Shan-Bao","A fourfold interpenetrating three-dimensional cadmium(II) coordination polymer: synthesis, crystal structure and physical properties","Acta Crystallographica Section C","2021","77","6","257","261","10.1107/S2053229621004642","","","0.71073","MoKα","","0.0269","0.0255","","","0.0646","0.066","","","","","","1.1","","","","has coordinates,has Fobs","267276","2021-07-06","06:40:21",""
"2022378","7.653","0.0007","7.8066","0.0005","11.5939","0.0005","76.603","0.005","88.358","0.005","61.263","0.008","588.04","0.09","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis(2-nitrophenyl) selenide","","- C12 H8 N2 O4 Se -","- C12 H8 N2 O4 Se -","- C24 H16 N4 O8 Se2 -","2","1","ZO3004","Saravanan, Raju; Singh, Harkesh B.; Butcher, Ray J.","Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621005015","","","0.71073","MoKα","","0.0352","0.0321","","","0.0782","0.0797","","","","","","1.025","","","","has coordinates,has Fobs","265292","2021-05-18","06:47:08",""
"2022379","8.4557","0.0002","7.053","0.0002","18.0521","0.0005","90","","92.643","0.003","90","","1075.45","0.05","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Bis(2-aminophenyl) selenide","","- C12 H12 N2 Se -","- C12 H12 N2 Se -","- C48 H48 N8 Se4 -","4","1","ZO3004","Saravanan, Raju; Singh, Harkesh B.; Butcher, Ray J.","Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621005015","","","0.71073","MoKα","","0.0577","0.0475","","","0.1246","0.1324","","","","","","1.024","","","","has coordinates,has Fobs","265292","2021-05-18","06:47:08",""
"2022380","7.0048","0.0002","8.6062","0.0003","10.1392","0.0003","66.164","0.003","88.628","0.002","88.78","0.002","558.9","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","Bis(2-aminophenyl) telluride","","- C12 H12 N2 Te -","- C12 H12 N2 Te -","- C24 H24 N4 Te2 -","2","1","ZO3004","Saravanan, Raju; Singh, Harkesh B.; Butcher, Ray J.","Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621005015","","","0.71073","MoKα","","0.0252","0.0204","","","0.0474","0.049","","","","","","1.095","","","","has coordinates,has Fobs","265292","2021-05-18","06:47:09",""
"2022381","11.607","0.005","14.951","0.006","15.017","0.006","90","","100.287","0.007","90","","2564.1","1.8","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Poly[[diaqua[μ~6~-5,5'-methylenebis(2,4,6-trimethylbenzene-1,3-dicarboxylato)]dilead(II)] 2.5-hydrate]","","- C23 H29 O12.5 Pb2 -","- C23 H20 O10 Pb2 -","- C92 H80 O40 Pb8 -","4","1","","Sun, Yanwen; Chen, Zhen; Wang, Xiaozhong; Wang, Lei; Yang, Xue; Liang, Xiaoting; Fan, Shuangshuang; Zhang, Peiran","Novel Ba^2+^ and Pb^2+^ metal‒organic frameworks based on a semi-rigid tetracarboxylic acid: syntheses, structures, topologies and luminescence properties","Acta Crystallographica Section C","2021","77","6","291","298","10.1107/S2053229621005143","","","0.71073","MoKα","","0.1295","0.0623","","","0.1481","0.1653","","","","","","0.902","","","","has coordinates,has Fobs","267274","2021-07-06","06:39:57",""
"2022382","15.826","0.004","13.033","0.003","16.03","0.004","90","","93.074","0.004","90","","3301.6","1.4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[di-μ-aqua-diaqua(dimethylformamide)[μ~7~-5,5'-methylenebis(2,4,6-trimethylbenzene-1,3-dicarboxylato)]dibarium(II)] trihydrate]","","- C26 H41 Ba2 N O16 -","- C26 H39 Ba2 N O16 -","- C104 H156 Ba8 N4 O64 -","4","1","DG3016","Sun, Yanwen; Chen, Zhen; Wang, Xiaozhong; Wang, Lei; Yang, Xue; Liang, Xiaoting; Fan, Shuangshuang; Zhang, Peiran","Novel Ba^2+^ and Pb^2+^ metal‒organic frameworks based on a semi-rigid tetracarboxylic acid: syntheses, structures, topologies and luminescence properties","Acta Crystallographica Section C","2021","77","6","291","298","10.1107/S2053229621005143","","","0.71073","MoKα","","0.0382","0.0315","","","0.079","0.0823","","","","","","1.064","","","","has coordinates,has Fobs","267274","2021-07-06","06:39:58",""
"2022383","11.675","0.0007","8.6138","0.0005","14.1504","0.0008","90","","90.075","0.002","90","","1423.05","0.14","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-Allyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one","3-Hydroxy-3-(6-oxocyclohex-1-en-1-yl)-1-(prop-2-en-1-yl)indol-2-one","","- C17 H17 N O3 -","- C17 H17 N O3 -","- C68 H68 N4 O12 -","4","1","EF3014","Bargavi, Srinivasan; Gouthaman, Siddan; Sugunalakshmi, Madurai; Lakshmi, Srinivasakannan","Synthesis, spectroscopic investigation, crystal structure analysis, quantum chemical study, biological activity and molecular docking of three isatin derivatives","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621004940","","","0.71073","MoKα","","0.0661","0.0512","","","0.1202","0.1349","","","","","","1.127","","","","has coordinates,has disorder,has Fobs","265536","2021-05-27","05:11:02",""
"2022384","8.9227","0.0006","12.8741","0.0006","12.5994","0.0008","90","","93.897","0.003","90","","1443.97","0.15","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Ethyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one","","- C16 H17 N O3 -","- C16 H17 N O3 -","- C64 H68 N4 O12 -","4","1","EF3014","Bargavi, Srinivasan; Gouthaman, Siddan; Sugunalakshmi, Madurai; Lakshmi, Srinivasakannan","Synthesis, spectroscopic investigation, crystal structure analysis, quantum chemical study, biological activity and molecular docking of three isatin derivatives","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621004940","","","0.71073","MoKα","","0.0775","0.0445","","","0.0981","0.1175","","","","","","1.016","","","","has coordinates,has disorder,has Fobs","265536","2021-05-27","05:11:02",""
"2022385","7.896","0.0003","19.6458","0.0008","9.1088","0.0003","90","","90","","90","","1412.99","0.09","296","2","296","2","","","","","","","","5","P n a 21","P 2c -2n","33","","5-Bromo-3-hydroxy-1-methyl-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one","","- C15 H14 Br N O3 -","- C15 H14 Br N O3 -","- C60 H56 Br4 N4 O12 -","4","1","EF3014","Bargavi, Srinivasan; Gouthaman, Siddan; Sugunalakshmi, Madurai; Lakshmi, Srinivasakannan","Synthesis, spectroscopic investigation, crystal structure analysis, quantum chemical study, biological activity and molecular docking of three isatin derivatives","Acta Crystallographica Section C","2021","77","6","","","10.1107/S2053229621004940","","","0.71073","MoKα","","0.0367","0.0331","","","0.0971","0.1013","","","","","","1.134","","","","has coordinates,has Fobs","265536","2021-05-27","05:11:03",""
"2022387","9.7713","0.0003","11.8827","0.0004","16.0872","0.0006","85.185","0.001","80.369","0.001","69.634","0.001","1725.76","0.1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","Iodido(thiourea-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I)","","- C37 H34 Cu I N2 P2 S -","- C37 H34 Cu I N2 P2 S -","- C74 H68 Cu2 I2 N4 P4 S2 -","2","1","ZO3011","Liang, Yu; Wang, Jian-Teng; Song, Li; Dai, Ding-Qiu; Wang, You-Yu; Chai, Wen-Xiang","Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP~2~S-containing cuprous complexes","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621005696","","","0.71073","MoKα","","0.0292","0.0279","","","0.0738","0.0745","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","266252","2021-06-08","05:10:53",""
"2022388","10.9718","0.0003","15.9975","0.0004","44.0539","0.0012","90","","95.2989","0.0009","90","","7699.4","0.4","170","2","170.01","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","(2,3-Dihydrobenzimidazole-2-thione-κ<i>S</i>)iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)","","- C43 H36 Cu I N2 P2 S -","- C43 H36 Cu I N2 P2 S -","- C344 H288 Cu8 I8 N16 P16 S8 -","8","2","ZO3011","Liang, Yu; Wang, Jian-Teng; Song, Li; Dai, Ding-Qiu; Wang, You-Yu; Chai, Wen-Xiang","Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP~2~S-containing cuprous complexes","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621005696","","","0.71073","MoKα","","0.0276","0.0233","","","0.0511","0.0531","","","","","","1.049","","","","has coordinates,has Fobs","266252","2021-06-08","05:10:54",""
"2022389","7.4115","0.0004","8.5345","0.0004","10.779","0.0005","89.682","0.004","72.145","0.005","71.405","0.005","611.87","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Dichlorido[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]zinc(II)","","- C10 H11 Cl2 N3 Zn -","- C10 H11 Cl2 N3 Zn -","- C20 H22 Cl4 N6 Zn2 -","2","1","WP3016","Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta","Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing","Acta Crystallographica Section C Structural Chemistry","2021","77","7","","","10.1107/S2053229621005374","","x-ray","0.71073","MoKα","","0.0268","0.0236","","","0.0642","0.0671","","","","","","1.015","","","","has coordinates,has Fobs","266253","2021-06-08","05:11:42",""
"2022390","12.2306","0.0011","13.2638","0.001","14.056","0.0014","90","","100.981","0.008","90","","2238.5","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Aquachloridobis[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]nickel(II) chloride monohydrate","","- C20 H26 Cl2 N6 Ni O2 -","- C20 H26 Cl2 N6 Ni O2 -","- C80 H104 Cl8 N24 Ni4 O8 -","4","1","WP3016","Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta","Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing","Acta Crystallographica Section C Structural Chemistry","2021","77","7","","","10.1107/S2053229621005374","","","0.71073","MoKα","","0.0893","0.0522","","","0.0923","0.1085","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","266253","2021-06-08","05:11:43",""
"2022391","9.2252","0.0018","16.937","0.003","17.274","0.004","96.37","0.03","92.39","0.03","93.26","0.03","2674.9","1","100","","296.15","","","","","","","","","7","P -1","-P 1","2","","Poly[sodium [tetraaquahydroxidopentaoxido\ bis(μ-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetraacetato)trieuropium(III)] chloride hydrate]","","- C32 H72.64 Cl Eu3 N8 Na O32.04 -","- C32 H73.54 Cl Eu3 N8 Na O31.86 -","- C64 H147.08 Cl2 Eu6 N16 Na2 O63.72 -","2","1","YD3018","Thomsen, Maria Storm; Madsen, Anders Ø.; Sørensen, Thomas Just","Crystal structure and optical properties of a two-sited Eu^III^ compound: an Eu^III^ ion coordinated by two [Eu^III^(DOTA)]^{-^} complexes (DOTA is 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate)","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621005647","","","0.71073","MoKα","","0.0813","0.0622","","","0.1576","0.1707","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","266390","2021-06-11","05:04:56",""
"2022392","9.99","0.003","10.7","0.004","11.016","0.004","80.865","0.016","73.669","0.019","82.3","0.02","1110.7","0.7","113.15","","113.15","","","","","","","","","3","P -1","-P 1","2","","3,3-Bis(naphthalen-1-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran","","- C33 H22 O -","- C33 H22 O -","- C66 H44 O2 -","2","1","CU3171","Shi, Linqi; Sun, Zipei; Tian, Jiajie; Huang, Yaodong; Meng, Jiben","Study of naphthopyran derivatives: structure and photochromic properties in solution and in polymer film","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621005969","","","0.71073","MoKα","","0.067","0.0404","","","0.0857","0.0927","","","","","","1.021","","","","has coordinates","266525","2021-06-17","05:19:00",""
"2022393","10.96","0.004","23.88","0.008","20.385","0.007","90","","103.941","0.005","90","","5178","3","113","2","113.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3,3-Bis([1,1'-biphenyl]-4-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran","","- C37 H26 O -","- C37 H26 O -","- C296 H208 O8 -","8","2","CU3171","Shi, Linqi; Sun, Zipei; Tian, Jiajie; Huang, Yaodong; Meng, Jiben","Study of naphthopyran derivatives: structure and photochromic properties in solution and in polymer film","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621005969","","","0.71073","MoKα","","0.0855","0.0667","","","0.1776","0.192","","","","","","1.107","","","","has coordinates","266525","2021-06-17","05:19:00",""
"2022394","19.1347","0.0005","9.1227","0.0003","18.7937","0.0005","90","","102.092","0.002","90","","3207.84","0.16","150","2","150","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","μ-Oxido-bis[dichloridotris(tetrahydrofuran-κ<i>O</i>)titanium(III)]","","- C24 H48 Cl4 O7 Ti2 -","- C24 H48 Cl4 O7 Ti2 -","- C96 H192 Cl16 O28 Ti8 -","4","0.5","DG3018","Bloomfield, Hannah R.; Hollett, Joshua W.; Ritch, Jamie S.","Crystal structure and computational study of an oxo-bridged bis-titanium(III) complex","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621006094","","","0.71073","MoKα","","0.1102","0.0727","","","0.1249","0.138","","","","","","1.131","","","","has coordinates,has disorder,has Fobs","266589","2021-06-21","04:21:42",""
"2022395","11.062","0.004","8.369","0.003","27.406","0.006","90","","92.44","0.03","90","","2534.9","1.4","173","2","173","2","","","","","","","","6","C 1 c 1","C -2yc","9","","Aquabromidobis[4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]copper(II) bromide trihydrate","","- C16 H22 Br2 Cu N14 O4 -","- C16 H22 Br2 Cu N14 O4 -","- C64 H88 Br8 Cu4 N56 O16 -","4","1","JX3062","Parisi, Emmanuele; Centore, Roberto","Stabilization of an elusive tautomer by metal coordination","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621006203","","x-ray","0.71073","MoKα","","0.0374","0.0327","","","0.0781","0.0808","","","","","","1.043","","","","has coordinates,has Fobs","266663","2021-06-24","04:49:29",""
"2022396","8.396","0.002","12.305","0.003","12.724","0.003","112.53","0.02","107.78","0.03","92.16","0.02","1138.2","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Dibromido[4-methyl-7-(pyrazin-2-yl)-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole][4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]zinc(II) monohydrate","","- C16 H16 Br2 N14 O Zn -","- C16 H16 Br2 N14 O Zn -","- C32 H32 Br4 N28 O2 Zn2 -","2","1","JX3062","Parisi, Emmanuele; Centore, Roberto","Stabilization of an elusive tautomer by metal coordination","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621006203","","x-ray","0.71073","MoKα","","0.0773","0.0466","","","0.1213","0.1362","","","","","","1.089","","","","has coordinates,has Fobs","266663","2021-06-24","04:49:30",""
"2022397","13.4563","0.0012","10.7847","0.0009","15.5656","0.0013","90","","104.341","0.009","90","","2188.5","0.3","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Chloro-2-(2,6-diisopropylphenyl)-4,4-dimethyl-2-azaspiro[5.5]undecane-3,5-dione","","- C24 H34 Cl N O2 -","- C24 H34 Cl N O2 -","- C96 H136 Cl4 N4 O8 -","4","1","OV3151","Hudnall, Todd W.; Reinheimer, Eric W.; Dorsey, Christopher L.","Synthesis, crystal structure determination, and spectroscopic analyses of 1-chloro-2-(2,6-diisopropylphenyl)-4,4-dimethyl-2-azaspiro[5.5]undecane-3,5-dione: an unyielding precursor to a cyclic (alkyl)(amido)carbene","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621006173","","x-ray","0.71073","MoKα","","0.0826","0.0489","","","0.1036","0.1198","","","","","","1.022","","","","has coordinates,has Fobs","266714","2021-06-26","05:42:16",""
"2022398","21.9761","0.0014","13.9179","0.0009","16.209","0.001","90","","111.189","0.002","90","","4622.5","0.5","200","2","200.15","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Sodium-serinol hexatungstoanitimonate","","- C6 H56 N2 Na5 O46 Sb W6 -","- C6 H56 N2 Na5 O46 Sb W6 -","- C24 H224 N8 Na20 O184 Sb4 W24 -","4","0.5","KY3204","Sifaki, Kleanthi; Gumerova, Nadiia I.; Giester, Gerald; Rompel, Annette","Synthesis and characterization of the Anderson‒Evans tungstoantimonate [Na~5~(H~2~O)~18~{(HOCH~2~)~2~CHNH~3~}~2~][SbW~6~O~24~]","Acta Crystallographica Section C","2021","77","7","","","10.1107/S2053229621006239","","","0.71073","MoKα","","0.0156","0.0131","","","0.0243","0.0246","","","","","","1.151","","","","has coordinates,has disorder,has Fobs","266767","2021-06-29","05:24:50",""
"2022399","10.5897","0.0002","22.8595","0.0005","14.3102","0.0003","90","","92.524","0.002","90","","3460.78","0.12","136","2","136","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Tris[dimethyl 5-({1-[(pyridin-2-yl-κ<i>N</i>)carbamoyl-κ<i>O</i>]ethyl}carbamoyl)benzene-1,3-dicarboxylate]zinc(II) dinitrate acetonitrile trisolvate","","- C63 H66 N14 O24 Zn -","- C63 H66 N14 O24 Zn -","- C126 H132 N28 O48 Zn2 -","2","1","EF3020","Perić, Berislav; Kokan, Zoran; Kirin, Srećko I.","Induction of Λ-helicity in a zinc complex with an alanine-appended aminopyridine ligand","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621006471","","","1.54184","CuKα","","0.0576","0.0538","","","0.1511","0.1549","","","","","","1.111","","","","has coordinates,has Fobs","267370","2021-07-08","05:16:17",""
"2022400","8.9645","0.0001","33.8111","0.0001","9.2237","0.0001","90","","98.698","0.001","90","","2763.55","0.04","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-[3-(3'-Methyl-2',4'-dioxospiro[fluorene-9,5'-imidazolidin]-1'-yl)propyl]-4-phenylpiperazine-1,4-diium dichloride monohydrate","","- C29 H34 Cl2 N4 O3 -","- C29 H34 Cl2 N4 O3 -","- C116 H136 Cl8 N16 O12 -","4","1","KY3205","Żesławska, Ewa; Szymańska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621006756","","x-ray","1.54184","CuKα","","0.0356","0.034","","","0.093","0.0943","","","","","","1.07","","","","has coordinates,has Fobs","267419","2021-07-09","04:43:27",""
"2022401","21.7033","0.0005","7.219","0.0002","16.821","0.0004","90","","103.464","0.002","90","","2563.02","0.11","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3'-Methyl-1'-{3-[4-(4-nitrophenyl)piperazin-1-yl]propyl}spiro[fluorene-9,5'-\ imidazolidine]-2',4'-dione monohydrate","","- C29 H31 N5 O5 -","- C29 H31 N5 O5 -","- C116 H124 N20 O20 -","4","1","KY3205","Żesławska, Ewa; Szymańska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621006756","","x-ray","0.71073","MoKα","","0.0685","0.049","","","0.119","0.1286","","","","","","1.026","","","","has coordinates,has Fobs","267419","2021-07-09","04:43:28",""
"2022402","8.8799","0.0002","23.555","0.0005","13.2498","0.0003","90","","99.072","0.003","90","","2736.74","0.11","130","2","130","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3'-Methyl-1'-{5-[4-(4-nitrophenyl)piperazin-1-yl]pentyl}spiro[fluorene-9,5'-imidazolidine]-2',4'-dione","","- C31 H33 N5 O4 -","- C31 H33 N5 O4 -","- C124 H132 N20 O16 -","4","1","KY3205","Żesławska, Ewa; Szymańska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621006756","","x-ray","0.71073","MoKα","","0.0882","0.054","","","0.1263","0.1449","","","","","","1.053","","","","has coordinates,has Fobs","267419","2021-07-09","04:43:28",""
"2022403","11.8717","0.0001","33.6944","0.0003","7.6888","0.0001","90","","102.259","0.001","90","","3005.46","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Benzyl-4-[5-(3'-methyl-2',4'-dioxospiro[fluorene-9,5'-imidazolidin]-1'-yl)pentyl]piperazine-1,4-diium dichloride 0.613-hydrate","","- C32 H39.23 Cl2 N4 O2.61 -","- C32 H39.226 Cl2 N4 O2.613 -","- C128 H156.904 Cl8 N16 O10.452 -","4","1","KY3205","Żesławska, Ewa; Szymańska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621006756","","x-ray","1.54184","CuKα","","0.0394","0.0337","","","0.0838","0.0869","","","","","","1.032","","","","has coordinates,has Fobs","267419","2021-07-09","04:43:28",""
"2022404","9.8898","0.0001","15.8351","0.0002","16.4327","0.0001","111.84","0.001","99.655","0.001","104.689","0.001","2210.08","0.05","150","0.1","150","0.1","","","","","","","","4","P -1","-P 1","2","","1,3,5-Triazinane-2,4,6-trithione‒4-(pyridin-4-ylsulfanyl)pyridine‒1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1)","","- C36 H30 N12 S12 -","- C36 H30 N12 S12 -","- C72 H60 N24 S24 -","2","1","VP3018","Wzgarda-Raj, Kinga; Ksiażkiewicz, Olga; Palusiak, Marcin","A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and trithiocyanuric acid","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621007208","","","1.54184","CuKα","","0.0415","0.0395","","","0.104","0.1052","","","","","","1.06","","","","has coordinates,has Fobs","267665","2021-07-21","05:12:47",""
"2022405","8.0037","0.0004","12.1365","0.0006","13.4922","0.0006","104.697","0.001","103.023","0.001","106.619","0.001","1150.3","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","2-(2-{4,5-Dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine","","- C30 H17 F3 N2 O2 -","- C30 H17 F3 N2 O2 -","- C60 H34 F6 N4 O4 -","2","1","OV3152","Bosch, Eric; Bowling, Nathan P.; Oburn, Shalisa M.","Conformational control through co-operative nonconventional C—H···N hydrogen bonds","Acta Crystallographica Section C","2021","77","8","","","10.1107/S2053229621007427","","","0.71073","MoKα","","0.0645","0.0498","","","0.1265","0.1372","","","","","","1.038","","","","has coordinates,has Fobs","267764","2021-07-27","05:09:23",""
"2022406","13.7349","0.0011","5.0575","0.0004","16.08","0.0012","90","","109.02","0.007","90","","1056","0.15","120","2","120","2","","","","","","","","3","I 1 2 1","I 2y","5","","Isopropyl 3-deoxy-α-<it>D</it>-<i>ribo</i>-hexopyranoside","","- C9 H18 O5 -","- C9 H18 O5 -","- C36 H72 O20 -","4","1","QF3048","Lin, Jieye; Oliver, Allen G.; Meredith, Reagan J.; Carmichael, Ian; Serianni, Anthony S.","Isopropyl 3-deoxy-α-<small>D</small>-<i>ribo</i>-hexopyranoside (isopropyl 3-deoxy-α-<small>D</small>-glucopyranoside): evaluating trends in structural parameters","Acta Crystallographica Section C","2021","77","8","","","10.1107/S205322962100749X","","","1.54184","CuKα","","0.0431","0.0413","","","0.1028","0.1049","","","","","","1.075","","","","has coordinates,has Fobs","267784","2021-07-28","05:29:56",""
"2022407","8.144","0.0005","8.4565","0.0005","14.9945","0.0008","87.549","0.002","79.926","0.002","68.467","0.002","945.52","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-5-fluoro-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid","","- C23 H21 F N2 O4 -","- C23 H21 F N2 O4 -","- C46 H42 F2 N4 O8 -","2","1","KY3207","Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene","Acta Crystallographica Section C Structural Chemistry","2021","77","9","","","10.1107/S2053229621007142","","","0.71073","MoKα","","0.0503","0.0373","","","0.086","0.0953","","","","","","1.042","","","","has coordinates,has Fobs","267986","2021-08-07","04:20:06",""
"2022408","8.1874","0.0006","8.5015","0.0006","15.5775","0.0012","85.775","0.003","77.641","0.003","68.022","0.002","982.15","0.13","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-5-methyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid","","- C24 H24 N2 O4 -","- C24 H24 N2 O4 -","- C48 H48 N4 O8 -","2","1","KY3207","Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene","Acta Crystallographica Section C Structural Chemistry","2021","77","9","","","10.1107/S2053229621007142","","","0.71073","MoKα","","0.053","0.0396","","","0.0908","0.0976","","","","","","1.029","","","","has coordinates,has Fobs","267986","2021-08-07","04:20:07",""
"2022409","8.6535","0.0004","9.2064","0.0004","14.4327","0.0006","72.66","0.001","74.539","0.001","65.93","0.002","988.16","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-1-methyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid","","- C24 H24 N2 O4 -","- C24 H24 N2 O4 -","- C48 H48 N4 O8 -","2","1","KY3207","Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene","Acta Crystallographica Section C Structural Chemistry","2021","77","9","","","10.1107/S2053229621007142","","","0.71073","MoKα","","0.0488","0.0385","","","0.0914","0.0982","","","","","","1.035","","","","has coordinates,has Fobs","267986","2021-08-07","04:20:07",""
"2022410","8.7914","0.0009","9.3155","0.001","14.6188","0.0015","73.437","0.004","76.259","0.004","64.156","0.003","1023.83","0.19","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-5-chloro-1-methyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid","","- C24 H23 Cl N2 O4 -","- C24 H23 Cl N2 O4 -","- C48 H46 Cl2 N4 O8 -","2","1","KY3207","Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene","Acta Crystallographica Section C Structural Chemistry","2021","77","9","","","10.1107/S2053229621007142","","","0.71073","MoKα","","0.039","0.0327","","","0.0768","0.0812","","","","","","1.026","","","","has coordinates,has Fobs","267986","2021-08-07","04:20:08",""
"2022411","11.0442","0.0004","17.4707","0.0006","13.0081","0.0004","90","","90.215","0.001","90","","2509.89","0.15","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-1-hexyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid","","- C29 H34 N2 O4 -","- C29 H34 N2 O4 -","- C116 H136 N8 O16 -","4","1","KY3207","Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene","Acta Crystallographica Section C Structural Chemistry","2021","77","9","","","10.1107/S2053229621007142","","","0.71073","MoKα","","0.0584","0.0428","","","0.0941","0.1024","","","","","","1.033","","","","has coordinates,has Fobs","267986","2021-08-07","04:20:08",""
"2022412","4.97902","0.00015","18.5654","0.0005","19.1368","0.0003","89.5065","0.0018","84.322","0.002","89.375","0.002","1760.12","0.08","160","2","160","2","","","","","","","","3","P -1","-P 1","2","umuhengerin","5-Hydroxy-6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one","","- C20 H20 O8 -","- C20 H20 O8 -","- C80 H80 O32 -","4","2","OV3154","Toklo, Placide M.; Yayi Ladekan, Eléonore; Linden, Anthony; Hounzangbe-Adote, Sylvie; Kouam, Siméon F.; Gbenou, Joachim D.","Anthelmintic flavonoids and other compounds from <i>Combretum glutinosum</i> Perr. ex DC (Combretaceae) leaves","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621007841","","x-ray","1.54184","CuKα","","0.0651","0.0467","","","0.1044","0.1129","","","","","","1.049","","","","has coordinates,has Fobs","267987","2021-08-07","04:21:12",""
"2022413","6.37386","0.00006","12.10746","0.00011","33.8928","0.0003","90","","90","","90","","2615.55","0.04","160","2","160","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","(20S,24R)-ocotillone","(5<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>R</i>,13<i>R</i>,14<i>R</i>,17<i>S</i>)-17-[(2<i>S</i>,5<i>R</i>)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[<i>a</i>]phenanthren-3-one","","- C30 H50 O3 -","- C30 H50 O3 -","- C120 H200 O12 -","4","1","OV3154","Toklo, Placide M.; Yayi Ladekan, Eléonore; Linden, Anthony; Hounzangbe-Adote, Sylvie; Kouam, Siméon F.; Gbenou, Joachim D.","Anthelmintic flavonoids and other compounds from <i>Combretum glutinosum</i> Perr. ex DC (Combretaceae) leaves","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621007841","","x-ray","1.54184","CuKα","","0.033","0.0322","","","0.0883","0.0892","","","","","","1.03","","","","has coordinates,has Fobs","267987","2021-08-07","04:21:13",""
"2022414","13.081","0.002","14.96","0.003","31.017","0.004","82.52","0.02","87.24","0.02","69.51","0.02","5637.4","1.8","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(μ~6~-Aqua)(μ~3~-propan-2-ol)pentakis(μ~3~-triphenylsilanolato)(μ~2~-triphenylsilanolato)hexapotassium toluene disolvate","","- C125 H116 K6 O8 Si6 -","- C125 H116 K6 O8 Si6 -","- C250 H232 K12 O16 Si12 -","2","1","JX3064","Wytrych, Patrycja; Utko, Józef; Lis, Tadeusz; John, Łukasz","Polyoxometalate-like structure of new potassium triphenylsiloxides: [K~6~(OSiPh~3~)~6~(C~3~H~7~OH)(H~2~O)]·2C~6~H~5~CH~3~ and [K~6~(OSiPh~3~)~6~(H~2~O)~2~]","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008160","","x-ray","1.54184","CuKα","","0.09","0.0766","","","0.2122","0.2207","","","","","","1.103","","","","has coordinates,has disorder,has Fobs","268119","2021-08-18","01:58:37",""
"2022415","12.7633","0.0007","14.7076","0.0008","28.183","0.003","89.61","0.02","78.98","0.02","73.26","0.02","4966.3","0.9","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(μ~4~-Aqua)(μ~3~-aqua)pentakis(μ~3~-triphenylsilanolato)(μ~2~-triphenylsilanolato)hexapotassium","","- C108 H94 K6 O8 Si6 -","- C108 H94 K6 O8 Si6 -","- C216 H188 K12 O16 Si12 -","2","1","JX3064","Wytrych, Patrycja; Utko, Józef; Lis, Tadeusz; John, Łukasz","Polyoxometalate-like structure of new potassium triphenylsiloxides: [K~6~(OSiPh~3~)~6~(C~3~H~7~OH)(H~2~O)]·2C~6~H~5~CH~3~ and [K~6~(OSiPh~3~)~6~(H~2~O)~2~]","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008160","","","1.54184","CuKα","","0.054","0.0518","","","0.1221","0.1235","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","268119","2021-08-18","01:58:38",""
"2022416","17.1109","0.0004","17.1109","0.0004","5.4205","0.0002","90","","90","","120","","1374.41","0.07","296","2","296","2","","","","","","","","5","P 31","P 31","144","","2-({2-[(4<i>S</i>)-4-Phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine","","- C21 H16 F3 N3 O -","- C21 H16 F3 N3 O -","- C63 H48 F9 N9 O3 -","3","1","WV3005","Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew","Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008202","","x-ray","1.54184","CuKα","","0.0578","0.0413","","","0.1129","0.1241","","","","","","1.049","","","","has coordinates,has disorder","268133","2021-08-19","01:42:49",""
"2022417","7.9933","0.0002","24.1126","0.0005","9.1926","0.0002","90","","105.003","0.002","90","","1711.38","0.07","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","2-({5-Fluoro-2-[(4<i>S</i>)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine","","- C18 H17 F4 N3 O -","- C18 H17 F4 N3 O -","- C72 H68 F16 N12 O4 -","4","2","WV3005","Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew","Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008202","","x-ray","1.54184","CuKα","","0.0592","0.0474","","","0.1314","0.1359","","","","","","1.028","","","","has coordinates,has disorder","268133","2021-08-19","01:42:50",""
"2022418","4.933","0.0005","10.9919","0.0006","17.4202","0.0014","90","","94.718","0.008","90","","941.38","0.13","296.6","0.3","296.6","0.3","","","","","","","","5","P 1 21 1","P 2yb","4","","2-({2-[(3a<i>R</i>,8a<i>S</i>)-8,8a-Dihydro-3a<i>H</i>-indeno[1,2-<i>d</i>]oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine","","- C22 H16 F3 N3 O -","- C22 H16 F3 N3 O -","- C44 H32 F6 N6 O2 -","2","1","WV3005","Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew","Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008202","","x-ray","1.54184","CuKα","","0.0606","0.0563","","","0.1537","0.1584","","","","","","1.072","","","","has coordinates","268133","2021-08-19","01:42:50",""
"2022419","7.4417","0.0001","9.8831","0.0001","43.0002","0.0006","90","","92.742","0.001","90","","3158.92","0.07","90","2","90","2","","","","","","","","2","P 1 21 1","P 2yb","4","Form I","5α,14α-Androstane, Form I","","- C19 H32 -","- C19 H32 -","- C152 H256 -","8","4","YP3218","Crittenden, Christopher M.; DiPasquale, Antonio G.","Two crystallographic forms and the absolute structure of 5α,14α-androstane","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008408","","","1.54184","CuKα","","0.0461","0.0445","","","0.1289","0.1328","","","","","","1.087","","","","has coordinates,has Fobs","268157","2021-08-21","01:46:31",""
"2022420","7.1699","0.0001","22.148","0.0003","29.8734","0.0005","90","","90","","90","","4743.86","0.12","90","2","90","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","5α,14α-Androstane, Form II w/ impurity","5α,14α-Androstane, Form II w/ impurity","","- C57 H94 O -","- C57 H94 O -","- C228 H376 O4 -","4","1","YP3218","Crittenden, Christopher M.; DiPasquale, Antonio G.","Two crystallographic forms and the absolute structure of 5α,14α-androstane","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008408","","","1.54184","CuKα","","0.0478","0.0445","","","0.1106","0.1122","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","268157","2021-08-21","01:46:32",""
"2022421","7.1465","0.0001","22.2064","0.0001","30.0679","0.0001","90","","90","","90","","4771.72","0.07","90","2","90","2","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","Androstane Form II Pure","5α,14α-Androstane","","- C19 H32 -","- C19 H32 -","- C228 H384 -","12","3","YP3218","Crittenden, Christopher M.; DiPasquale, Antonio G.","Two crystallographic forms and the absolute structure of 5α,14α-androstane","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008408","","","1.54184","CuKα","","0.0305","0.0301","","","0.0797","0.0799","","","","","","1.034","","","","has coordinates,has Fobs","268157","2021-08-21","01:46:32",""
"2022422","10.6835","0.0015","12.8042","0.0018","15.795","0.002","77.614","0.003","75.849","0.003","70.332","0.003","1952.1","0.5","200","2","200.15","","","","","","","","","6","P -1","-P 1","2","","(Triphenylmethoxo){tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>''}iron(II)","","- C40 H53 B Fe O S3 -","- C40 H53 B Fe O S3 -","- C80 H106 B2 Fe2 O2 S6 -","2","1","YO3080","Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.","Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008500","","x-ray","0.71073","MoKα","","0.0977","0.055","","","0.1093","0.1299","","","","","","0.976","","","","has coordinates,has Fobs","268181","2021-08-24","01:55:43",""
"2022423","11.496","0.0019","15.036","0.002","36.375","0.006","90","","91.664","0.002","90","","6284.9","1.7","200","2","200.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2,6-Dimethylphenolato){tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>''}iron(II)","","- C29 H47 B Fe O S3 -","- C29 H47 B Fe O S3 -","- C232 H376 B8 Fe8 O8 S24 -","8","1","YO3080","Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.","Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008500","","x-ray","0.71073","MoKα","","0.0338","0.0325","","","0.0782","0.0791","","","","","","1.119","","","","has coordinates,has disorder,has Fobs","268181","2021-08-24","01:55:47",""
"2022424","10.359","0.003","13.084","0.004","13.98","0.004","71.048","0.005","87.964","0.005","82.954","0.005","1778.5","0.9","200.15","","200.15","","","","","","","","","6","P -1","-P 1","2","","Bis{μ-tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>''}bis[(phenolato-κ<i>O</i>)iron(II)] toluene disolvate","","- C68 H102 B2 Fe2 O2 S6 -","- C68 H102 B2 Fe2 O2 S6 -","- C68 H102 B2 Fe2 O2 S6 -","1","0.5","YO3080","Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.","Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008500","","x-ray","0.71073","MoKα","","0.1045","0.0697","","","0.1719","0.1994","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","268181","2021-08-24","01:55:56",""
"2022425","14.409","0.004","9.494","0.002","18.745","0.005","90","","90.938","0.004","90","","2564","1.1","200","","200","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","bis{μ-tris[(<i>tert</i>-butylsulfanyl)methyl](2-oxidophenolato)borato-κ<i>O</i>,<i>O</i>',<i>S</i>,<i>S</i>':<i>O</i>'}dicobalt(II)","","- C42 H74 B2 Co2 O4 S6 -","- C42 H74 B2 Co2 O4 S6 -","- C84 H148 B4 Co4 O8 S12 -","2","0.5","YO3080","Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.","Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008500","","","0.71073","MoKα","","0.0984","0.0466","","","0.0923","0.1118","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","268181","2021-08-24","01:55:59",""
"2022426","7.3192","0.0014","8.2802","0.0008","31.3093","0.0004","90","","90.162","0.002","90","","1897.5","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Fluoranthene‒1,2,4,5-tetracyanobenzene (1/1)","Fluoranthene‒benzene-1,2,4,5-tetracarbonitrile (1/1)","","- C26 H12 N4 -","- C26 H12 N4 -","- C104 H48 N16 -","4","1","DG3020","Wu, Pengfei; Zhou, Long; Xia, Shuwei; Yu, Liangmin","Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008652","","","0.71073","MoKα","","0.1332","0.0607","","","0.1068","0.1377","","","","","","1.064","","","","has coordinates,has Fobs","268199","2021-08-25","01:59:00",""
"2022427","15.4617","0.0012","7.0577","0.0006","16.9113","0.0016","90","","95.095","0.003","90","","1838.1","0.3","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Fluoranthene‒tetrafluoroterephthalonitrile (1/1)","Fluoranthene‒2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile (1/1)","","- C24 H10 F4 N2 -","- C24 H10 F4 N2 -","- C96 H40 F16 N8 -","4","1","DG3020","Wu, Pengfei; Zhou, Long; Xia, Shuwei; Yu, Liangmin","Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008652","","","0.71073","MoKα","","0.123","0.0561","","","0.1187","0.1541","","","","","","1.01","","","","has coordinates,has Fobs","268199","2021-08-25","01:59:01",""
"2022428","6.773","0.001","14.323","0.002","10.02","0.0014","90","","99.732","0.004","90","","958","0.2","170","","170","","","","","","","","","3","P 1 21 1","P 2yb","4","Fluoranthene‒octafluoronaphthalene (1/1)","Fluoranthene‒1,2,3,4,5,6,7,8-octafluoronaphthalene (1/1)","","- C26 H10 F8 -","- C26 H10 F8 -","- C52 H20 F16 -","2","1","DG3020","Wu, Pengfei; Zhou, Long; Xia, Shuwei; Yu, Liangmin","Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008652","","","0.71073","MoKα","","0.1449","0.0654","","","0.1052","0.1397","","","","","","1.049","","","","has coordinates,has Fobs","268199","2021-08-25","01:59:01",""
"2022429","8.6256","0.0012","9.668","0.0013","30.557","0.004","90","","90","","90","","2548.2","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Quininium aspirinate","(<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol 2-acetoxybenzoate","","- C29 H32 N2 O6 -","- C29 H32 N2 O6 -","- C116 H128 N8 O24 -","4","1","EP3016","Harris, Nehemiah; Benedict, Jubilee; Dickie, Diane A.; Pagola, Silvina","Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug‒drug salt","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008275","","","0.71073","MoKα","","0.058","0.0399","","","0.0739","0.0798","","","","","","1.052","","","","has coordinates,has Fobs","268225","2021-08-26","02:02:25",""
"2022430","9.7415","0.0006","16.3378","0.0008","9.6396","0.0005","90","","91.68","0.002","90","","1533.53","0.14","100","2","100","2","","","","","","","","5","C 1 2 1","C 2y","5","","4,4',4'',4'''-(Cyclobutane-1,2,3,4-tetrayl)tetrapyridinium bis(sulfate) octahydrate","","- C24 H40 N4 O16 S2 -","- C24 H40 N4 O16 S2 -","- C48 H80 N8 O32 S4 -","2","0.5","OV3153","Santana, Carlos L.; Reinheimer, Eric W.; Groeneman, Ryan H.","Square network based upon the molecular salt of the tetraprotonated photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane and the sulfate anion","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008597","","","0.71073","MoKα","","0.0337","0.0331","","","0.0883","0.0887","","","","","","1.016","","","","has coordinates,has Fobs","268226","2021-08-26","02:02:53",""
"2022431","21.243","0.004","18.997","0.004","21.743","0.004","90","","118.6","0.03","90","","7704","3","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[μ-<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]diantimony(I)(2 <i>Sb</i>—<i>Sb</i>) tetrahydrofuran heptasolvate","","- C78 H126 N4 O7 Sb2 -","- C78 H126 N4 O7 Sb2 -","- C312 H504 N16 O28 Sb8 -","4","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","Synchrotron","","0.1045","0.0914","","","0.2653","0.2713","","","","","","1.188","","","","has coordinates,has disorder,has Fobs","268227","2021-08-26","02:04:36",""
"2022432","18.443","0.004","20.455","0.004","12.817","0.003","90","","97.46","0.03","90","","4794.3","1.8","100.15","","100.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]chloridoantimony(III)","","- C50 H70 Cl N4 Sb -","- C50 H70 Cl N4 Sb -","- C200 H280 Cl4 N16 Sb4 -","4","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","Synchrotron","","0.0295","0.0286","","","0.0727","0.0732","","","","","","1.076","","","","has coordinates,has Fobs","268227","2021-08-26","02:04:36",""
"2022433","18.7239","0.0014","20.5497","0.0017","12.9785","0.001","90","","96.886","0.004","90","","4957.7","0.7","123","","123","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]bromidoantimony(III)","","- C50 H70 Br N4 Sb -","- C50 H70 Br N4 Sb -","- C200 H280 Br4 N16 Sb4 -","4","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","MoKα","","0.0821","0.0398","","","0.0855","0.1024","","","","","","1.01","","","","has coordinates,has Fobs","268227","2021-08-26","02:04:37",""
"2022434","18.616","0.002","20.713","0.002","12.9942","0.0013","90","","96.75","0.005","90","","4975.7","0.9","123","","123","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]iodidoantimony(III)","","- C50 H70 I N4 Sb -","- C50 H70 I N4 Sb -","- C200 H280 I4 N16 Sb4 -","4","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","MoKα","","0.0917","0.0452","","","0.0972","0.1179","","","","","","1.01","","","","has coordinates,has Fobs","268227","2021-08-26","02:04:37",""
"2022435","10.105","0.002","10.332","0.002","14.24","0.003","96.69","0.03","103.93","0.03","111.72","0.03","1305.2","0.6","100","","100","","","","","","","","","5","P -1","-P 1","2","","[<i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)formamidinato]dibromidoantimony(III)","","- C25 H35 Br2 N2 Sb -","- C25 H35 Br2 N2 Sb -","- C50 H70 Br4 N4 Sb2 -","2","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","Synchrotron","","0.029","0.0282","","","0.0746","0.0751","","","","","","1.072","","","","has coordinates,has Fobs","268227","2021-08-26","02:04:37",""
"2022436","10.4137","0.0004","10.5559","0.0004","14.6097","0.0005","95.876","0.002","104.946","0.002","111.754","0.002","1405.65","0.1","123","","123","","","","","","","","","5","P -1","-P 1","2","","[<i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)formamidinato]diiodidoantimony(III)","","- C25 H35 I2 N2 Sb -","- C25 H35 I2 N2 Sb -","- C50 H70 I4 N4 Sb2 -","2","1","EP3019","Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun","Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008512","","","0.71073","MoKα","","0.0885","0.071","","","0.2052","0.2265","","","","","","1.039","","","","has coordinates,has Fobs","268227","2021-08-26","02:04:37",""
"2022438","12.1701","0.0004","7.9283","0.0003","14.3228","0.0004","90","","98.898","0.001","90","","1365.35","0.08","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","1,3-Dimethylthiourea‒1,2-diiodo-3,4,5,6-tetrafluorobenzene (1/1)","","- C9 H8 F4 I2 N2 S -","- C9 H8 F4 I2 N2 S -","- C36 H32 F16 I8 N8 S4 -","4","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0161","0.015","","","0.0318","0.0323","","","","","","1.111","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:23",""
"2022439","8.5853","0.0005","11.6911","0.0007","23.4148","0.0017","90","","90","","90","","2350.2","0.3","100","2","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Thiourea‒1,3-diiodo-2,4,5,6-tetrafluorobenzene (1/1)","","- C7 H4 F4 I2 N2 S -","- C7 H4 F4 I2 N2 S -","- C56 H32 F32 I16 N16 S8 -","8","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.021","0.0189","","","0.044","0.0458","","","","","","1.105","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:23",""
"2022440","7.1432","0.0006","7.8452","0.0006","13.7688","0.0012","83.922","0.003","76.598","0.003","69.092","0.003","700.94","0.1","100","2","100","","","","","","","","","6","P -1","-P 1","2","","1,3-Dimethylthiourea‒1,3-diiodo-2,4,5,6-tetrafluorobenzene (1/1)","","- C9 H8 F4 I2 N2 S -","- C9 H8 F4 I2 N2 S -","- C18 H16 F8 I4 N4 S2 -","2","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0274","0.0205","","","0.0419","0.0469","","","","","","1.272","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:24",""
"2022441","19.3088","0.0013","7.3062","0.0005","22.8048","0.0015","90","","93.93","0.004","90","","3209.6","0.4","100","2","100","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","1,3-Dimethylthiourea‒1,3-diiodo-2,4,5,6-tetrafluorobenzene‒methanol (1/1/1)","","- C10 H12 F4 I2 N2 O S -","- C10 H12 F4 I2 N2 O S -","- C80 H96 F32 I16 N16 O8 S8 -","8","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0152","0.0149","","","0.0331","0.0332","","","","","","1.314","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:24",""
"2022442","20.3027","0.0006","7.5161","0.0002","22.5373","0.0007","90","","93.872","0.001","90","","3431.28","0.17","100","2","100.01","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","1,3-Dimethylthiourea‒1,3-diiodo-2,4,5,6-tetrafluorobenzene‒ethanol (1/1/1)","","- C11 H14 F4 I2 N2 O S -","- C11 H14 F4 I2 N2 O S -","- C88 H112 F32 I16 N16 O8 S8 -","8","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0213","0.0179","","","0.0381","0.0402","","","","","","1.067","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:24",""
"2022443","26.134","0.003","7.4435","0.0007","14.732","0.0015","90","","104.65","0.004","90","","2772.6","0.5","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","1,3-Dimethylthiourea‒1,4-diiodo-2,3,5,6-tetrafluorobenzene (1/1)","","- C9 H8 F4 I2 N2 S -","- C9 H8 F4 I2 N2 S -","- C72 H64 F32 I16 N16 S8 -","8","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0187","0.0168","","","0.035","0.0356","","","","","","1.166","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:24",""
"2022444","7.5014","0.0006","9.1065","0.0008","11.8534","0.001","79.871","0.003","83.011","0.003","74.41","0.003","765.41","0.11","100","2","99.99","","","","","","","","","6","P -1","-P 1","2","","1,3-Dimethylthiourea‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1)","","- C9 H8 F3 I3 N2 S -","- C9 H8 F3 I3 N2 S -","- C18 H16 F6 I6 N4 S2 -","2","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0108","0.0105","","","0.0242","0.0244","","","","","","1.103","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:24",""
"2022445","22.3783","0.0003","4.32943","0.00005","14.67541","0.00019","90","","107.243","0.0014","90","","1357.93","0.03","99.9","0.5","99.9","0.5","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1,3-Dimethylthiourea‒1,1,2,2-tetraiodoethene (1/1)","","- C5 H8 I4 N2 S -","- C5 H8 I4 N2 S -","- C20 H32 I16 N8 S4 -","4","0.5","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","x-ray","0.71073","MoKα","","0.0154","0.0151","","","0.0365","0.0366","","","","","","1.234","","","","has coordinates,has disorder,has Fobs","269097","2021-09-11","01:56:24",""
"2022446","7.7715","0.0001","12.3862","0.0001","14.129","0.0001","78.476","0.001","79.61","0.001","74.766","0.001","1273.99","0.02","100","0.3","100","0.3","","","","","","","","6","P -1","-P 1","2","","[(Dimethylamino)methylidene](1,2,2-triiodoethenyl)sulfonium iodide‒1,1,2,2-tetraiodoethene‒acetone (1/1/1)","","- C10 H14 I8 N2 O S -","- C10 H14 I8 N2 O S -","- C20 H28 I16 N4 O2 S2 -","2","1","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","x-ray","0.71073","MoKα","","0.034","0.022","","","0.0385","0.0473","","","","","","1.18","","","","has coordinates,has disorder,has Fobs","269097","2021-09-11","01:56:24",""
"2022447","7.813","0.004","30.677","0.012","9.085","0.005","90","","113.429","0.015","90","","1998","1.7","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Amino-4-methyl-1,3-thiazol-3-ium iodide‒1,1,2,2-tetraiodoethene (2/3)","","- C14 H14 I14 N4 S2 -","- C14 H14 I14 N4 S2 -","- C28 H28 I28 N8 S4 -","2","0.5","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0202","0.0176","","","0.0366","0.0378","","","","","","1.104","","","","has coordinates,has Fobs","269097","2021-09-11","01:56:25",""
"2022448","7.6879","0.0001","16.2822","0.0003","19.0763","0.0003","90","","94.074","0.001","90","","2381.86","0.07","100","2","100.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4-Dimethyl-4<i>H</i>-1,3,5-thiadiazine-3,5-diium diiodide‒1,1,2,2-tetraiodoethene (2/3)","","- C16 H24 I16 N8 S2 -","- C16 H24 I16 N8 S2 -","- C32 H48 I32 N16 S4 -","2","0.5","VP3021","Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.","The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding","Acta Crystallographica Section C","2021","77","10","","","10.1107/S205322962100869X","","","0.71073","MoKα","","0.0284","0.0234","","","0.0469","0.0485","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","269097","2021-09-11","01:56:25",""
"2022449","10.0692","0.0003","14.3797","0.0004","17.3124","0.0004","89.98","0.002","80.578","0.002","75.145","0.002","2387.95","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Tris(diethyldithiocarbamato-κ<i>S</i>)antimony(III)","","- C15 H30 N3 S6 Sb -","- C15 H30 N3 S6 Sb -","- C60 H120 N12 S24 Sb4 -","4","2","CU3175","Ng, Seik Weng","Resolvable polymorphism in an intergrowth of two modifications of tris(diethyldithiocarbamato)antimony","Acta Crystallographica Section C","2021","77","10","610","614","10.1107/S205322962100886X","","","0.71073","MoKα","","0.0696","0.0425","","","0.0736","0.0871","","","","","","0.999","","","","has coordinates,has Fobs","271916","2022-01-06","23:32:39",""
"2022450","12.4204","0.001","13.5117","0.001","14.6614","0.0011","90","","99.832","0.008","90","","2424.3","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tris(diethyldithiocarbamato-κ<i>S</i>)antimony(III)","","- C15 H30 N3 S6 Sb -","- C15 H30 N3 S6 Sb -","- C60 H120 N12 S24 Sb4 -","4","1","CU3175","Ng, Seik Weng","Resolvable polymorphism in an intergrowth of two modifications of tris(diethyldithiocarbamato)antimony","Acta Crystallographica Section C","2021","77","10","610","614","10.1107/S205322962100886X","","","0.71073","MoKα","","0.1124","0.0566","","","0.0825","0.1069","","","","","","1.001","","","","has coordinates,has Fobs","271916","2022-01-06","23:32:39",""
"2022451","25.725","0.004","5.0236","0.0009","17.274","0.003","90","","127.393","0.004","90","","1773.6","0.5","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[diaqua[μ~4~-1'-carboxy-3,3'-(diazene-1,2-diyl)dibenzene-1,2,2'-tricarboxylato]gadolinium(III)","","- C16 H11 Gd N2 O10 -","- C16 H11 Gd N2 O10 -","- C64 H44 Gd4 N8 O40 -","4","0.5","CU3174","Wei, Wen-Wen; Lu, Li-Ping; Feng, Si-Si; Zhu, Miao-Li; Englert, Ulli","Synthesis, structure and magnetocaloric properties of a new two-dimensional gadolinium(III) coordination polymer based on azobenzene-2,2',3,3'-tetracarboxylic acid","Acta Crystallographica Section C","2021","77","10","591","598","10.1107/S2053229621008871","","","0.71073","MoKα","","0.0139","0.0128","","","0.0332","0.0336","","","","","","1.105","","","","has coordinates,has Fobs","271918","2022-01-06","23:32:57",""
"2022452","29.3337","0.0013","29.3337","0.0013","7.3922","0.0006","90","","90","","120","","5508.6","0.6","297","2","297.15","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","1-Methyltryptammonium chloride","2-(1-Methyl-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C11 H15 Cl N2 -","- C11 H15 Cl N2 -","- C198 H270 Cl18 N36 -","18","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0441","0.0376","","","0.0979","0.103","","","","","","1.033","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:14",""
"2022453","10.399","0.0006","16.3016","0.001","37.091","0.002","90","","97.963","0.002","90","","6227.1","0.6","297","2","297.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","2-Methyl-1-phenyltryptammonium chloride","2-(2-Methyl-1-phenyl-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C17 H19 Cl N2 -","- C17 H19 Cl N2 -","- C272 H304 Cl16 N32 -","16","4","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0886","0.0542","","","0.115","0.1301","","","","","","1.076","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:14",""
"2022454","14.6858","0.0008","8.3613","0.0004","9.7878","0.0005","90","","102.742","0.002","90","","1172.27","0.1","297","2","297.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","5-Methoxytryptammonium chloride","2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C11 H15 Cl N2 O -","- C11 H15 Cl N2 O -","- C44 H60 Cl4 N8 O4 -","4","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0447","0.0345","","","0.0894","0.0982","","","","","","1.034","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022455","8.6153","0.0006","9.3766","0.0005","29.173","0.002","90","","90","","90","","2356.7","0.3","297","2","297.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","5-Bromotryptammonium chloride","2-(5-Bromo-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C10 H12 Br Cl N2 -","- C10 H12 Br Cl N2 -","- C80 H96 Br8 Cl8 N16 -","8","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0622","0.0473","","","0.0897","0.0964","","","","","","1.078","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022456","14.703","0.0009","8.6058","0.0005","9.4141","0.0005","90","","106.45","0.002","90","","1142.42","0.11","297","2","297.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","5-Chlorotryptammonium chloride","2-(5-Chloro-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C10 H12 Cl2 N2 -","- C10 H12 Cl2 N2 -","- C40 H48 Cl8 N8 -","4","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0501","0.0361","","","0.0787","0.0871","","","","","","1.049","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022457","8.6708","0.0004","9.6684","0.0005","25.6854","0.0012","90","","90","","90","","2153.28","0.18","297","2","297.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","5-Fluorotryptammonium chloride","2-(5-Fluoro-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C10 H12 Cl F N2 -","- C10 H12 Cl F N2 -","- C80 H96 Cl8 F8 N16 -","8","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0492","0.0411","","","0.0937","0.0992","","","","","","1.078","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022458","14.9939","0.001","8.427","0.0005","9.5388","0.0006","90","","107.774","0.002","90","","1147.73","0.13","297","2","297.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","5-Methyltryptammonium chloride","2-(5-Methyl-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C11 H15 Cl N2 -","- C11 H15 Cl N2 -","- C44 H60 Cl4 N8 -","4","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0607","0.0492","","","0.1396","0.1476","","","","","","1.154","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022459","8.3572","0.0004","10.3493","0.0005","24.3824","0.0013","90","","90","","90","","2108.86","0.18","297","2","297.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","6-Fluorotryptammonium chloride","2-(6-Fluoro-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C10 H12 Cl F N2 -","- C10 H12 Cl F N2 -","- C80 H96 Cl8 F8 N16 -","8","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0424","0.0368","","","0.0891","0.0928","","","","","","1.147","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022460","9.1893","0.0005","9.3259","0.0004","27.5149","0.0015","90","","90","","90","","2358","0.2","297","2","297.15","","","","","","","","","4","P b c a","-P 2ac 2ab","61","7-Methyltryptammonium chloride","2-(7-Methyl-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride","","- C11 H15 Cl N2 -","- C11 H15 Cl N2 -","- C88 H120 Cl8 N16 -","8","1","YP3219","Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystalline forms of nine hydrochloride salts of substituted tryptamines","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621008950","","","0.71073","MoKα","","0.0538","0.039","","","0.0837","0.0907","","","","","","1.064","","","","has coordinates,has Fobs","269100","2021-09-11","02:00:15",""
"2022461","8.0616","0.0005","17.8873","0.0008","9.5504","0.0004","90","","95.49","0.004","90","","1370.85","0.12","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","<i>N</i>-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine","","","- C16 H13 N5 O2 -","- C16 H13 N5 O2 -","- C64 H52 N20 O8 -","4","1","EQ3001","Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Kennedy, Alan R.","Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of <i>N</i>-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia","Acta Crystallographica Section C","2021","77","10","","","10.1107/S2053229621009487","","","1.54184","CuKα","","0.0494","0.043","","","0.1167","0.1233","","","","","","1.014","","","","has coordinates,has Fobs","269281","2021-09-24","01:56:54",""
"2022462","8.4226","0.0005","13.4978","0.0008","15.206","0.0008","74.26","0.002","82.358","0.002","75.781","0.002","1608.84","0.16","297","2","297","2","","","","","","","","6","P -1","-P 1","2","","Dichloridobis(4-{[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^]methyl}benzoic acid)copper(II) methanol sesquisolvate hemihydrate","","- C31.5 H29 Cl2 Cu N6 O6 -","- C31.5 H29 Cl2 Cu N6 O6 -","- C63 H58 Cl4 Cu2 N12 O12 -","2","1","KY3208","Li, Xinhua; Niu, Mengyuan; Wang, Ai; Lu, Liping; Englert, Ulli; Feng, Sisi; Zhang, Lizhen; Yuan, Caixia","Synthesis, structure and <i>in vitro</i> biological properties of a new copper(II) complex with 4-{[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]methyl}benzoic acid","Acta Crystallographica Section C","2021","77","10","641","648","10.1107/S2053229621009748","","","0.71073","MoKα","","0.0839","0.0481","","","0.0977","0.1116","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","271915","2022-01-06","23:32:18",""
"2022463","13.691","0.0004","11.2468","0.0002","10.3665","0.0002","90","","106.98","0.003","90","","1526.65","0.06","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone","","- C18 H16 N2 Se -","- C18 H16 N2 Se -","- C72 H64 N8 Se4 -","4","1","KY3209","Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa","Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives","Acta Crystallographica Section C","2021","77","10","649","658","10.1107/S205322962100975X","","x-ray","0.71073","MoKα","","0.0488","0.034","","","0.0766","0.0853","","","","","","1.051","","","","has coordinates,has Fobs","271917","2022-01-06","23:32:49",""
"2022464","8.477","0.0007","19.618","0.0015","9.803","0.0009","90","","108.025","0.005","90","","1550.2","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(3-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone","","- C18 H16 N2 Se -","- C18 H16 N2 Se -","- C72 H64 N8 Se4 -","4","1","KY3209","Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa","Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives","Acta Crystallographica Section C","2021","77","10","649","658","10.1107/S205322962100975X","","","0.71073","MoKα","","0.105","0.0687","","","0.1161","0.1274","","","","10.686","10.686","1.083","","","","has coordinates,has Fobs","271917","2022-01-06","23:32:49",""
"2022465","12.252","0.0003","12.293","0.0003","10.405","0.0003","90","","92.516","0.002","90","","1565.63","0.07","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(4-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone","","- C18 H16 N2 Se -","- C18 H16 N2 Se -","- C72 H64 N8 Se4 -","4","1","KY3209","Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa","Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives","Acta Crystallographica Section C","2021","77","10","649","658","10.1107/S205322962100975X","","","0.71073","MoKα","","0.0354","0.0273","","","0.0663","0.07","","","","23.303","23.303","1.038","","","","has coordinates,has Fobs","271917","2022-01-06","23:32:49",""
"2022466","13.778","0.0002","11.405","0.0002","10.402","0.0003","90","","105.828","0.001","90","","1572.58","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Compound X","1-(4-Chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1<i>H</i>)-selenone","","- C17 H13 Cl N2 Se -","- C17 H13 Cl N2 Se -","- C68 H52 Cl4 N8 Se4 -","4","1","KY3209","Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa","Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives","Acta Crystallographica Section C","2021","77","10","649","658","10.1107/S205322962100975X","","","0.71073","MoKα","","0.0271","0.0222","","","0.0534","0.0557","","","","","","1.05","","","","has coordinates,has Fobs","271917","2022-01-06","23:32:49",""
"2022467","4.625","0.0001","24.0147","0.0007","7.6617","0.0002","90","","105.595","0.001","90","","819.64","0.04","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","Methyl β-<i>D</i>-galactopyranosyl-(1\ρightarrow4)-β-<i>D</i>-glucopyranoside monohydrate","Methyl β-lactoside monohydrate","","- C13 H26 O12 -","- C13 H26 O12 -","- C26 H52 O24 -","2","1","EQ3002","Lin, Jieye; Oliver, Allen G.; Serianni, Anthony S.","Methyl β-lactoside [methyl β-<small>D</small>-galactopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-glucopyranoside] monohydrate: a solvomorphism study","Acta Crystallographica Section C","2021","77","10","668","674","10.1107/S2053229621009499","","","1.54178","CuKα","","0.0263","0.0261","","","0.0704","0.0706","","","","","","1.037","","","","has coordinates,has Fobs","269399","2021-09-30","02:20:38",""
"2022468","6.5324","0.0003","10.6141","0.0008","14.1675","0.0009","80.364","0.005","81.094","0.004","74.507","0.005","926.97","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-fluorophenyl)imino]methyl}phenol","","- C21 H26 F N O -","- C21 H26 F N O -","- C42 H52 F2 N2 O2 -","2","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0843","0.0541","","","0.0988","0.1101","","","","","","1.043","","","","has coordinates,has Fobs","269400","2021-09-30","02:22:23",""
"2022469","12.2569","0.0003","8.9658","0.0002","16.5739","0.0004","90","","90","","90","","1821.35","0.07","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-fluorophenyl)imino]methyl}phenol","","- C21 H26 F N O -","- C21 H26 F N O -","- C84 H104 F4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0371","0.0341","","","0.0749","0.0765","","","","","","1.046","","","","has coordinates,has Fobs","269400","2021-09-30","02:22:24",""
"2022470","17.9412","0.0017","10.5067","0.0007","10.389","0.0007","90","","92.719","0.007","90","","1956.2","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N-(4-chloroaniline)-3,5-di-tertbutylsalicylidene","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0983","0.056","","","0.1118","0.1325","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:24",""
"2022471","17.8739","0.0013","10.4846","0.0007","10.3312","0.0006","90","","92.296","0.005","90","","1934.5","0.2","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N-(4-chloroaniline)-3,5-di-tertbutylsalicylidene","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.108","0.0623","","","0.1214","0.1445","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:24",""
"2022472","17.8132","0.0012","10.4564","0.0006","10.2814","0.0006","90","","91.965","0.005","90","","1913.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N-(4-chloroaniline)-3,5-di-tertbutylsalicylidene","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0695","0.0509","","","0.1105","0.1196","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:24",""
"2022473","17.7326","0.0013","10.4696","0.0007","10.2385","0.0007","90","","91.536","0.006","90","","1900.1","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N-(4-chloroaniline)-3,5-di-tertbutylsalicylidene","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.1005","0.0632","","","0.1207","0.1383","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022474","17.3623","0.0008","10.6691","0.0004","10.1512","0.0006","90","","90.123","0.005","90","","1880.41","0.16","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","x-ray","0.71073","MoKα","","0.0978","0.0716","","","0.1664","0.1841","","","","","","1.077","","","","has coordinates,has Fobs","269400","2021-09-30","02:22:25",""
"2022475","17.3011","0.0011","10.678","0.0007","10.12","0.0006","90","","90.252","0.006","90","","1869.6","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","x-ray","0.71073","MoKα","","0.1023","0.0709","","","0.1574","0.1761","","","","","","1.078","","","","has coordinates,has Fobs","269400","2021-09-30","02:22:25",""
"2022476","18.0356","0.0007","10.5891","0.0003","10.3641","0.0003","90","","92.894","0.003","90","","1976.82","0.11","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C20.997 H25.991 Br N O -","- C83.988 H103.964 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0639","0.0443","","","0.1055","0.1175","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022477","17.9642","0.0004","10.5593","0.0002","10.3153","0.0002","90","","92.535","0.002","90","","1954.79","0.07","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0746","0.0394","","","0.0888","0.1011","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022478","17.8944","0.0004","10.54749","0.00018","10.2693","0.0002","90","","92.1529","0.0018","90","","1936.87","0.07","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0601","0.0352","","","0.0747","0.083","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022479","17.8028","0.0003","10.55679","0.00016","10.2191","0.00018","90","","91.695","0.0016","90","","1919.74","0.06","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0473","0.0309","","","0.0671","0.0727","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022480","17.5364","0.0003","10.65933","0.00019","10.1718","0.0002","90","","90.6047","0.0016","90","","1901.27","0.06","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0458","0.0319","","","0.0684","0.0739","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","269400","2021-09-30","02:22:25",""
"2022481","17.445","0.0003","10.69412","0.00016","10.1501","0.00017","90","","90.1557","0.0016","90","","1893.58","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","1","WV3002","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour","Acta Crystallographica Section C","2021","77","10","659","667","10.1107/S2053229621008780","","","0.71073","MoKα","","0.0364","0.0261","","","0.0558","0.0595","","","","","","1.037","","","","has coordinates,has Fobs","269400","2021-09-30","02:22:25",""
"2022497","7.1209","0.0005","12.1988","0.0012","20.1202","0.0018","90","","90","","90","","1747.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Acridin-1-ium 4-aminosalicylate","Acridin-1-ium 4-amino-2-hydroxybenzoate","","- C20 H16 N2 O3 -","- C20 H16 N2 O3 -","- C80 H64 N8 O12 -","4","1","EF3021","Suganya, Suresh; Saravanan, Kandasamy; Jaganathan, Ramakrishnan; Kumaradhas, Poomani","Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules","Acta Crystallographica Section C","2021","77","12","790","799","10.1107/S2053229621011189","","x-ray","0.71073","MoKα","","0.0408","0.0369","","","0.1069","0.1124","","","","","","1.072","","","","has coordinates,has Fobs","271877","2022-01-06","22:35:09",""
"2022498","11.4959","0.0007","8.3756","0.0009","17.45","0.0016","90","","102.255","0.002","90","","1641.9","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Acridin-1-ium 5-chlorosalicylate","Acridin-1-ium 5-chloro-2-hydroxybenzoate","","- C20 H14 Cl N O3 -","- C20 H14 Cl N O3 -","- C80 H56 Cl4 N4 O12 -","4","1","EF3021","Suganya, Suresh; Saravanan, Kandasamy; Jaganathan, Ramakrishnan; Kumaradhas, Poomani","Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules","Acta Crystallographica Section C","2021","77","12","790","799","10.1107/S2053229621011189","","x-ray","0.71073","MoKα","","0.0605","0.0443","","","0.123","0.1322","","","","","","1.132","","","","has coordinates,has Fobs","271877","2022-01-06","22:35:09",""
"2022499","7.3436","0.0013","11.0761","0.0015","23.123","0.003","90","","90.835","0.005","90","","1880.6","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Acridin-1-ium hippurate monohydrate","Acridin-1-ium 2-benzamidoacetate monohydrate","","- C22 H20 N2 O4 -","- C22 H20 N2 O4 -","- C88 H80 N8 O16 -","4","1","EF3021","Suganya, Suresh; Saravanan, Kandasamy; Jaganathan, Ramakrishnan; Kumaradhas, Poomani","Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules","Acta Crystallographica Section C","2021","77","12","790","799","10.1107/S2053229621011189","","x-ray","0.71073","MoKα","","0.1033","0.0705","","","0.1483","0.1623","","","","","","1.066","","","","has coordinates,has Fobs","271877","2022-01-06","22:35:10",""
"2022500","5.5666","0.0004","8.7105","0.0006","9.8314","0.0007","90","","100.311","0.001","90","","469.01","0.06","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>catena</i>-Poly[[[(<i>S</i>)-2-amino-3-hydroxypropanoato-κ^2^<i>N</i>,<i>O</i>^1^]cobalt(II)]-μ-(<i>S</i>)-2-amino-3-hydroxypropanoato-κ^4^<i>O</i>^1^,<i>O</i>^3^:<i>N</i>,<i>O</i>^1'^]","","- C6 H12 Co N2 O6 -","- C6 H12 Co N2 O6 -","- C12 H24 Co2 N4 O12 -","2","1","OP3014","Dzesse T., Christelle N.; Majoumo-Mbe, Felicite; Nfor, Emmanuel N.; Bourne, Susan A.","A homochiral coordination polymer of cobalt(II) and <small>L</small>-serine","Acta Crystallographica Section C","2021","77","12","764","769","10.1107/S2053229621011347","","","0.71073","MoKα","","0.0217","0.021","","","0.0474","0.0477","","","","","","1.032","","","","has coordinates,has Fobs","271880","2022-01-06","22:35:45",""
"2022501","8.4792","0.0006","10.1307","0.0007","16.3774","0.0011","90","","93.485","0.001","90","","1404.22","0.17","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Co(abpt)2(NCS)2]","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)cobalt(II)","","- C26 H20 Co N14 S2 -","- C26 H20 Co N14 S2 -","- C52 H40 Co2 N28 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","x-ray","0.71073","MoKα","","0.0531","0.0391","","","0.0874","0.0928","","","","","","1.062","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:34",""
"2022502","11.4978","0.0005","9.5235","0.0004","12.7179","0.0005","90","","100.771","0.001","90","","1368.07","0.1","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)cobalt(II)","","- C26 H20 Co N14 S2 -","- C26 H20 Co N14 S2 -","- C52 H40 Co2 N28 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","x-ray","0.71073","MoKα","","0.0378","0.0283","","","0.0618","0.0647","","","","","","1.029","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:35",""
"2022503","8.4041","0.0007","10.0681","0.0009","16.236","0.0014","90","","93.06","0.002","90","","1371.8","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)nickel(II)","","- C26 H20 N14 Ni S2 -","- C26 H20 N14 Ni S2 -","- C52 H40 N28 Ni2 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","","0.71073","MoKα","","0.0595","0.0365","","","0.0777","0.0851","","","","","","1.022","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:36",""
"2022504","11.586","0.0014","9.5489","0.0012","12.8132","0.0016","90","","100.806","0.002","90","","1392.4","0.3","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Ni(abpt)2(NCS)2]","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)nickel(II)","","- C26 H20 N14 Ni S2 -","- C26 H20 N14 Ni S2 -","- C52 H40 N28 Ni2 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","x-ray","0.71073","MoKα","","0.1047","0.0582","","","0.1195","0.1361","","","","","","1.055","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:36",""
"2022505","8.487","0.005","10.249","0.006","16.539","0.01","90","","93.419","0.013","90","","1436.1","1.5","300","2","300","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Co(abpt)2(NCS)2]","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)cobalt(II)","","- C26 H20 Co N14 S2 -","- C26 H20 Co N14 S2 -","- C52 H40 Co2 N28 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","x-ray","0.71073","MoKα","","0.1258","0.0593","","","0.1397","0.166","","","","","","1.024","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:36",""
"2022506","11.5855","0.0006","9.5998","0.0005","12.8411","0.0006","90","","101.3","0.001","90","","1400.48","0.12","300","2","300","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Co(abpt)2(NCS)2]","Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)cobalt(II)","","- C26 H20 Co N14 S2 -","- C26 H20 Co N14 S2 -","- C52 H40 Co2 N28 S4 -","2","0.5","OC3012","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B","Acta Crystallographica Section C","2021","77","12","777","781","10.1107/S2053229621010251","","","0.71073","MoKα","","0.0486","0.0335","","","0.0735","0.0791","","","","","","1.03","","","","has coordinates,has Fobs","271881","2022-01-06","22:36:36",""
"2022507","7.7181","0.0005","8.2139","0.0006","8.7684","0.0006","79.847","0.006","66.782","0.007","64.907","0.007","462.62","0.07","100","0.2","100","0.2","","","","","","","","6","P -1","-P 1","2","","3-(Dimethylamino)-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]-oxadiazaborinin-9-ium-1-uide","","- C8 H10 B F2 N3 O -","- C8 H10 B F2 N3 O -","- C16 H20 B2 F4 N6 O2 -","2","1","WV3007","Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana","Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates","Acta Crystallographica Section C","2021","77","12","807","813","10.1107/S2053229621012249","","","0.71073","MoKα","","0.0498","0.0433","","","0.1214","0.1291","","","","","","1.072","","","","has coordinates,has Fobs","271882","2022-01-06","22:38:10",""
"2022508","8.1445","0.0003","8.2758","0.0003","12.7398","0.0006","93.518","0.004","105.066","0.004","95.613","0.003","821.83","0.06","100","0.2","100","0.2","","","","","","","","6","P -1","-P 1","2","","3-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]oxadiazaborinin-9-ium-1-uide","","- C18 H18 B F2 N3 O -","- C18 H18 B F2 N3 O -","- C36 H36 B2 F4 N6 O2 -","2","1","WV3007","Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana","Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates","Acta Crystallographica Section C","2021","77","12","807","813","10.1107/S2053229621012249","","","0.71073","MoKα","","0.0719","0.0526","","","0.1357","0.153","","","","","","1.03","","","","has coordinates,has Fobs","271882","2022-01-06","22:38:11",""
"2022509","11.0241","0.0014","18.827","0.003","6.881","0.0011","90","","92.816","0.004","90","","1426.4","0.4","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[aqua[μ~3~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)benzoato-κ^3^<i>N</i>^4^:<i>N</i>^4'^:<i>O</i>]chloridomanganese(II)] monohydrate]","","- C11 H11 Cl Mn N6 O4 -","- C11 H11 Cl Mn N6 O4 -","- C44 H44 Cl4 Mn4 N24 O16 -","4","1","EF3023","Zhao, Dan; An, Yanyan; Guo, Tingting; Yan, Juanzhi; Song, Danmei","A three-dimensional manganese(II) coordination polymer with two functional properties: magnetism and photochemical detection","Acta Crystallographica Section C","2021","77","12","782","789","10.1107/S2053229621011797","","","0.71073","MoKα","","0.0936","0.0484","","","0.0813","0.0942","","","","","","1.024","","","","has coordinates,has Fobs","271883","2022-01-06","22:38:39",""
"2022510","5.8737","0.0009","8.3842","0.0013","13.788","0.002","90","","95.025","0.002","90","","676.4","0.18","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[diaqua[μ~3~-(<i>S</i>)-2-(benzylamino)succinato-κ^4^<i>N</i>,<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^]cadmium(II)] monohydrate]","","- C11 H17 Cd N O7 -","- C11 H17 Cd N O7 -","- C22 H34 Cd2 N2 O14 -","2","1","YP3220","Liu, Yan; Zhang, Hong-Tao","A new two-dimensional folding sheet-like coordination polymer assembled from cadmium(II) and (<i>S</i>)-2-(benzylamino)succinic acid: synthesis, structure and properties","Acta Crystallographica Section C","2021","77","12","770","776","10.1107/S2053229621011578","","","0.71073","MoKα","","0.0378","0.0303","","","0.0609","0.0642","","","","","","0.941","","","","has coordinates,has Fobs","271884","2022-01-06","22:39:20",""
"2022511","5.7626","0.0004","36.693","0.002","14.3279","0.001","90","","90.07","0.01","90","","3029.6","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(4-Methoxyphenyl)-7-phenylpyrazolo[1,5-<i>c</i>]pyrimidine","","- C19 H15 N3 O -","- C19 H15 N3 O -","- C152 H120 N24 O8 -","8","2","VP3019","Trivedi, Laxmikant; Gupta, Kratika; Mishra, Vipin; Gopakumar, Thiruvancheril G.; Gupta, Atul; Vasudev, Prema G.","Crystal structure and self-assembly on graphite of a pyrazolo[1,5-<i>c</i>]pyrimidine derivative","Acta Crystallographica Section C","2021","77","12","757","763","10.1107/S2053229621011232","","","0.71073","MoKα","","0.1146","0.0455","","","0.0996","0.1199","","","","","","0.848","","","","has coordinates,has Fobs","271885","2022-01-06","22:39:44",""
"2022567","9.2801","0.0006","15.433","0.0009","17.1702","0.0011","90","","95.116","0.006","90","","2449.3","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Etravirine dimethyl sulfoxide monosolvate","4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethyl sulfoxide monosolvate","","- C22 H21 Br N6 O2 S -","- C22 H21 Br N6 O2 S -","- C88 H84 Br4 N24 O8 S4 -","4","1","VP3022","Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe","New solvates and a salt of the anti-HIV compound etravirine","Acta Crystallographica Section C","2021","77","11","698","706","10.1107/S2053229621010482","","","1.54184","CuKα","","0.0807","0.0657","","","0.1838","0.2136","","","","","","1.041","","","","has coordinates,has Fobs","273079","2022-02-22","02:56:11",""
"2022568","8.6953","0.0005","9.3336","0.0008","15.1494","0.0011","96.181","0.006","102.323","0.006","95.632","0.006","1184.87","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","Etravirine dimethyl sulfoxide monosolvate","4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethyl sulfoxide monosolvate","","- C22 H21 Br N6 O2 S -","- C22 H21 Br N6 O2 S -","- C44 H42 Br2 N12 O4 S2 -","2","1","VP3022","Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe","New solvates and a salt of the anti-HIV compound etravirine","Acta Crystallographica Section C","2021","77","11","698","706","10.1107/S2053229621010482","","","1.54184","CuKα","","0.0753","0.0689","","","0.1919","0.2101","","","","","","1.072","","","","has coordinates,has Fobs","273079","2022-02-22","02:56:12",""
"2022569","8.8344","0.0004","11.2114","0.0007","13.3205","0.0008","100.065","0.005","98.949","0.004","96.828","0.004","1268.67","0.13","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Etravirine dimethylacetamide monosolvate","4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethylacetamide monosolvate","","- C24 H24 Br N7 O2 -","- C24 H24 Br N7 O2 -","- C48 H48 Br2 N14 O4 -","2","1","VP3022","Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe","New solvates and a salt of the anti-HIV compound etravirine","Acta Crystallographica Section C","2021","77","11","698","706","10.1107/S2053229621010482","","","1.54184","CuKα","","0.0625","0.0514","","","0.1396","0.1552","","","","","","1.035","","","","has coordinates,has Fobs","273079","2022-02-22","02:56:12",""
"2022570","8.7721","0.0001","22.3659","0.0004","23.6458","0.0006","90","","93.364","0.002","90","","4631.22","0.15","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Etravirine 1,4-dioxane 0.75-solvate","4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile 1,4-dioxane 0.75-solvate","","- C23 H21 Br N6 O2.5 -","- C23 H21 Br N6 O2.5 -","- C184 H168 Br8 N48 O20 -","8","2","VP3022","Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe","New solvates and a salt of the anti-HIV compound etravirine","Acta Crystallographica Section C","2021","77","11","698","706","10.1107/S2053229621010482","","","1.54184","CuKα","","0.0808","0.0548","","","0.1191","0.1321","","","","","","1.043","","","","has coordinates,has Fobs","273079","2022-02-22","02:56:12",""
"2022571","15.5664","0.0006","15.3769","0.0007","18.4445","0.0008","90","","109.359","0.004","90","","4165.3","0.3","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","Etravirinium oxalate","6-Amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate","","- C21 H16 Br N6 O3 -","- C21 H16 Br N6 O3 -","- C168 H128 Br8 N48 O24 -","8","1","VP3022","Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe","New solvates and a salt of the anti-HIV compound etravirine","Acta Crystallographica Section C","2021","77","11","698","706","10.1107/S2053229621010482","","x-ray","0.71073","MoKα","","0.0721","0.0426","","","0.1177","0.139","","","","","","0.876","","","","has coordinates,has Fobs","273079","2022-02-22","02:56:13",""
"2022572","13.8013","0.0008","14.5077","0.0008","17.1208","0.001","90","","90","","90","","3428","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Poly[[triaqua(μ~4~-(2<i>R</i>,2'<i>R</i>)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-κ^7^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^,<i>O</i>^4''^)(μ~3~-(2<i>R</i>,2'<i>R</i>)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-κ^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4^)dicadmium(II)] dihydrate]","","- C28 H38 Cd2 N4 O17 -","- C28 H38 Cd2 N4 O17 -","- C112 H152 Cd8 N16 O68 -","4","1","LF3123","Zhang, Hong-Tao; Wang, Xiao-Long","A new three-dimensional twofold interpenetrated cadmium(II) metal–organic framework: synthesis, structure and photoluminescence properties","Acta Crystallographica Section C","2021","77","11","691","697","10.1107/S2053229621010524","","","0.71073","MoKα","","0.0213","0.0198","","","0.047","0.0477","","","","","","1.036","","","","has coordinates,has Fobs","273080","2022-02-22","02:57:30",""
"2022573","12.4158","0.0006","12.7108","0.0009","18.3698","0.0007","90","","90","","90","","2899","0.3","240","","240","","","","","","","","","5","P n m a","-P 2ac 2n","62","Dicalcium barium hexakis(propanoate)","Poly[hexa-μ-propanoato-bariumdicalcium]","","- C18 H30 Ba Ca2 O12 -","- C18 H30 Ba Ca2 O12 -","- C72 H120 Ba4 Ca8 O48 -","4","0.5","JX3066","Fábry, Jan; Dušek, Michal","Low-temperature phases of dicalcium barium hexakis(propanoate)","Acta Crystallographica Section C","2021","77","11","683","690","10.1107/S205322962101024X","","x-ray","0.71073","MoKα","","0.0525","0.0383","","","0.0748","0.0772","","","","2.35","2.35","2.22","","","","has coordinates,has Fobs","273081","2022-02-22","02:58:33",""
"2022574","12.3585","0.0006","12.6","0.0006","18.0846","0.0008","90","","90","","90","","2816.1","0.2","130","","130","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Barium dicalcium hexakis(propanoate)","Poly[hexakis-μ-propanoato-bariumdicalcium]","","- C18 H30 Ba Ca2 O12 -","- C18 H30.0012 Ba Ca2 O12 -","- C72 H120.005 Ba4 Ca8 O48 -","4","1","JX3066","Fábry, Jan; Dušek, Michal","Low-temperature phases of dicalcium barium hexakis(propanoate)","Acta Crystallographica Section C","2021","77","11","683","690","10.1107/S205322962101024X","","x-ray","0.71073","MoKα","","0.0314","0.0277","","","0.0603","0.0612","","","","1.69","1.69","1.65","","","","has coordinates,has Fobs","273081","2022-02-22","02:58:33",""
"2022575","9.244","0.004","10.465","0.005","10.998","0.005","93.969","0.005","97.973","0.005","94.312","0.005","1047.2","0.8","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(Ferrocene-1,1'-diyl)bis(bis{2-[(dimethylamino)methyl]phenyl}phosphine selenide)","","- C46 H56 Fe N4 P2 Se2 -","- C46 H56 Fe N4 P2 Se2 -","- C46 H56 Fe N4 P2 Se2 -","1","0.5","ZO3012","Kunchur, Harish S.; Mondal, Dipanjan; Rao, Sowmya; Mague, Joel T.; Balakrishna, Maravanji S.","Synthesis, structural, characterization and Hirshfeld analysis of a bisselenide and a zinc complex of a new hemilabile ferrocenylbisphosphane, [Fe{C~5~H~4~P(C~6~H~4~CH~2~NMe~2~-<i>o</i>)~2~}~2~]","Acta Crystallographica Section C","2021","77","11","725","733","10.1107/S205322962101072X","","","0.71073","MoKα","","0.0641","0.0576","","","0.1627","0.17","","","","","","1.047","","","","has coordinates,has Fobs","273082","2022-02-22","02:59:27",""
"2022576","10.115","0.0013","10.7515","0.0014","26.637","0.003","96.791","0.002","91.486","0.002","116.491","0.002","2564.4","0.6","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","[μ-1,1'-Bis(bis{2-[(dimethylamino)methyl]phenyl}phosphanyl)ferrocene-κ^2^<i>N</i>,<i>P</i>:κ^2^<i>N</i>',<i>P</i>']bis[dichloridozinc(II)] dichloromethane monosolvate","","- C47 H58 Cl6 Fe N4 P2 Zn2 -","- C47 H58 Cl6 Fe N4 P2 Zn2 -","- C94 H116 Cl12 Fe2 N8 P4 Zn4 -","2","1","ZO3012","Kunchur, Harish S.; Mondal, Dipanjan; Rao, Sowmya; Mague, Joel T.; Balakrishna, Maravanji S.","Synthesis, structural, characterization and Hirshfeld analysis of a bisselenide and a zinc complex of a new hemilabile ferrocenylbisphosphane, [Fe{C~5~H~4~P(C~6~H~4~CH~2~NMe~2~-<i>o</i>)~2~}~2~]","Acta Crystallographica Section C","2021","77","11","725","733","10.1107/S205322962101072X","","","0.71073","MoKα","","0.0671","0.0548","","","0.1203","0.1277","","","","","","1.032","","","","has coordinates,has Fobs","273082","2022-02-22","02:59:27",""
"2022577","7.86","0.0016","16.233","0.0009","23.103","0.002","90","","90","","90","","2947.7","0.7","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","compound (I)","<i>catena</i>-Poly[[[diaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-2,3-bis(benzoyloxy)butanedioato-κ^2^<i>O</i>^2^:<i>O</i>^3^] dihydrate]","","- C28 H28 Mn N2 O12 -","- C28 H28 Mn N2 O12 -","- C112 H112 Mn4 N8 O48 -","4","1","QF3051","Jiao, Yuan; Jin, Fu-Ning; Feng, Si-Si; Wang, Ai; Englert, Ulli","Synthesis, crystal structure and magnetic properties of a one-dimensional Mn^2+^ complex constructed from (+)-dibenzoyltartaric acid and 2,2'-bipyridine","Acta Crystallographica Section C","2021","77","11","707","712","10.1107/S2053229621010627","","","0.75","synchrotron","","0.0442","0.0424","","","0.1098","0.1113","","","","","","1.038","","","","has coordinates,has Fobs","273084","2022-02-22","03:00:40",""
"2022578","14.438","0.003","8.555","0.002","21.315","0.004","90","","90","","90","","2632.8","1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Poly[[μ~2~-4,4'-bis(2-methylimidazol-1-yl)-[1,1'-biphenyl]](μ~2~-5-methylisophthalato)cadmium(II)]","","- C29 H24 Cd N4 O4 -","- C29 H24 Cd N4 O4 -","- C116 H96 Cd4 N16 O16 -","4","1","QF3049","Chen, Hui-Ru","A cadmium(II) coordination polymer with a fivefold interpenetrating diamondoid three-dimensional framework: synthesis, crystal structure, luminescence and photocatalytic properties","Acta Crystallographica Section C","2021","77","11","734","739","10.1107/S2053229621010639","","","0.71075","MoKα","","0.0401","0.0294","","","0.0572","0.0601","","","","","","1.054","","","","has coordinates,has Fobs","273085","2022-02-22","03:01:13",""
"2312027","6.661","0.003","9.833","0.005","12.612","0.006","74.277","0.006","79.224","0.006","84.609","0.007","780.3","0.6","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua-[μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato]calcium(II)] monohydrate]","","- C12 H16 Ca N2 O9 -","- C12 H16 Ca N2 O9 -","- C24 H32 Ca2 N4 O18 -","2","1","DG3022","Liu, Huang Huang; Liang, Chu Heng; Liu, Yan; Zhang, Hong Tao","A two-dimensional calcium (II) coordination polymer constructed from 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and properties.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 11","675","682","10.1107/S205322962101041X","","","0.71073","MoKα","","0.0747","0.0417","","","0.0827","0.0962","","","","","","0.996","","","","has coordinates,has disorder,has Fobs","273083","2022-02-22","03:00:04",""
"2312347","10.0732","0.0003","10.0051","0.0002","14.7474","0.0004","90","","109.945","0.003","90","","1397.15","0.07","130","2","130","2","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine chloroform monosolvate","","- C30 H26 Cl3 N O4 -","- C30 H26 Cl3 N O4 -","- C60 H52 Cl6 N2 O8 -","2","1","EF3022","Czapik, Agnieszka; Kwit, Marcin","Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 12","745","756","10.1107/S2053229621011098","","","1.54184","CuKα","","0.0487","0.0483","","","0.1287","0.1293","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","287487","2023-11-08","03:10:51",""
"2312348","10.04475","0.00013","9.82563","0.00012","14.59465","0.00018","90","","108.742","0.0013","90","","1364.05","0.03","130","2","130","2","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine dichloromethane monosolvate","","- C30 H27 Cl2 N O4 -","- C30 H27 Cl2 N O4 -","- C60 H54 Cl4 N2 O8 -","2","1","EF3022","Czapik, Agnieszka; Kwit, Marcin","Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 12","745","756","10.1107/S2053229621011098","","","1.54184","CuKα","","0.0395","0.0351","","","0.0929","0.0951","","","","","","1.051","","","","has coordinates,has Fobs","287487","2023-11-08","03:11:02",""
"2312349","9.27898","0.00012","32.3574","0.0004","9.96336","0.00012","90","","90","","90","","2991.44","0.06","130","2","130","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine chloroform monosolvate","","- C30 H26 Cl3 N O4 -","- C30 H26 Cl3 N O4 -","- C120 H104 Cl12 N4 O16 -","4","1","EF3022","Czapik, Agnieszka; Kwit, Marcin","Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 12","745","756","10.1107/S2053229621011098","","","1.54184","CuKα","","0.0339","0.0323","","","0.0829","0.084","","","","","","1.015","","","","has coordinates,has Fobs","287487","2023-11-08","03:11:08",""
"2312350","9.28862","0.00009","10.34013","0.00009","24.3525","0.0002","90","","90","","90","","2338.95","0.04","130","2","130","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine dichloromethane 0.1-solvate","","- C29.1 H25.2 Cl0.2 N O4 -","- C29.1 H25.2 Cl0.2 N O4 -","- C116.4 H100.8 Cl0.8 N4 O16 -","4","1","EF3022","Czapik, Agnieszka; Kwit, Marcin","Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 12","745","756","10.1107/S2053229621011098","","","1.54184","CuKα","","0.0314","0.031","","","0.0852","0.0855","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","287487","2023-11-08","03:11:19",""
"2312351","10.00099","0.00016","9.33129","0.00013","31.8959","0.0005","90","","90.4958","0.0013","90","","2976.48","0.08","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine chloroform sesquisolvate","","- C30.5 H26.5 Cl4.5 N O4 -","- C30.5 H26.5 Cl4.5 N O4 -","- C122 H106 Cl18 N4 O16 -","4","1","EF3022","Czapik, Agnieszka; Kwit, Marcin","Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.","Acta crystallographica. Section C, Structural chemistry","2021","77","Pt 12","745","756","10.1107/S2053229621011098","","","1.54184","CuKα","","0.0747","0.0577","","","0.1467","0.1584","","","","","","1.043","","","","has coordinates,has Fobs","287487","2023-11-08","03:11:33",""