# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T10:44:02+01:00
# Query:
# SELECT data.*
# FROM
# data JOIN jaltnames
# ON altname = journal
# WHERE
# (status is null or status != 'retracted') and
# (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section C') AND volume = 70 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
"2019372","8.6637","0.001","10.3098","0.0013","10.7255","0.0013","76.253","0.01","71.401","0.009","70.983","0.009","848.81","0.19","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","5-Propyl-2-thiouracil","","- C7 H10 N2 O S -","- C7 H10 N2 O S -","- C28 H40 N8 O4 S4 -","4","2","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0507","0.0401","","","0.1002","0.1048","","","","","","1","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019373","4.3141","0.0006","16.9101","0.0018","8.9965","0.0012","90","","93.593","0.01","90","","655.02","0.14","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-Methoxy-2-thiouracil","","- C5 H6 N2 O2 S -","- C5 H6 N2 O2 S -","- C20 H24 N8 O8 S4 -","4","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.05","0.043","","","0.1082","0.1119","","","","","","1.064","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019374","13.225","0.003","6.4726","0.0008","13.867","0.003","90","","97.17","0.015","90","","1177.7","0.4","173","2","173","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","5-Methoxy-2-thiouracil‒dimethylacetamide (1/1)","","- C9 H15 N3 O3 S -","- C9 H15 N3 O3 S -","- C36 H60 N12 O12 S4 -","4","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.1152","0.0766","","","0.1736","0.1901","","","","","","1.115","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019375","6.8295","0.001","15.2624","0.0018","7.0948","0.0011","90","","112.336","0.011","90","","684.04","0.18","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5,6-Dimethyl-2-thiouracil","","- C6 H8 N2 O S -","- C6 H8 N2 O S -","- C24 H32 N8 O4 S4 -","4","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0587","0.0568","","","0.1466","0.1487","","","","","","1.067","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019376","15.2437","0.0006","6.8275","0.0017","23.555","0.002","90","","90","","90","","2451.5","0.7","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","5,6-Dimethyl-2-thiouracil‒1-methylpyrrolidin-2-one (1/1)","","- C11 H17 N3 O2 S -","- C11 H17 N3 O2 S -","- C88 H136 N24 O16 S8 -","8","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0638","0.0584","","","0.1249","0.1286","","","","","","1.123","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019377","8.5895","0.0013","8.6241","0.0014","15.35","0.002","100.404","0.013","95.341","0.012","119.496","0.011","951.2","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","5,6-Dimethyl-2-thiouracil‒dimethylformamide (2/1)","","- C15 H23 N5 O3 S2 -","- C15 H23 N5 O3 S2 -","- C30 H46 N10 O6 S4 -","2","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0519","0.0431","","","0.1119","0.1193","","","","","","1.06","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019378","8.0876","0.0014","11.1034","0.0017","11.9115","0.0017","80.017","0.012","70.979","0.012","75.575","0.013","974.4","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","5,6-Dimethyl2-thiouracil‒dimethylacetamide (2/1)","","- C16 H25 N5 O3 S2 -","- C16 H25 N5 O3 S2 -","- C32 H50 N10 O6 S4 -","2","1","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0458","0.0349","","","0.0897","0.094","","","","","","1.019","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019379","8.1597","0.0014","22.612","0.003","10.5576","0.0017","90","","105.459","0.013","90","","1877.5","0.5","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-Dimethyl-2-thiouracil‒dimethyl sulfoxide (2/1)","","- C7 H11 N2 O1.5 S1.5 -","- C7 H11 N2 O1.5 S1.5 -","- C56 H88 N16 O12 S12 -","8","2","EG3147","Hützler, Wilhelm Maximilian; Egert, Ernst","N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' R^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives","Acta Crystallographica Section C","2014","70","2","241","249","10.1107/S2053229614001387","","","0.71073","MoKα","","0.0903","0.0705","","","0.1709","0.1797","","","","","","1.11","","","","has coordinates","188723","2020-10-21","18:00:00",""
"2019380","6.1241","0.0012","8.4939","0.0017","10.224","0.002","67.94","0.03","80.46","0.03","77.48","0.03","479.1","0.2","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","Poly[[aqua(μ-oxalato)[1H-1,2,4-triazole-5(4H)-thione]cadmium(II)] monohydrate]","","- C4 H7 Cd N3 O6 S -","- C4 H7 Cd N3 O6 S -","- C8 H14 Cd2 N6 O12 S2 -","2","1","WQ3053","Liang, Qian; Wang, Yu-Lin; Zhao, Yan; Cao, Gao-Juan","The coordination polymer poly[[aqua(μ-oxalato)[1H-1,2,4-triazole-5(4H)-thione]cadmium(II)] monohydrate]","Acta Crystallographica Section C","2014","70","2","182","184","10.1107/S2053229614000102","","","0.71073","MoKα","","0.0239","0.0231","","","0.0562","0.0609","","","","","","1.084","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019381","9.4532","0.0009","6.1789","0.0008","24.906","0.003","90","","96.513","0.011","90","","1445.4","0.3","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Benzamidinium 3-methoxybenzoate","[Amino(phenyl)methylidene]azanium 3-methoxybenzoate","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BG3168","Portalone, Gustavo","Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine","Acta Crystallographica Section C","2014","70","2","225","229","10.1107/S2053229614001090","","","0.71069","MoKα","","0.093","0.0549","","","0.1131","0.1273","","","","","","1.049","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019382","9.4676","0.0007","6.8888","0.0006","21.7018","0.0012","90","","92.4498","0.0007","90","","1414.11","0.18","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Benzamidinium 4-methoxybenzoate","[Amino(phenyl)methylidene]azanium 4-methoxybenzoate","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BG3168","Portalone, Gustavo","Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine","Acta Crystallographica Section C","2014","70","2","225","229","10.1107/S2053229614001090","","","0.71069","MoKα","","0.1326","0.0544","","","0.1002","0.1171","","","","","","0.927","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019383","22.8771","0.0015","7.8631","0.0003","23.1789","0.0013","90","","117.515","0.008","90","","3697.9","0.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzamidinium 3,4,5-trimethoxybenzoate monohydrate","[Amino(phenyl)methylidene]azanium 3,4,5-trimethoxybenzoate monohydrate","","- C17 H22 N2 O6 -","- C17 H22 N2 O6 -","- C136 H176 N16 O48 -","8","2","BG3168","Portalone, Gustavo","Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine","Acta Crystallographica Section C","2014","70","2","225","229","10.1107/S2053229614001090","","","0.71069","MoKα","","0.0911","0.0566","","","0.1211","0.1342","","","","","","1.043","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019384","11.1321","0.0008","20.371","0.001","21.0194","0.0002","62.239","0.001","88.847","0.001","74.372","0.001","4030.9","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","1,1,3,3,5,5,7,7-Octabutyl-7-[((E)-2-cyano-3-{9-[2-(2-methoxyethoxy)ethyl]-9H-carbazol-3-yl}prop-2-enoyl)oxy]-4,8-dimethyl-2,4,6,8-tetroxa-1,3,5,7-tetrastannatricyclo[4.2.0.0^2,5^]oct-3-yl (E)-2-cyano-3-{9-[2-(2-methoxyethoxy)ethyl]-9H-carbazol-3-yl}prop-2-enoate","","- C76 H116 N4 O12 Sn4 -","- C76 H116 N4 O12 Sn4 -","- C152 H232 N8 O24 Sn8 -","2","1","","Wang, Hui; Liu, Wen-Mo; Zhang, Jun; Wu, Jie-Ying; Tian, Yu-Peng","A tetranuclear organotin compound consisting of a core of three fused Sn~2~O~2~ rings","Acta Crystallographica Section C","2014","70","2","185","188","10.1107/S2053229614000758","","","0.71073","MoKα","","0.0522","0.0393","","","0.1139","0.1224","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019385","7.4793","0.0006","15.641","0.0013","12.0962","0.0011","90","","104.831","0.005","90","","1367.9","0.2","93","2","93","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,5-Bis(2,6-difluorophenyl)penta-1,4-dien-3-one","","- C17 H10 F4 O -","- C17 H10 F4 O -","- C68 H40 F16 O4 -","4","1","EG3145","Schwarzer, Anke; Weber, Edwin","Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution","Acta Crystallographica Section C","2014","70","2","202","206","10.1107/S2053229613034232","","","0.71073","MoKα","","0.0888","0.0438","","","0.1015","0.1163","","","","","","0.99","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2019386","7.6508","0.0002","11.1075","0.0003","15.6428","0.0003","90","","91.572","0.001","90","","1328.84","0.06","93","2","93","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2E,2'E)-1,1'-[2,4-Bis(2,6-difluorophenyl)cyclobutane-1,3-diyl]bis[3-(2,6-difluorophenyl)prop-2-en-1-one]","","- C34 H20 F8 O2 -","- C34 H20 F8 O2 -","- C68 H40 F16 O4 -","2","0.5","EG3145","Schwarzer, Anke; Weber, Edwin","Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution","Acta Crystallographica Section C","2014","70","2","202","206","10.1107/S2053229613034232","","","0.71073","MoKα","","0.0411","0.0322","","","0.0847","0.09","","","","","","1.069","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019387","13.9269","0.0004","11.9137","0.0003","14.0158","0.0005","90","","96.665","0.003","90","","2309.8","0.12","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis{2-[(3,5-diphenyl-1H-pyrrol-2-ylidene-κN)amino]-3,5-diphenylpyrrol-1-ido-κN}palladium(II)","","- C64 H44 N6 Pd -","- C64 H44 N6 Pd -","- C128 H88 N12 Pd2 -","2","0.5","GZ3242","Jones, Roderick C.; Müller-Bunz, Helge; Evans, Paul; O'Shea, Donal F.","Bis{2-[(3,5-diphenyl-1H-pyrrol-2-ylidene-κN)amino]-3,5-diphenylpyrrol-1-ido-κN}palladium(II): a homoleptic four-coordinate tetraphenylazadipyrromethene complex of palladium","Acta Crystallographica Section C","2014","70","2","165","168","10.1107/S2053229614000084","","","1.54184","CuKα","","0.0641","0.0503","","","0.1177","0.1252","","","","","","1.078","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019388","13.0883","0.0004","6.0413","0.0001","14.5542","0.0004","90","","115.306","0.003","90","","1040.37","0.05","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","1,3-Dimethyl-2,6-dioxo-7H-purin-9-ium tetrafluoroborate","","- C7 H9 B F4 N4 O2 -","- C7 H9 B F4 N4 O2 -","- C28 H36 B4 F16 N16 O8 -","4","1","GZ3251","Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig","Four salt phases of theophylline","Acta Crystallographica Section C","2014","70","2","220","224","10.1107/S2053229614000825","","","0.71073","MoKα","","0.0397","0.0334","","","0.0772","0.0816","","","","","","1.046","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019389","13.8664","0.0007","6.4623","0.0003","11.3634","0.0006","90","","90","","90","","1018.26","0.09","123","2","123","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","1,3-Dimethyl-2,6-dioxo-7H-purin-9-ium chloride","","- C7 H11 Cl N4 O3 -","- C7 H11 Cl N4 O3 -","- C28 H44 Cl4 N16 O12 -","4","0.5","GZ3251","Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig","Four salt phases of theophylline","Acta Crystallographica Section C","2014","70","2","220","224","10.1107/S2053229614000825","","","1.5418","CuKα","","0.0293","0.029","","","0.081","0.0813","","","","","","1.117","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019390","14.012","0.0005","6.6151","0.0003","11.5297","0.0004","90","","90","","90","","1068.7","0.07","123","2","123","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","1,3-Dimethyl-2,6-dioxo-7H-purin-9-ium chloride monohydrate","","- C7 H11 Br N4 O3 -","- C7 H11 Br N4 O3 -","- C28 H44 Br4 N16 O12 -","4","0.5","GZ3251","Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig","Four salt phases of theophylline","Acta Crystallographica Section C","2014","70","2","220","224","10.1107/S2053229614000825","","","0.71073","MoKα","","0.0314","0.0251","","","0.0553","0.0577","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019391","32.081","0.003","4.5028","0.0003","12.8256","0.001","90","","103.524","0.009","90","","1801.3","0.3","123","2","123","2","","","","","","","","5","C 1 c 1","C -2yc","9","","1,3-Dimethyl-2,6-dioxo-7H-purin-9-ium bromide monohydrate","","- C7 H9 Cl N4 O2 -","- C7 H9 Cl N4 O2 -","- C56 H72 Cl8 N32 O16 -","8","2","GZ3251","Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig","Four salt phases of theophylline","Acta Crystallographica Section C","2014","70","2","220","224","10.1107/S2053229614000825","","","1.5418","CuKα","","0.0508","0.0475","","","0.126","0.1297","","","","","","1.073","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019392","15.119","0.003","15.119","0.003","10.368","0.004","90","","90","","90","","2370","1.1","291","2","291","2","","","","","","","","5","I -4","I -4","82","","Poly[tetrachlorido{μ~4~-tetrakis[(imidazol-1-yl)methyl]methane-κ^4^N^3^:N^3'^:N^3''^:N^3'''^}dizinc(II)]","","- C17 H20 Cl4 N8 Zn2 -","- C17 H20 Cl4 N8 Zn2 -","- C68 H80 Cl16 N32 Zn8 -","4","0.5","WQ3052","Su, Jian; Yao, Liu-Di; Zhang, Jun; Wu, Jie-Ying; Tian, Yu-Peng","Poly[tetrachlorido{μ~4~-tetrakis[(imidazol-1-yl)methyl]methane-κ^4^N^3^:N^3'^:N^3''^:N^3'''^}dizinc(II)] exhibiting a three-dimensional diamond topology","Acta Crystallographica Section C","2014","70","2","194","197","10.1107/S2053229614000047","","","0.71073","MoKα","","0.0437","0.0339","","","0.0436","0.0448","","","","","","0.943","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019393","11.773","0.002","9.9525","0.0018","13.76","0.003","90","","114.519","0.01","90","","1466.9","0.5","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-1-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylhydrazine","","- C17 H15 Cl N4 -","- C17 H15 Cl N4 -","- C68 H60 Cl4 N16 -","4","1","SF3218","Trilleras, Jorge; Utria, Michael; Cobo, Justo; Glidewell, Christopher","(E)-1-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylhydrazine: sheets built from π-stacked hydrogen-bonded chains","Acta Crystallographica Section C","2014","70","2","216","219","10.1107/S2053229614000680","","","0.71073","MoKα","","0.0902","0.0527","","","0.1185","0.1385","","","","","","1.04","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019394","7.0696","0.0008","17.2872","0.0016","6.6046","0.0007","90","","115.198","0.01","90","","730.36","0.14","213","2","213","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","poly[di-μ-chlorido-μ~4~-[1,4-bis(pyridazin-4-yl)benzene- -1:2:3:4κ^4^N^1^:N^2^:N^1'^:N^2'^]dicopper(I)]","","- C14 H10 Cl2 Cu2 N4 -","- C14 H10 Cl2 Cu2 N4 -","- C28 H20 Cl4 Cu4 N8 -","2","0.5","SF3217","Degtyarenko, Anna S.; Domasevitch, Konstantin V.","Anion···π interactions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands","Acta Crystallographica Section C","2014","70","2","173","177","10.1107/S2053229613034840","","","0.71073","MoKα","","0.0282","0.0225","","","0.0519","0.0528","","","","","","0.916","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019395","7.1998","0.0006","17.7305","0.0013","6.7135","0.0006","90","","115.668","0.009","90","","772.45","0.12","213","2","213","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","poly[di-μ-bromido-μ~4~-[1,4-bis(pyridazin-4-yl)benzene- -1:2:3:4κ^4^N^1^:N^2^:N^1'^:N^2'^]dicopper(I)]","","- C14 H10 Br2 Cu2 N4 -","- C14 H10 Br2 Cu2 N4 -","- C28 H20 Br4 Cu4 N8 -","2","0.5","SF3217","Degtyarenko, Anna S.; Domasevitch, Konstantin V.","Anion···π interactions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands","Acta Crystallographica Section C","2014","70","2","173","177","10.1107/S2053229613034840","","","0.71073","MoKα","","0.0375","0.0305","","","0.0727","0.0744","","","","","","0.934","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019396","11.417","0.002","15.127","0.003","13.953","0.003","90","","113.56","0.03","90","","2208.9","0.9","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[μ~2~-1,2-bis(pyridin-4-yl)ethene-κ^2^N:N'][μ~2~-2,2'-(diazenediyl)dibenzoato-κ^3^O,O':O'']cadmium(II)]","","- C26 H18 Cd N4 O4 -","- C26 H18 Cd N4 O4 -","- C104 H72 Cd4 N16 O16 -","4","1","FN3160","Liu, Lei-Lei; Zhou, Yan; Li, Ping; Tian, Jiang-Ya","A two-dimensional bilayered Cd^II^ coordination polymer with a three-dimensional supramolecular architecture incorporating 1,2-bis(pyridin-4-yl)ethene and 2,2'-(diazenediyl)dibenzoic acid","Acta Crystallographica Section C","2014","70","2","178","181","10.1107/S2053229613034591","","","0.71073","MoKα","","0.0392","0.0269","","","0.059","0.0648","","","","","","1.029","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019397","25.3826","0.0008","18.3013","0.0005","15.0344","0.0005","90","","122.244","0.001","90","","5907","0.3","223.15","","223.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[bis(μ~3~-cyclohexane-1,3,5-tricarboxylato)bis[μ~3~-1,3,5-tris(imidazol-1-ylmethyl)benzene]trizinc(II)] hexahydrate]","","- C54 H66 N12 O18 Zn3 -","- C54 H66 N12 O18 Zn3 -","- C216 H264 N48 O72 Zn12 -","4","0.5","SK3520","Zhong, Kai-Long","A novel three-dimensional Zn^II^ coordination polymer with 1,3,5-tris(imidazol-1-ylmethyl)benzene and cyclohexane-1,3,5-tricarboxylate ligands","Acta Crystallographica Section C","2014","70","2","189","193","10.1107/S2053229613034347","","","0.71073","MoKα","","0.0487","0.0356","","","0.092","0.098","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019398","13.182","0.003","13.214","0.003","12.374","0.003","90","","91.58","0.03","90","","2154.6","0.9","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[trimethylsulfonium [[dichloridoantimony(III)]-di-μ-chlorido]]","","- C3 H9 Cl4 S Sb -","- C3 H9 Cl4 S Sb -","- C24 H72 Cl32 S8 Sb8 -","8","1","KU3119","Liu, Ming-Liang; Kong, Li-Hui","Two novel trimethylsulfonium salts with polymeric {[SbCl~4~]^{-^}}~n~ or {[CdCl~3~]^{-^}}~n~ anions","Acta Crystallographica Section C","2014","70","2","169","172","10.1107/S2053229613034207","","","0.71073","MoKα","","0.0225","0.0204","","","0.0443","0.0448","","","","","","1.217","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019399","6.7443","0.0013","9.005","0.0018","15.224","0.003","90","","90","","90","","924.6","0.3","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","catena-Poly[trimethylsulfonium [cadmium(II)-tri-μ-chlorido]]","","- C3 H9 Cd Cl3 S -","- C3 H9 Cd Cl3 S -","- C12 H36 Cd4 Cl12 S4 -","4","1","KU3119","Liu, Ming-Liang; Kong, Li-Hui","Two novel trimethylsulfonium salts with polymeric {[SbCl~4~]^{-^}}~n~ or {[CdCl~3~]^{-^}}~n~ anions","Acta Crystallographica Section C","2014","70","2","169","172","10.1107/S2053229613034207","","","0.71073","MoKα","","0.0313","0.0293","","","0.0754","0.0768","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019400","5.102","0.001","14.464","0.003","9.226","0.0018","90","","104.74","0.03","90","","658.4","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Potassium [nickel(II)/iron(II)] iron(III) bis(orthophosphate)","","- Fe1.07 K Ni0.93 O8 P2 -","- Fe1.069 K Ni0.931 O8 P2 -","- Fe4.276 K4 Ni3.724 O32 P8 -","4","1","KU3117","Strutynska, Nataliya Yu.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.","KNi~0.93~Fe^II^~0.07~Fe^III^(PO~4~)~2~: a new type of structure for a compound of composition M^I^M^II^M^III^(PO~4~)~2~","Acta Crystallographica Section C","2014","70","2","160","164","10.1107/S2053229614000679","","","0.71073","MoKα","","0.0307","0.0228","","","","0.0518","","","","","","1.031","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019401","30.712","0.006","16.82","0.003","10.588","0.002","90","","90","","90","","5469.5","1.8","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","Tetrakis(2,2'-bipyridine-κ^2^N,N')di-μ~2~-carbonato-κ^4^O:O'-tetra-μ~3~-oxido-tetracobalt(III) pentadecahydrate","","- C42 H62 Co4 N8 O25 -","- C42 H58 Co4 N8 O25 -","- C168 H232 Co16 N32 O100 -","4","0.5","BG3165","Qi, Ji; Zhai, Xiang-Sheng; Zhu, Hong-Lin; Lin, Jian-Li","A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex","Acta Crystallographica Section C","2014","70","2","198","201","10.1107/S2053229614001107","","","0.71073","MoKα","","0.0677","0.0424","","","0.1061","0.1188","","","","","","0.987","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019402","6.0687","0.0003","6.7263","0.0004","9.8005","0.0003","97.858","0.004","95.503","0.004","100.655","0.004","386.44","0.03","120","0.1","120","","","","","","","","","5","P -1","-P 1","2","","1,1'-(Ethane-1,2-diyl)dipyridinium bis(perchlorate)","","- C12 H14 Cl2 N2 O8 -","- C12 H14 Cl2 N2 O8 -","- C12 H14 Cl2 N2 O8 -","1","0.5","LG3130","Gholizadeh, Mostafa; Pourayoubi, Mehrdad; Farimaneh, Masoumeh; Tarahhomi, Atekeh; Dušek, Michal; Eigner, Václav","Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate","Acta Crystallographica Section C","2014","70","2","230","235","10.1107/S2053229614000576","","","0.7107","MoKα","","0.0336","0.0296","","","0.1006","0.1039","","","","","","1.79","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019403","8.2189","0.0005","9.6676","0.0006","9.8361","0.0004","90","","98.359","0.004","90","","773.24","0.07","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1,1'-(Ethane-1,2-diyl)dipyridinium peroxodisulfate","1,1'-(Ethane-1,2-diyl)dipyridinium hexaoxo-μ-peroxo-disulfate(2-)","","- C12 H14 N2 O8 S2 -","- C12 H14 N2 O8 S2 -","- C24 H28 N4 O16 S4 -","2","0.5","LG3130","Gholizadeh, Mostafa; Pourayoubi, Mehrdad; Farimaneh, Masoumeh; Tarahhomi, Atekeh; Dušek, Michal; Eigner, Václav","Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate","Acta Crystallographica Section C","2014","70","2","230","235","10.1107/S2053229614000576","","","0.7107","MoKα","","0.0309","0.0283","","","0.0907","0.0923","","","","","","1.71","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019404","8.9697","0.0011","9.33","0.0009","19.9254","0.0012","90","","93.846","0.008","90","","1663.7","0.3","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-N-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine","","- C20 H19 N O3 -","- C20 H19 N O3 -","- C80 H76 N4 O12 -","4","1","SF3215","Garay, Alexander; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher","Comparison of N-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine and its reduction product N-(3,4,5-trimethoxybenzyl)naphthalen-1-amine","Acta Crystallographica Section C","2014","70","2","210","215","10.1107/S2053229613034839","","","0.71073","MoKα","","0.1286","0.0601","","","0.1356","0.1703","","","","","","1.024","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019405","9.446","0.0017","11.0868","0.0018","15.8195","0.0016","90","","90","","90","","1656.7","0.4","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(3,4,5-trimethoxybenzyl)naphthalen-1-amine","","- C20 H21 N O3 -","- C20 H21 N O3 -","- C80 H84 N4 O12 -","4","1","SF3215","Garay, Alexander; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher","Comparison of N-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine and its reduction product N-(3,4,5-trimethoxybenzyl)naphthalen-1-amine","Acta Crystallographica Section C","2014","70","2","210","215","10.1107/S2053229613034839","","","0.71073","MoKα","","0.0592","0.0416","","","0.0935","0.1047","","","","","","1.086","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019406","10.604","0.001","10.604","0.001","39.96","0.009","90","","90","","90","","4493.3","1.2","293","2","293","2","","","","","","","","5","P 41 2 2","P 4w 2c","91","","Bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol","","- C42 H57 Cl7 N2 O3 -","- C42 H57 Cl7 N2 O3 -","- C168 H228 Cl28 N8 O12 -","4","0.5","EM3064","Cai, Xiao-Qing; Jin, Zhi Min","A hydrogen-bonded three-component complex: bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol","Acta Crystallographica Section C","2014","70","2","207","209","10.1107/S2053229613033810","","","0.71073","MoKα","","0.064","0.0579","","","0.1447","0.1461","","","","","","1.099","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019407","10.014","0.002","9.758","0.002","13.667","0.003","90","","98.668","0.008","90","","1320.2","0.5","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","catena-Poly[[dichloridomanganese(II)]-μ-1,1-diphenyl-3,3'-[(1R,2R)-cyclohexane-1,2-diylbis(azaniumylylidene)]dibut-1-en-1-olate-κ^2^O:O']","","- C26 H30 Cl2 Mn N2 O2 -","- C26 H30 Cl2 Mn N2 O2 -","- C52 H60 Cl4 Mn2 N4 O4 -","2","1","EM3065","Zhang, Qi-Long; Pan, Lu-Tai","A one-dimensional coordination polymer formed from the reaction of 1,1-diphenyl-3,3'-[(1R,2R)-cyclohexane-1,2-diylbis(azanediyl)]dibut-2-en-1-one with MnCl~2~·4H~2~O","Acta Crystallographica Section C","2014","70","1","16","18","10.1107/S2053229613032531","","","0.71073","MoKα","","0.0485","0.0353","","","0.0653","0.0703","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019408","7.6621","0.0005","10.8241","0.0007","11.0422","0.0007","105.078","0.006","106.456","0.006","96.677","0.005","830","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1,2-Bis(4-bromophenyl)-1H-benzimidazole","","- C19 H12 Br2 N2 -","- C19 H12 Br2 N2 -","- C38 H24 Br4 N4 -","2","1","FG3315","González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica","π-stacking and C—X···D (X = H, NO~2~; D = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1H-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1H-benzimidazole","Acta Crystallographica Section C","2014","70","1","55","59","10.1107/S2053229613033329","","","1.54184","CuKα","","0.0782","0.0463","","","0.1115","0.129","","","","","","1.01","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019409","7.8689","0.0004","10.0444","0.0004","11.8867","0.0005","68.534","0.004","76.677","0.004","86.869","0.004","850.35","0.07","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","2-(4-Bromophenyl)-1-(4-nitrophenyl)-1H-benzimidazole","","- C19 H12 Br N3 O2 -","- C19 H12 Br N3 O2 -","- C38 H24 Br2 N6 O4 -","2","1","FG3315","González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica","π-stacking and C—X···D (X = H, NO~2~; D = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1H-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1H-benzimidazole","Acta Crystallographica Section C","2014","70","1","55","59","10.1107/S2053229613033329","","","1.54184","CuKα","","0.0497","0.0436","","","0.1165","0.1244","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019410","10.094","0.004","10.183","0.004","10.972","0.004","106.389","0.005","103.167","0.005","98.409","0.005","1026.4","0.7","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","1,1'-Bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole","","- C26 H20 N6 -","- C26 H20 N6 -","- C52 H40 N12 -","2","1","GZ3240","Li, Ai-Guo; Liu, Qi-Kui; Li, Yan-An; Liu, Zhi-Xian; Dong, Yu-Bin","Three one-dimensional coordination polymers based on 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole and HgX~2~ (X = Cl, Br and I)","Acta Crystallographica Section C","2014","70","1","37","42","10.1107/S2053229613031598","","","0.71073","MoKα","","0.1175","0.0774","","","0.1788","0.1997","","","","","","1.014","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019411","29.641","0.015","4.953","0.002","16.932","0.008","90","","99.236","0.011","90","","2454","2","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-Poly[[dichloridomercury(II)]-μ-1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole]","","- C26 H20 Cl2 Hg N6 -","- C26 H20 Cl2 Hg N6 -","- C104 H80 Cl8 Hg4 N24 -","4","0.5","GZ3240","Li, Ai-Guo; Liu, Qi-Kui; Li, Yan-An; Liu, Zhi-Xian; Dong, Yu-Bin","Three one-dimensional coordination polymers based on 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole and HgX~2~ (X = Cl, Br and I)","Acta Crystallographica Section C","2014","70","1","37","42","10.1107/S2053229613031598","","","0.71073","MoKα","","0.0505","0.0352","","","0.0717","0.0757","","","","","","1.007","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2019412","24.494","0.008","6.006","0.002","17.306","0.006","90","","95.796","0.004","90","","2532.9","1.5","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-Poly[[dibromidomercury(II)]-μ-1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole]","","- C26 H20 Br2 Hg N6 -","- C26 H20 Br2 Hg N6 -","- C104 H80 Br8 Hg4 N24 -","4","0.5","GZ3240","Li, Ai-Guo; Liu, Qi-Kui; Li, Yan-An; Liu, Zhi-Xian; Dong, Yu-Bin","Three one-dimensional coordination polymers based on 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole and HgX~2~ (X = Cl, Br and I)","Acta Crystallographica Section C","2014","70","1","37","42","10.1107/S2053229613031598","","","0.71073","MoKα","","0.0402","0.0339","","","0.0825","0.0851","","","","","","1.007","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019413","25.339","0.009","6.056","0.002","17.683","0.006","90","","98.619","0.004","90","","2682.9","1.6","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-Poly[[diiodidomercury(II)]-μ-1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole]","","- C26 H20 Hg I2 N6 -","- C26 H20 Hg I2 N6 -","- C104 H80 Hg4 I8 N24 -","4","0.5","GZ3240","Li, Ai-Guo; Liu, Qi-Kui; Li, Yan-An; Liu, Zhi-Xian; Dong, Yu-Bin","Three one-dimensional coordination polymers based on 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole and HgX~2~ (X = Cl, Br and I)","Acta Crystallographica Section C","2014","70","1","37","42","10.1107/S2053229613031598","","","0.71073","MoKα","","0.0485","0.0347","","","0.0679","0.0711","","","","","","1.003","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2019414","12.4298","0.0006","10.6137","0.0005","19.562","0.001","90","","99.5443","0.0007","90","","2545","0.2","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Bis(1,3-benzothiazole-2-thiolato)bis[μ~2~-2-(benzylsulfanyl)anilinido]dichloridotripalladium(II) N,N-dimethylformamide disolvate","","- C46 H46 Cl2 N6 O2 Pd3 S6 -","- C46 H46 Cl2 N6 O2 Pd3 S6 -","- C92 H92 Cl4 N12 O4 Pd6 S12 -","2","0.5","BG3169","Cross, Edward D.; MacDonald, Kristen L.; McDonald, Robert; Bierenstiel, Matthias","A trinuclear palladium(II) complex containing N,S-coordinating 2-(benzylsulfanyl)anilinide and 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN~4~ motif","Acta Crystallographica Section C","2014","70","1","23","27","10.1107/S2053229613032828","","","0.71073","MoKα","","0.0633","0.041","","","0.0816","0.0892","","","","","","1.072","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019415","9.8759","0.0004","7.823","0.0003","29.0542","0.0011","90","","97.873","0.004","90","","2223.54","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Boc-Ant-Gpn-OMe","Methyl 2-[1-({2-[(tert-butoxycarbonyl)amino]benzamido}methyl)cyclohexyl]acetate","","- C22 H32 N2 O5 -","- C22 H32 N2 O5 -","- C88 H128 N8 O20 -","4","1","","Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor","Conformation of a terminally protected βγ hybrid dipeptide Boc-Ant-Gpn-OMe stabilized by C~6~/C~7~ hydrogen bonds","Acta Crystallographica Section C","2014","70","1","46","49","10.1107/S2053229613033044","","","0.71073","MoKα","","0.0867","0.0595","","","0.1221","0.1376","","","","","","1.013","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019416","11.02","0.003","12.138","0.005","23.139","0.005","85.33","0.03","79.56","0.02","74.33","0.03","2929","1.6","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","(5RS)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[g]pyrimido[4,5-b]quinoline-4,6,11(3H,5H,12H)-trione","","- C23 H17 N3 O4 S -","- C23 H17 N3 O4 S -","- C138 H102 N18 O24 S6 -","6","3","YF3052","Castillo, Yelder A.; Zapata, Luis F.; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher","(5RS)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[g]pyrimido[4,5-b]quinoline-4,6,11(3H,5H,12H)-trione, with Z' = 3, forms a three-dimensional hydrogen-bonded framework containing five types of hydrogen bond","Acta Crystallographica Section C","2014","70","1","50","54","10.1107/S2053229613032956","","","0.71073","MoKα","","0.1383","0.0683","","","0.1274","0.1534","","","","","","1.016","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019417","31.79","0.03","7.925","0.006","16.005","0.013","90","","97.69","0.03","90","","3996","6","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[chlorido(1,10-phenanthroline-κ^2^N,N')copper(II)]-μ~3~-1,1,3,3-tetracyano-2-ethoxypropenido-κ^3^N:N':N'']","","- C21 H13 Cl Cu N6 O -","- C21 H13 Cl Cu N6 O -","- C168 H104 Cl8 Cu8 N48 O8 -","8","1","SK3522","Setifi, Zouaoui; Setifi, Fatima; El Ammari, Lahcen; El-Ghozzi, Malika; Sopková-de Oliveira Santos, Jana; Merazig, Hocine; Glidewell, Christopher","Poly[[chlorido(1,10-phenanthroline-κ^2^N,N')copper(II)]-μ~3~-1,1,3,3-tetracyano-2-ethoxypropenido-κ^3^N:N':N'']: coordination polymer sheets linked into bilayers by hydrogen bonds","Acta Crystallographica Section C","2014","70","1","19","22","10.1107/S2053229613032804","","","0.71073","MoKα","","0.0648","0.0369","","","0.0929","0.1068","","","","","","1.049","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019418","16.5","0.006","11.356","0.004","24.656","0.009","90","","90","","90","","4620","3","298","2","298","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2,5-Bis{2-methyl-5-[2-(pyridin-3-yl)ethenyl]phenyl}-1,3,4-oxadiazole","","- C30 H20 N4 O -","- C30 H20 N4 O -","- C240 H160 N32 O8 -","8","1","BG3166","Liu, Zhao-Cai; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin","`0'- and `8'-shaped complexes generated from a nano-sized oxadiazole-containing organic ligand with CdI~2~ and CuI","Acta Crystallographica Section C","2014","70","1","31","36","10.1107/S2053229613031719","","","0.71073","MoKα","","0.0635","0.0414","","","0.1032","0.1169","","","","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2019419","7.039","0.002","15.838","0.005","28.799","0.009","90","","90","","90","","3210.6","1.7","298","2","298","2","","","","","","","","7","P n m a","-P 2ac 2n","62","","(2,5-Bis{2-methyl-5-[2-(pyridin-3-yl-κN)ethenyl]phenyl}-1,3,4-oxadiazole)diiodidocadmium(II) dichloromethane monosolvate","","- C31 H22 Cd Cl2 I2 N4 O -","- C31 H22 Cd Cl2 I2 N4 O -","- C124 H88 Cd4 Cl8 I8 N16 O4 -","4","0.5","BG3166","Liu, Zhao-Cai; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin","`0'- and `8'-shaped complexes generated from a nano-sized oxadiazole-containing organic ligand with CdI~2~ and CuI","Acta Crystallographica Section C","2014","70","1","31","36","10.1107/S2053229613031719","","","0.71073","MoKα","","0.0665","0.0482","","","0.1373","0.1587","","","","","","1.151","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019420","9.432","0.0015","10.508","0.0018","14.238","0.002","88.717","0.002","85.154","0.002","67.344","0.002","1297.5","0.4","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-iodido-bis[(2,5-bis{2-methyl-5-[2-(pyridin-3-yl-κN)ethenyl]phenyl}-1,3,4-oxadiazole)copper(I)]","","- C60 H40 Cu2 I2 N8 O2 -","- C60 H40 Cu2 I2 N8 O2 -","- C60 H40 Cu2 I2 N8 O2 -","1","0.5","BG3166","Liu, Zhao-Cai; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin","`0'- and `8'-shaped complexes generated from a nano-sized oxadiazole-containing organic ligand with CdI~2~ and CuI","Acta Crystallographica Section C","2014","70","1","31","36","10.1107/S2053229613031719","","","0.71073","MoKα","","0.0431","0.0365","","","0.0869","0.0908","","","","","","1.028","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019421","14.824","0.002","17.755","0.002","9.863","0.0014","90","","118.615","0.002","90","","2278.9","0.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[(μ~2~-benzene-1,4-diacetato-κ^2^O:O){μ~2~-1,4-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ^2^N^4^:N^4'^}zinc(II)] monohydrate]","","- C22 H22 N6 O5 Zn -","- C22 H22 N6 O5 Zn -","- C88 H88 N24 O20 Zn4 -","4","0.5","QS3033","Shen, Hong","A fivefold interpenetrating diamondoid three-dimensional metal‒organic framework constructed from benzene-1,4-diacetic acid and flexible triazole derivatives: poly[[(μ~2~-benzene-1,4-diacetato-κ^2^O:O){μ~2~-1,4-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ^2^N^4^:N^4'^}zinc(II)] monohydrate]","Acta Crystallographica Section C","2014","70","1","28","30","10.1107/S2053229613033305","","","0.71073","MoKα","","0.0504","0.0363","","","0.0773","0.0816","","","","","","1.061","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019422","7.7015","0.0003","14.3265","0.0005","8.1324","0.0003","90","","117.741","0.0014","90","","794.16","0.05","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dicaesium monohydrogen arsenate(V) dihydrate","","- As Cs2 H5 O6 -","- As Cs2 H5 O6 -","- As4 Cs8 H20 O24 -","4","1","FN3158","Stöger, Berthold; Weil, Matthias","The isotypic hydrogen phosphate and arsenate dihydrates M~2~HXO~4~·2H~2~O (M = Rb, Cs; X = P, As)","Acta Crystallographica Section C","2014","70","1","7","11","10.1107/S205322961303338X","","","0.71073","MoKα","","0.0199","0.0145","","","0.023","0.0245","","","","","","1.36","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019423","7.4764","0.0005","14.1898","0.001","7.9535","0.0006","90","","116.88","0.002","90","","752.61","0.09","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dicaesium monohydrogen phosphate(V) dihydrate","","- Cs2 H5 O6 P -","- Cs2 H5 O6 P -","- Cs8 H20 O24 P4 -","4","1","FN3158","Stöger, Berthold; Weil, Matthias","The isotypic hydrogen phosphate and arsenate dihydrates M~2~HXO~4~·2H~2~O (M = Rb, Cs; X = P, As)","Acta Crystallographica Section C","2014","70","1","7","11","10.1107/S205322961303338X","","","0.71073","MoKα","","0.022","0.0197","","","0.0323","0.0332","","","","","","1.61","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019424","7.6087","0.0005","13.7823","0.0003","7.926","0.0003","90","","119.074","0.006","90","","726.43","0.07","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dirubidium monohydrogen arsenate(V) dihydrate","","- As H5 O6 Rb2 -","- As H5 O6 Rb2 -","- As4 H20 O24 Rb8 -","4","1","FN3158","Stöger, Berthold; Weil, Matthias","The isotypic hydrogen phosphate and arsenate dihydrates M~2~HXO~4~·2H~2~O (M = Rb, Cs; X = P, As)","Acta Crystallographica Section C","2014","70","1","7","11","10.1107/S205322961303338X","","","0.71073","MoKα","","0.0413","0.0199","","","0.0243","0.0273","","","","","","1.22","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019425","7.364","0.0007","13.6496","0.0013","7.7341","0.0008","90","","118.176","0.002","90","","685.28","0.12","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dirubidium monohydrogen phosphate(V) dihydrate","","- H5 O6 P Rb2 -","- H5 O6 P Rb2 -","- H20 O24 P4 Rb8 -","4","1","FN3158","Stöger, Berthold; Weil, Matthias","The isotypic hydrogen phosphate and arsenate dihydrates M~2~HXO~4~·2H~2~O (M = Rb, Cs; X = P, As)","Acta Crystallographica Section C","2014","70","1","7","11","10.1107/S205322961303338X","","","0.71073","MoKα","","0.0418","0.0303","","","0.0376","0.0386","","","","","","1.87","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019426","7.9521","0.0002","8.0939","0.0002","8.6271","0.0002","78.621","0.001","80.7","0.001","79.769","0.001","531.07","0.02","105","2","105","2","","","","","","","","4","P -1","-P 1","2","Trimesic acid‒pyrazine N,N'-dioxide (2/1)","Benzene-1,3,5-tricarboxylic acid‒pyrazine N,N'-dioxide (2/1)","","- C22 H16 N2 O14 -","- C22 H16 N2 O14 -","- C22 H16 N2 O14 -","1","0.5","","Yadav, Vitthal N.; Görbitz, Carl Henrik","A supramolecular ladder-like network from trimesic acid and pyrazine N,N'-dioxide","Acta Crystallographica Section C","2014","70","1","43","45","10.1107/S2053229613032737","","","0.71073","MoKα","","0.0399","0.0358","","","0.1042","0.1081","","","","","","1.03","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2019427","16.1492","0.0009","14.8618","0.0009","13.1617","0.0011","90","","125.86","0.002","90","","2560.1","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[2-(aminomethyl)pyridine]di-μ~6~-oxalato-chromium(III)potassium(I)]","","- C10 H8 Cr K N2 O8 -","- C10 H8 Cr K N2 O8 -","- C80 H64 Cr8 K8 N16 O64 -","8","1","","Kenfack Tsobnang, Patrice; Wenger, Emmanuel; Ponou, Siméon; Dahaoui, Slimane; Lambi Ngolui, John; Lecomte, Claude","A new heteroleptic oxalate-based compound: poly[[2-(aminomethyl)pyridine]di-μ~6~-oxalato-chromium(III)potassium(I)]","Acta Crystallographica Section C","2014","70","1","12","15","10.1107/S205322961303088X","","","0.71073","MoKα","","","0.034","","","","0.091","","","","","","1.033","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019428","6.2801","0.0019","13.845","0.004","17.478","0.005","90","","90","","90","","1519.7","0.8","200","2","200","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Pentacerium dilithium heptastannide","","- Ce5 Li1.97 Sn7.03 -","- Ce5 Li1.9731 Sn7.0269 -","- Ce20 Li7.8924 Sn28.1076 -","4","1","KU3114","Makongo, Julien P. A.; Bobev, Svilen","The series RE~5~Li~2~Sn~7~ (RE = Ce, Pr, Nd, Sm) revisited: crystal structure of RE~5~Li~2{-~x}Sn~7+x~ [0 {łeq} x {łeq} 0.03(1)]","Acta Crystallographica Section C","2014","70","1","2","6","10.1107/S2053229613029604","","","0.71073","MoKα","","0.0295","0.0233","","","0.0415","0.0423","","","","","","0.955","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019429","6.2415","0.0017","13.758","0.004","17.379","0.005","90","","90","","90","","1492.3","0.7","200","2","200","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Pentapreseodymium dilithium heptastannide","","- Li1.98 Pr5 Sn7.02 -","- Li1.9796 Pr5 Sn7.0204 -","- Li7.9184 Pr20 Sn28.0816 -","4","1","KU3114","Makongo, Julien P. A.; Bobev, Svilen","The series RE~5~Li~2~Sn~7~ (RE = Ce, Pr, Nd, Sm) revisited: crystal structure of RE~5~Li~2{-~x}Sn~7+x~ [0 {łeq} x {łeq} 0.03(1)]","Acta Crystallographica Section C","2014","70","1","2","6","10.1107/S2053229613029604","","","0.71073","MoKα","","0.02","0.0194","","","0.045","0.0453","","","","","","1.096","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019430","6.2109","0.0006","13.6894","0.0014","17.2868","0.0017","90","","90","","90","","1469.8","0.3","200","2","200","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Pentaneodymium dilithium heptastannide","","- Li1.99 Nd5 Sn7.01 -","- Li1.994 Nd5 Sn7.006 -","- Li7.976 Nd20 Sn28.024 -","4","1","KU3114","Makongo, Julien P. A.; Bobev, Svilen","The series RE~5~Li~2~Sn~7~ (RE = Ce, Pr, Nd, Sm) revisited: crystal structure of RE~5~Li~2{-~x}Sn~7+x~ [0 {łeq} x {łeq} 0.03(1)]","Acta Crystallographica Section C","2014","70","1","2","6","10.1107/S2053229613029604","","","0.71073","MoKα","","0.0273","0.0247","","","0.0578","0.0589","","","","","","1.027","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019431","6.1666","0.0019","13.556","0.004","17.141","0.005","90","","90","","90","","1432.9","0.7","200","2","200","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Pentasamarium dilithium heptastannide","","- Li2 Sm5 Sn7 -","- Li2 Sm5 Sn7 -","- Li8 Sm20 Sn28 -","4","1","KU3114","Makongo, Julien P. A.; Bobev, Svilen","The series RE~5~Li~2~Sn~7~ (RE = Ce, Pr, Nd, Sm) revisited: crystal structure of RE~5~Li~2{-~x}Sn~7+x~ [0 {łeq} x {łeq} 0.03(1)]","Acta Crystallographica Section C","2014","70","1","2","6","10.1107/S2053229613029604","","","0.71073","MoKα","","0.0295","0.0233","","","0.0396","0.0406","","","","","","0.978","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019432","9.1018","0.0003","13.6319","0.0004","13.592","0.0004","90","","93.545","0.002","90","","1683.2","0.09","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Methoxy-4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile","","- C20 H22 N2 O2 -","- C20 H22 N2 O2 -","- C80 H88 N8 O8 -","4","1","OV3043","Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith","C—H···O and C—H···N interactions in three hexahydrocycloocta[b]pyridine-3-carbonitriles","Acta Crystallographica Section C","2014","70","2","236","240","10.1107/S2053229614000291","","","0.71073","MoKα","","0.0475","0.0358","","","0.0971","0.1062","","","","","","1.04","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019433","13.2948","0.0006","11.0251","0.0004","14.0788","0.0005","90","","117.566","0.002","90","","1829.36","0.13","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Ethoxy-4-(3-nitrophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile","","- C20 H21 N3 O3 -","- C20 H21 N3 O3 -","- C80 H84 N12 O12 -","4","1","OV3043","Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith","C—H···O and C—H···N interactions in three hexahydrocycloocta[b]pyridine-3-carbonitriles","Acta Crystallographica Section C","2014","70","2","236","240","10.1107/S2053229614000291","","","0.71073","MoKα","","0.0593","0.0434","","","0.1192","0.1301","","","","","","1.068","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019434","6.9763","0.0004","17.8163","0.0008","14.9545","0.0008","90","","96.751","0.002","90","","1845.83","0.17","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Ethoxy-4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile","","- C21 H24 N2 O2 -","- C21 H24 N2 O2 -","- C84 H96 N8 O8 -","4","1","OV3043","Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith","C—H···O and C—H···N interactions in three hexahydrocycloocta[b]pyridine-3-carbonitriles","Acta Crystallographica Section C","2014","70","2","236","240","10.1107/S2053229614000291","","","0.71073","MoKα","","0.0704","0.0436","","","0.1105","0.1242","","","","","","1.034","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019435","8.794","0.009","11.696","0.007","12.854","0.008","90","","90","","90","","1322.1","1.8","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","6-Nitro-1,3,5,2,4-trithiadiazepine","","- C2 H N3 O2 S3 -","- C2 H N3 O2 S3 -","- C16 H8 N24 O16 S24 -","8","1","QS3029","Jones, Ray","Three trithiadiazepines and a trithiatriazepine","Acta Crystallographica Section C","2014","70","1","60","66","10.1107/S2053229613033287","","","1.54178","CuKα","","0.0796","0.0596","","","0.1457","0.1578","","","","","","1.003","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019436","11.182","0.002","8.436","0.002","8.609","0.002","90","","91.36","0.02","90","","811.9","0.3","293","2","293","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","6,7-Dinitro-1,3,5,2,4-trithiadiazepine","","- C2 N4 O4 S3 -","- C2 N4 O4 S3 -","- C8 N16 O16 S12 -","4","0.5","QS3029","Jones, Ray","Three trithiadiazepines and a trithiatriazepine","Acta Crystallographica Section C","2014","70","1","60","66","10.1107/S2053229613033287","","","1.54178","CuKα","","0.0265","0.025","","","0.0651","0.0658","","","","","","1.087","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019437","3.897","0.001","16.881","0.009","10.91","0.004","90","","90","","90","","717.7","0.5","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","6,7-dicyano-1,3,5,2,4-trithiadiazepine","1,3,5,2,4-Trithiadiazepine-6,7-dicarbonitrile","","- C4 N4 S3 -","- C4 N4 S3 -","- C16 N16 S12 -","4","0.5","QS3029","Jones, Ray","Three trithiadiazepines and a trithiatriazepine","Acta Crystallographica Section C","2014","70","1","60","66","10.1107/S2053229613033287","","","1.54178","CuKα","","0.0678","0.0424","","","0.088","0.0937","","","","","","0.958","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019438","8.647","0.003","5.862","0.001","14.674","0.004","90","","102.21","0.03","90","","727","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","7-Acetyl-1,3,5,2,4,6-trithiatriazene","","- C3 H3 N3 O S3 -","- C3 H3 N3 O S3 -","- C12 H12 N12 O4 S12 -","4","1","QS3029","Jones, Ray","Three trithiadiazepines and a trithiatriazepine","Acta Crystallographica Section C","2014","70","1","60","66","10.1107/S2053229613033287","","","1.54178","CuKα","","0.0389","0.0387","","","0.1069","0.1072","","","","","","1.159","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019439","7.2128","0.0007","17.7448","0.0017","19.3945","0.0018","90","","93.999","0.002","90","","2476.3","0.4","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis(adeninium) zoldronate tetrahydrate","Bis(6-amino-7H-purin-1-ium) hydrogen [1-hydroxy-2-(1H-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate tetrahydrate","","- C15 H28 N12 O11 P2 -","- C15 H28 N12 O11 P2 -","- C60 H112 N48 O44 P8 -","4","1","SF3214","Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu","Tetra- and hexahydrates of bis(adeninium) zoledronate","Acta Crystallographica Section C","2014","70","1","67","74","10.1107/S2053229613033172","","","0.71073","MoKα","","0.0653","0.0598","","","0.1359","0.1393","","","","","","1.153","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019440","7.2742","0.0006","10.7987","0.0009","17.6202","0.0015","102.38","0.001","94.254","0.001","93.223","0.001","1344.49","0.19","294","2","294","2","","","","","","","","5","P -1","-P 1","2","Bis(adeninium) zoldronate hexahydrate","Bis(6-amino-7H-purin-1-ium) hydrogen [1-hydroxy-2-(1H-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate hexahydrate","","- C15 H28 N12 O11 P2 -","- C15 H32 N12 O13 P2 -","- C30 H64 N24 O26 P4 -","2","1","SF3214","Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu","Tetra- and hexahydrates of bis(adeninium) zoledronate","Acta Crystallographica Section C","2014","70","1","67","74","10.1107/S2053229613033172","","","0.71073","MoKα","","0.0663","0.0558","","","0.132","0.1402","","","","","","1.129","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019441","9.605","0.007","10.749","0.007","13.01","0.009","91.524","0.011","107.539","0.01","93.855","0.01","1276.3","1.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Di-μ~2~-azido-diazidodiethanolbis{μ~2~-2-[(hydroxyimino)methyl]-6-methoxyphenolato}bis{μ~3~-2-[(oxidoimino)methyl]-6-methoxyphenolato}dicobalt(II)dicobalt(III) ethanol disolvate","","- C40 H54 Co4 N16 O16 -","- C40 H54 Co4 N16 O16 -","- C40 H54 Co4 N16 O16 -","1","0.5","SF3224","Yao, Tiantian; Lu, Jing; Li, Dacheng; Dou, Jianmin","A mixed-valence complex of cobalt based on 3-methoxysalicylaldoxime","Acta Crystallographica Section C","2014","70","4","364","367","10.1107/S2053229614005245","","","0.71073","MoKα","","0.1503","0.0628","","","0.1198","0.1578","","","","","","0.975","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019442","10.4495","0.0003","10.7805","0.0004","15.736","0.0005","71.949","0.001","73.034","0.001","82.44","0.001","1610.42","0.09","100","2","100","2","","","","","","","","5","P -1","-P 1","2","iron(III)chlorooctaethylporphyrin","Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)","","- C36 H44 Cl Fe N4 -","- C36 H44 Cl Fe N4 -","- C72 H88 Cl2 Fe2 N8 -","2","1","SF3221","Kohnhorst, Saifon A.; Haller, Kenneth J.","Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III): a new triclinic polymorph of Fe(OEP)Cl","Acta Crystallographica Section C","2014","70","4","368","374","10.1107/S2053229614005002","","","0.71073","MoKα","","0.0673","0.0508","","","0.1347","0.1477","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019443","5.3822","0.0001","5.3822","0.0001","34.6521","0.0008","90","","90","","120","","869.32","0.03","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","Hexapotassium octairon(II,III) dodecaphosphonate","","- Fe8.27 H12 K6 O36 P12 -","- Fe8.271 H12 K6 O36 P12 -","- Fe8.271 H12 K6 O36 P12 -","1","0.0277778","FN3162","Hamchaoui, Farida; Alonzo, Véronique; Rebbah, Houria; Le Fur, Eric","K~6~[Fe~8.27~(HPO~3~)~12~]: a new mixed-valence iron phosphite","Acta Crystallographica Section C","2014","70","4","351","354","10.1107/S2053229614004021","","","0.71073","MoKα","","","0.0266","","","","0.0699","","","","","","1.014","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019444","6.9562","0.0015","8.3067","0.0017","28.343","0.006","90","","96.458","0.003","90","","1627.4","0.6","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dihydroberberine","9,10-Dimethoxy-6,8-dihydro-5H-1,3-dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline","","- C20 H19 N O4 -","- C20 H19 N O4 -","- C80 H76 N4 O16 -","4","1","FN3163","Pingali, Subramanya; Donahue, James P.; Payton-Stewart, Florastina","Weak C—H···X (X = O, N) hydrogen bonds in the crystal structure of dihydroberberine","Acta Crystallographica Section C","2014","70","4","388","391","10.1107/S2053229614003751","","","0.71073","MoKα","","0.0423","0.0405","","","0.1017","0.1036","","","","","","1.064","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019445","9.5055","0.0004","9.9638","0.0004","11.0646","0.0005","88.679","0.002","76.223","0.002","73.819","0.002","976.42","0.07","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide‒1,3,5-triamino-1,3,5-trideoxy-cis-inositol‒water (1/1/1)","","- C12 H33 I N6 O7 -","- C12 H33 I N6 O7 -","- C24 H66 I2 N12 O14 -","2","1","KU3125","Neis, Christian; Hegetschweiler, Kaspar","Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-cis-inositol","Acta Crystallographica Section C","2014","70","4","396","399","10.1107/S2053229614005038","","","0.71073","MoKα","","0.0205","0.0195","","","0.0545","0.0551","","","","","","1.053","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019446","10.343","0.0005","14.1199","0.0008","25.301","0.0013","101.243","0.003","90.478","0.002","90.83","0.002","3623.5","0.3","123","","123","","","","","","","","","6","P -1","-P 1","2","","Di-μ-perfluoroheptanoato-κ^4^O:O'-bis[dicarbonyl(dimethyl sulfoxide-κS)ruthenium(I)](Ru‒Ru)","","- C22 H12 F26 O10 Ru2 S2 -","- C22 H12 F26 O10 Ru2 S2 -","- C88 H48 F104 O40 Ru8 S8 -","4","2","EG3153","Zimmermann, Teresa K.; Haslinger, Stefan; Pöthig, Alexander; Kühn, Fritz E.","Structure and catalytic activity of the ruthenium(I) sawhorse-type complex [Ru~2~{μ,η^2^-CF~3~(CF~2~)~5~COO}~2~(DMSO)~2~(CO)~4~]","Acta Crystallographica Section C","2014","70","4","384","387","10.1107/S2053229614006354","","","0.71073","MoKα","","0.0368","0.0256","","","0.0492","0.0533","","","","","","1.036","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019447","11.928","0.002","18.192","0.003","19.026","0.003","90","","91.988","0.003","90","","4126","1.2","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Bis{μ-N-[(diphenylphosphanyl)methyl]pyridin-4-amine-κ^2^N^1^:P}disilver bis(perchlorate) acetonitrile monosolvate","","- C38 H37 Ag2 Cl2 N5 O8 P2 -","- C38 H37 Ag2 Cl2 N5 O8 P2 -","- C152 H148 Ag8 Cl8 N20 O32 P8 -","4","0.5","FG3317","Liang, Guang-Ming; Shang, Jing; Yang, Kun-Guo; Ma, Kai; Ni, Qing-Ling","Counter-anion role in the formation of two supramolecular complexes: [Ag~2~(DPP)~2~](ClO~4~)~2~·CH~3~CN and [Ag~2~(DPP)~2~(NO~3~)~2~] {DPP is N-[(diphenylphosphanyl)methyl]pyridin-4-amine}","Acta Crystallographica Section C","2014","70","4","379","383","10.1107/S2053229614005725","","","0.71073","MoKα","","0.0709","0.0447","","","0.1226","0.1389","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019448","13.448","0.005","17.498","0.006","16.006","0.005","90","","97.475","0.004","90","","3734","2","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","bis{μ-N-[(diphenylphosphanyl)methyl]pyridin-4-amine-κ^2^N^1^:P}bis[(nitrato-κ^2^O,O)silver]","","- C36 H34 Ag2 N6 O6 P2 -","- C36 H34 Ag2 N6 O6 P2 -","- C144 H136 Ag8 N24 O24 P8 -","4","1","FG3317","Liang, Guang-Ming; Shang, Jing; Yang, Kun-Guo; Ma, Kai; Ni, Qing-Ling","Counter-anion role in the formation of two supramolecular complexes: [Ag~2~(DPP)~2~](ClO~4~)~2~·CH~3~CN and [Ag~2~(DPP)~2~(NO~3~)~2~] {DPP is N-[(diphenylphosphanyl)methyl]pyridin-4-amine}","Acta Crystallographica Section C","2014","70","4","379","383","10.1107/S2053229614005725","","","0.71073","MoKα","","0.0439","0.0298","","","0.0729","0.0805","","","","","","1.023","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019449","6.8549","0.0006","11.4483","0.0012","13.1369","0.0014","90","","90","","90","","1030.94","0.18","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2R*,4S*)-Methyl 2,3,4,5-tetrahydro-1,4-epoxy-1H-benz[b]azepine-2-carboxylate","","- C12 H13 N O3 -","- C12 H13 N O3 -","- C48 H52 N4 O12 -","4","1","SK3540","Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions","Acta Crystallographica Section C","2014","70","4","408","415","10.1107/S2053229614006007","","","0.71073","MoKα","","0.0682","0.0429","","","0.0744","0.0832","","","","","","1.145","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019450","6.2528","0.0013","10.758","0.003","15.927","0.005","90","","90","","90","","1071.4","0.5","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2R*,4S*)-Methyl 4-hydroxy-2,3,4,5-tetrahydro-1H-benz[b]azepine-2-carboxylate","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","SK3540","Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions","Acta Crystallographica Section C","2014","70","4","408","415","10.1107/S2053229614006007","","","0.71073","MoKα","","0.0954","0.0693","","","0.1719","0.1865","","","","","","1.192","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019451","9.4389","0.0005","11.9081","0.0005","9.2702","0.0004","90","","108.275","0.003","90","","989.41","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(2RS,4SR)-4-Hydroxy-2,3,4,5-tetrahydro-1H-benz[b]azepine-2-carboxylic acid","","- C11 H13 N O3 -","- C11 H13 N O3 -","- C44 H52 N4 O12 -","4","1","SK3540","Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions","Acta Crystallographica Section C","2014","70","4","408","415","10.1107/S2053229614006007","","","0.71073","MoKα","","0.1015","0.0475","","","0.097","0.1192","","","","","","1.082","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019452","15.0601","0.0008","9.2204","0.0005","8.072","0.004","90","","91.668","0.01","90","","1120.4","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2RS,5SR)-8-(trifluoromethoxy)-5,6-dihydro-1H-2,5-methanobenz[e][1,4]oxazocin-3(2H)-one","","- C12 H10 F3 N O3 -","- C12 H10 F3 N O3 -","- C48 H40 F12 N4 O12 -","4","1","SK3540","Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions","Acta Crystallographica Section C","2014","70","4","408","415","10.1107/S2053229614006007","","","0.71073","MoKα","","0.0729","0.0429","","","0.0919","0.1053","","","","","","1.073","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019453","6.4872","0.0002","8.1478","0.0004","13.5603","0.00011","95.1691","0.0011","101.111","0.0011","98.6376","0.0017","690.08","0.04","173","2","173","2","","","","","","","","4","P -1","-P 1","2","Cinnamic acid‒isoniazid (1/1)","Cinnamic acid‒pyridine-4-carbohydrazide (1/1)","","- C15 H15 N3 O3 -","- C15 H15 N3 O3 -","- C30 H30 N6 O6 -","2","1","CU3047","Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey","Cinnamic acid hydrogen bonds to isoniazid and N'-(propan-2-ylidene)isonicotinohydrazide, an in situ reaction product of isoniazid and acetone","Acta Crystallographica Section C","2014","70","4","392","395","10.1107/S2053229614003684","","","0.71073","MoKα","","0.0636","0.0452","","","0.1117","0.1225","","","","","","1.052","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019454","8.8818","0.0001","21.0445","0.0004","9.0764","0.0001","90","","90","","90","","1696.5","0.04","173","2","173","2","","","","","","","","4","P b 21 a","P -2a -2ab","29","Cinnamic acid‒N'-(propan-2-ylidene)isonicotinohydrazide (1/1)","Cinnamic acid‒N'-(propan-2-ylidene)pyridine-4-carbohydrazide (1/1)","","- C18 H19 N3 O3 -","- C18 H19 N3 O3 -","- C72 H76 N12 O12 -","4","1","CU3047","Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey","Cinnamic acid hydrogen bonds to isoniazid and N'-(propan-2-ylidene)isonicotinohydrazide, an in situ reaction product of isoniazid and acetone","Acta Crystallographica Section C","2014","70","4","392","395","10.1107/S2053229614003684","","","0.71073","MoKα","","0.0457","0.0368","","","0.0829","0.0877","","","","","","1.054","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019455","7.3682","0.0005","7.3682","0.0005","3.3738","0.0003","90","","90","","120","","158.63","0.02","296","2","296","2","","","","","","","","3","P -6 2 m","P -6 -2","189","","Magnesium gold gallium","","- Au Ga Mg -","- Au Ga Mg -","- Au3 Ga3 Mg3 -","3","0.25","KU3126","Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J.","MgAuGa and MgAu~2~Ga: first representatives of the Mg‒Au‒Ga system","Acta Crystallographica Section C","2014","70","4","355","358","10.1107/S205322961400566X","","","0.71073","MoKα","","0.0441","0.0317","","","0.0651","0.0692","","","","","","1.068","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019456","4.4015","0.0003","4.4015","0.0003","8.5398","0.0007","90","","90","","120","","143.278","0.018","297","2","297","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Magnesium digold gallium","","- Au2 Ga Mg -","- Au2 Ga Mg -","- Au4 Ga2 Mg2 -","2","0.0833333","KU3126","Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J.","MgAuGa and MgAu~2~Ga: first representatives of the Mg‒Au‒Ga system","Acta Crystallographica Section C","2014","70","4","355","358","10.1107/S205322961400566X","","","0.71073","MoKα","","0.0306","0.0229","","","0.0511","0.0535","","","","","","1.188","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019457","13.248","0.002","4.9913","0.001","16.312","0.006","90","","100.18","0.02","90","","1061.6","0.5","143","2","143","2","","","","","","","","4","C 1 2 1","C 2y","5","","1'-Deoxy-1'-(2,4,5-trifluorophenyl)-β-D-ribofuranose","","- C11 H11 F3 O4 -","- C11 H11 F3 O4 -","- C44 H44 F12 O16 -","4","1","EG3152","Bats, Jan W.; Živković, Aleksandra; Parsch, Jörg; Engels, Joachim W.","Three different fluoro- or chloro-substituted 1'-deoxy-1'-phenyl-β-D-ribofuranoses","Acta Crystallographica Section C","2014","70","4","400","404","10.1107/S2053229614004999","","","0.71073","MoKα","","0.0348","0.0303","","","0.078","0.0804","","","","","","1.085","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019458","11.209","0.003","20.221","0.005","4.9699","0.0012","90","","90","","90","","1126.5","0.5","142","2","142","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","1'-Deoxy-1'-(2,4,6-trifluorophenyl)-β-D-ribofuranose","","- C11 H11 F3 O4 -","- C11 H11 F3 O4 -","- C44 H44 F12 O16 -","4","1","EG3152","Bats, Jan W.; Živković, Aleksandra; Parsch, Jörg; Engels, Joachim W.","Three different fluoro- or chloro-substituted 1'-deoxy-1'-phenyl-β-D-ribofuranoses","Acta Crystallographica Section C","2014","70","4","400","404","10.1107/S2053229614004999","","","0.71073","MoKα","","0.0341","0.0313","","","0.0797","0.0815","","","","","","1.139","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019459","6.7097","0.0009","6.8447","0.0009","23.948","0.004","90","","90","","90","","1099.8","0.3","145","2","145","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1'-(4-Chlorophenyl)-1'-deoxy-β-D-ribofuranose","","- C11 H13 Cl O4 -","- C11 H13 Cl O4 -","- C44 H52 Cl4 O16 -","4","1","EG3152","Bats, Jan W.; Živković, Aleksandra; Parsch, Jörg; Engels, Joachim W.","Three different fluoro- or chloro-substituted 1'-deoxy-1'-phenyl-β-D-ribofuranoses","Acta Crystallographica Section C","2014","70","4","400","404","10.1107/S2053229614004999","","","0.71073","MoKα","","0.0552","0.0399","","","0.085","0.0914","","","","","","1.039","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019460","5.6649","0.0011","14.196","0.003","19.148","0.004","90","","90","","90","","1539.9","0.5","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","poly[(μ~5~-4-{[(1-carboxylato-2-phenylethyl)amino]methyl}benzoato)zinc(II)]","","- C17 H15 N O4 Zn -","- C17 H15 N O4 Zn -","- C68 H60 N4 O16 Zn4 -","4","1","QS3037","Ying, Shao-Ming; Huang, Xiao-Hui; Luo, Wu-Kui; Xiao, Yan-Chun","Synthesis, crystal structures and characterizations of two homochiral coordination polymers based on a chiral reduced Schiff base ligand","Acta Crystallographica Section C","2014","70","4","375","378","10.1107/S2053229614005762","","","0.71073","MoKα","","0.0755","0.0516","","","0.0714","0.078","","","","","","0.835","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019461","5.6619","0.0015","14.198","0.004","19.18","0.005","90","","90","","90","","1541.8","0.7","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Poly[(μ~5~-4-{[(1-carboxylato-2-phenylethyl)amino]methyl}benzoato)cobalt(II)]","","- C17 H15 Co N O4 -","- C17 H15 Co N O4 -","- C68 H60 Co4 N4 O16 -","4","1","QS3037","Ying, Shao-Ming; Huang, Xiao-Hui; Luo, Wu-Kui; Xiao, Yan-Chun","Synthesis, crystal structures and characterizations of two homochiral coordination polymers based on a chiral reduced Schiff base ligand","Acta Crystallographica Section C","2014","70","4","375","378","10.1107/S2053229614005762","","","0.71073","MoKα","","0.095","0.0773","","","0.1611","0.1742","","","","","","1.084","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019462","9.373","0.0019","17.032","0.003","19.032","0.004","90","","90","","90","","3038.3","1","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-benzyloxycarbonyl-α-aminoisobutyryl-α-aminoisobutyryl-α-aminoisobutyryl-L-alanine tert-butyl ester","","- C27 H42 N4 O7 -","- C27 H42 N4 O7 -","- C108 H168 N16 O28 -","4","1","EG3150","Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos","The peptide Z-Aib-Aib-Aib-L-Ala-OtBu","Acta Crystallographica Section C","2014","70","4","405","407","10.1107/S2053229614005567","","","1.54184","CuKα","","0.049","0.0437","","","0.1355","0.1421","","","","","","1.16","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019463","7.5946","0.0005","8.4284","0.0005","14.1106","0.0008","96.668","0.004","101.019","0.005","102.962","0.004","851.96","0.09","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","catena-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4H-1,2,4-triazole-κ^2^N^1^,N^5^](dicyanamido-κN)copper(II)]-μ~2~-dicyanamido-κ^2^N:N']","","- C16 H10 Cu N12 -","- C16 H10 Cu N12 -","- C32 H20 Cu2 N24 -","2","1","SK3539","Setifi, Zouaoui; Setifi, Fatima; Saadi, Mohamed; Rouag, Djamil-Azzeddine; Glidewell, Christopher","catena-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4H-1,2,4-triazole-κ^2^N^1^,N^5^](dicyanamido-κN)copper(II)]-μ~2~-dicyanamido-κ^2^N:N']: coordination polymer chains linked into a bilayer by hydrogen bonds and π‒π stacking interactions","Acta Crystallographica Section C","2014","70","4","359","363","10.1107/S205322961400504X","","","0.71073","MoKα","","0.069","0.0492","","","0.0932","0.1008","","","","","","1.057","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019464","8.854","0.001","8.854","0.001","8.854","0.001","90","","90","","90","","694.09","0.14","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Pentanickel nonatin tetrazinc copper","","- Cu1.04 Ni5.2 Sn8.7 Zn4.16 -","- M10.115 Sn7.454 -","- M20.23 Sn14.908 -","2","0.0416667","","Schmetterer, Clemens; Flandorfer, Hans; Effenberger, Herta Silvia","New refinement of Ni~5.20~Sn~8.7~Zn~4.16~Cu~1.04~ and its non-isotypy with Ni~2~Sn~2~Zn","Acta Crystallographica Section C","2014","70","4","348","350","10.1107/S2053229614003660","","","0.71073","","","0.0601","0.0601","","","0.1974","0.1974","","","","","","1.092","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019466","7.1384","0.0019","18.424","0.005","17.907","0.005","90","","90.984","0.003","90","","2354.7","1.1","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[[diaqua[5-carboxy-2-(pyridin-3-yl)-1H-imidazole-4-carboxylato-κ^2^N^3^,O^4^]lead(II)]-μ-5-carboxy-2-(pyridin-3-yl)-1H-imidazole-4-carboxylato-κ^3^N^3^,O^4^:N^2^] dihydrate]","","- C20 H20 N6 O12 Pb -","- C20 H20 N6 O12 Pb -","- C80 H80 N24 O48 Pb4 -","4","1","WQ3057","Guo, Lei; Li, Jia-Qun; Xie, Yu-Ting; Lu, Chu-Qin; Wu, Jian-Zhong","A one-dimensional lead(II) coordination polymer with terminal and bridging 5-carboxy-2-(pyridin-3-yl)-1H-imidazole-4-carboxylate ligands","Acta Crystallographica Section C","2014","70","5","428","431","10.1107/S2053229614006883","","","0.71073","MoKα","","0.0524","0.0337","","","0.067","0.0736","","","","","","1.014","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019467","13.1149","0.0003","13.9114","0.0003","23.5614","0.0007","90","","96.207","0.002","90","","4273.5","0.19","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tetrabutylammonium bromido(phthalocyaninato)manganese(II)","","- C48 H52 Br Mn N9 -","- C48 H52 Br Mn N9 -","- C192 H208 Br4 Mn4 N36 -","4","1","KY3049","Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.","The molecular structure of high-spin (S = 5 øver 2) manganese(II) phthalocyanine in tetrabutylammonium bromido(phthalocyaninato)manganese(II)","Acta Crystallographica Section C","2014","70","5","449","451","10.1107/S2053229614007475","","","0.71073","MoKα","","0.079","0.0487","","","0.0975","0.1095","","","","","","1.036","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019468","11.0975","0.0006","8.4039","0.0003","11.3732","0.0006","90","","115.564","0.007","90","","956.85","0.1","294","2","294","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[aqua(μ-benzene-1,2-dicarboxylato-κ^3^O^1^,O^2^:O^1^)(μ-4,4'-bipyridine-κ^2^N:N')cobalt(II)] trihydrate]","","- C18 H20 Co N2 O8 -","- C18 H19 Co N2 O7.5 -","- C36 H38 Co2 N4 O15 -","2","1","YF3058","Harvey, Miguel Angel; Suarez, Sebastián; Doctorovich, Fabio; Cukiernik, Fabio D.; Baggio, Ricardo","The structure of {[Co(pht)(bpy)(H~2~O)]·3H~2~O}~n~ (pht is phthalate and bpy is 4,4'-bipyridine) and the role of solvent water clusters in structure stability","Acta Crystallographica Section C","2014","70","5","440","444","10.1107/S2053229614006950","","","0.71073","MoKα","","0.0377","0.0325","","","0.0794","0.0836","","","","","","0.954","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019469","7.0219","0.0014","14.955","0.003","8.9722","0.0018","90","","91.19","0.03","90","","942","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Bis(1H-pyrazol-2-ium) pentacyanido(1H-pyrazole-κN^2^)ferrate(III)","","- C14 H14 Fe N11 -","- C14 H14 Fe N11 -","- C28 H28 Fe2 N22 -","2","1","SF3226","Wang, Yu-Feng; Yu, Chun-Hua; Zhu, Run-Qiang","An iron(III) complex salt containing pyrazole as both ligand and counter-ion: bis(1H-pyrazol-2-ium) pentacyanido(1H-pyrazole-κN^2^)ferrate(III)","Acta Crystallographica Section C","2014","70","5","437","439","10.1107/S2053229614007128","","","0.71073","MoKα","","0.0359","0.0332","","","0.0696","0.071","","","","","","1.093","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019470","13.342","0.007","5.853","0.003","15.404","0.008","90","","90","","90","","1202.9","1.1","291","2","291","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","catena-Poly[bis[(S)-2-methylpiperazine-1,4-diium] [bis[trichloridocadmium(II)]-di-μ~3~-chlorido]]","","- C5 H14 Cd Cl4 N2 -","- C5 H14 Cd Cl4 N2 -","- C20 H56 Cd4 Cl16 N8 -","4","1","WQ3059","Wu, De-Hong","A one-dimensional ladder-like six-coordinate cadmium polymer: catena-poly[bis[(S)-2-methylpiperazine-1,4-diium] [bis[trichloridocadmium(II)]-di-μ~3~-chlorido]]","Acta Crystallographica Section C","2014","70","5","445","448","10.1107/S205322961400655X","","","0.71073","MoKα","","0.0261","0.0227","","","0.0472","0.0478","","","","","","1.014","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019471","10.818","0.0004","21.0893","0.0008","12.2199","0.0005","90","","107.844","0.002","90","","2653.78","0.18","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-Phenyl-1,10-phenanthroline","","- C18 H12 N2 -","- C18 H12 N2 -","- C144 H96 N16 -","8","2","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","1.54178","CuKα","","0.0783","0.0451","","","0.1102","0.1286","","","","","","0.986","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019472","7.5798","0.0008","10.693","0.0012","10.9157","0.0012","103.713","0.003","90.801","0.003","104.707","0.003","828.75","0.16","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","2-Phenyl-1,10-phenanthrolin-1-ium hexafluoridophosphate","","- C18 H13 F6 N2 P -","- C18 H13 F6 N2 P -","- C36 H26 F12 N4 P2 -","2","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","0.775","synchrotron","","0.0664","0.0586","","","0.1657","0.1736","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019473","7.6682","0.0002","10.7446","0.0004","11.1174","0.0004","104.848","0.002","95.687","0.002","100.439","0.002","860.48","0.05","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","2-Phenyl-1,10-phenanthrolin-1-ium trifluoromethanesulfonate","","- C19 H13 F3 N2 O3 S -","- C19 H13 F3 N2 O3 S -","- C38 H26 F6 N4 O6 S2 -","2","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","1.54178","CuKα","","0.0391","0.0352","","","0.0984","0.1022","","","","","","1.057","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019474","14.7934","0.0003","10.7307","0.0003","23.3067","0.0005","90","","92.593","0.002","90","","3696","0.15","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-Phenyl-1,10-phenanthrolin-1-ium tetrachloridoaurate(III)","","- C18 H13 Au Cl4 N2 -","- C18 H13 Au Cl4 N2 -","- C144 H104 Au8 Cl32 N16 -","8","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","1.54178","CuKα","","0.0286","0.025","","","0.0635","0.0655","","","","","","1.041","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019475","7.2285","0.0011","19.897","0.003","11.2322","0.0016","90","","97.283","0.002","90","","1602.4","0.4","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Phenyl-1,10-phenanthrolin-1-ium bromide dihydrate","","- C18 H17 Br N2 O2 -","- C18 H17 Br N2 O2 -","- C72 H68 Br4 N8 O8 -","4","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","0.7749","synchrotron","","0.0684","0.0616","","","0.1289","0.1319","","","","","","1.168","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019476","7.1497","0.0001","18.4625","0.0003","13.0648","0.0002","90","","102.727","0.001","90","","1682.2","0.04","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Trichlorido(2-phenyl-1,10-phenanthroline-κN^10^)gold(III)","","- C18 H12 Au Cl3 N2 -","- C18 H12 Au Cl3 N2 -","- C72 H48 Au4 Cl12 N8 -","4","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","1.54178","CuKα","","0.0261","0.0227","","","0.0593","0.0611","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019477","7.9946","0.0002","19.2773","0.0005","10.3823","0.0002","90","","103.408","0.001","90","","1556.45","0.06","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Dichlorido(2-phenyl-1,10-phenanthroline-κ^2^N,N')copper(II)","","- C18 H12 Cl2 Cu N2 -","- C18 H12 Cl2 Cu N2 -","- C72 H48 Cl8 Cu4 N8 -","4","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","1.54178","CuKα","","0.0333","0.0287","","","0.0746","0.0777","","","","","","1.033","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019478","7.8956","0.0007","9.6681","0.0008","19.0436","0.0016","90","","99.96","0.001","90","","1431.8","0.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bromido[2-(phenanthrolin-2-yl)phenyl-κ^3^C^1^,N,N')palladium(II)","","- C18 H11 Br N2 Pd -","- C18 H11 Br N2 Pd -","- C72 H44 Br4 N8 Pd4 -","4","1","GZ3246","Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.","In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)","Acta Crystallographica Section C","2014","70","3","260","266","10.1107/S2053229614001843","","","0.7749","synchrotron","","0.0414","0.0332","","","0.0802","0.0839","","","","","","1.045","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019479","17.291","0.0017","12.5737","0.0005","21.8534","0.0005","90","","90","","90","","4751.2","0.5","100.01","0.1","100.01","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","cis-Dichlorido(ethylamine-κN)(piperidine-κN)platinum(II)","","- C7 H18 Cl2 N2 Pt -","- C7 H18 Cl2 N2 Pt -","- C112 H288 Cl32 N32 Pt16 -","16","2","","Nguyen Thi Thanh, Chi; Nguyen Bich, Ngan; Van Meervelt, Luc","Hydrogen-bonded chains in three cis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands","Acta Crystallographica Section C","2014","70","3","297","301","10.1107/S2053229614003386","","","0.71073","MoKα","","0.0258","0.0188","","","0.0386","0.0409","","","","","","1.074","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019480","6.38","0.0004","9.9376","0.0009","12.7899","0.0008","108.733","0.007","91.463","0.005","106.893","0.007","728.46","0.1","100.01","0.1","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","cis-Dichlorido(3-methoxyaniline-κN)(piperidine-κN)platinum(II)","","- C12 H20 Cl2 N2 O Pt -","- C12 H20 Cl2 N2 O Pt -","- C24 H40 Cl4 N4 O2 Pt2 -","2","1","","Nguyen Thi Thanh, Chi; Nguyen Bich, Ngan; Van Meervelt, Luc","Hydrogen-bonded chains in three cis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands","Acta Crystallographica Section C","2014","70","3","297","301","10.1107/S2053229614003386","","","0.71073","MoKα","","0.0203","0.0186","","","0.0374","0.0382","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019481","10.892","0.0019","11.3011","0.0008","13.199","0.003","90","","112.68","0.02","90","","1499.1","0.5","100.01","0.1","100.01","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","cis-dichlorido(piperidine-κN)(quinoline-κN)platinum(II)","","- C14 H18 Cl2 N2 Pt -","- C14 H18 Cl2 N2 Pt -","- C56 H72 Cl8 N8 Pt4 -","4","1","","Nguyen Thi Thanh, Chi; Nguyen Bich, Ngan; Van Meervelt, Luc","Hydrogen-bonded chains in three cis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands","Acta Crystallographica Section C","2014","70","3","297","301","10.1107/S2053229614003386","","","0.71073","MoKα","","0.0281","0.0247","","","0.0581","0.061","","","","","","1.072","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019482","8.8053","0.0003","10.9821","0.0004","9.008","0.0006","90","","118.51","0.003","90","","765.45","0.07","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(6R*,11R*)-5-Acetyl-11-ethyl-6,11-dihydro-5H-dibenzo[b,e]azepine-6-carboxylic acid","","- C19 H19 N O3 -","- C19 H19 N O3 -","- C38 H38 N2 O6 -","2","1","YF3057","Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Three closely related dibenzazepine carboxylic acids: hydrogen-bonded aggregation in one, two and three dimensions","Acta Crystallographica Section C","2014","70","3","332","337","10.1107/S2053229614003568","","","0.71073","MoKα","","0.0455","0.036","","","0.0772","0.0807","","","","","","1.146","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019483","15.2894","0.0016","10.76","0.002","10.538","0.002","90","","100.99","0.011","90","","1701.9","0.5","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(6RS,11SR)-5-Acetyl-11-ethyl-2-methyl-6,11-dihydro-\ 5H-dibenzo[b,e]azepine-6-carboxylic acid","","- C20 H21 N O3 -","- C20 H21 N O3 -","- C80 H84 N4 O12 -","4","1","YF3057","Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Three closely related dibenzazepine carboxylic acids: hydrogen-bonded aggregation in one, two and three dimensions","Acta Crystallographica Section C","2014","70","3","332","337","10.1107/S2053229614003568","","","0.71073","MoKα","","0.1051","0.0586","","","0.1302","0.1548","","","","","","1.05","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019484","9.2283","0.0011","16.691","0.002","11.9824","0.0018","90","","103.82","0.011","90","","1792.2","0.4","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(6RS,11SR)-5-Acetyl-11-ethyl-1,3-dimethyl-6,11-dihydro-\ 5H-dibenzo[b,e]azepine-6-carboxylic acid","","- C21 H23 N O3 -","- C21 H23 N O3 -","- C84 H92 N4 O12 -","4","1","YF3057","Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Three closely related dibenzazepine carboxylic acids: hydrogen-bonded aggregation in one, two and three dimensions","Acta Crystallographica Section C","2014","70","3","332","337","10.1107/S2053229614003568","","","0.71073","MoKα","","0.1188","0.0575","","","0.0998","0.1195","","","","","","1.083","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019485","8.8762","0.0008","14.2372","0.0014","9.5878","0.0009","90","","104.964","0.002","90","","1170.54","0.19","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","catena-Poly[[dichloridocobalt(II)]-μ-(1,1'-dimethyl-4,4'-bipyrazole-κ^2^N^2^:N^2'^)]","","- C8 H10 Cl2 Co N4 -","- C8 H10 Cl2 Co N4 -","- C32 H40 Cl8 Co4 N16 -","4","1","OV3046","Domasevitch, Konstantin V.","Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bipyrazole featuring first- and second-sphere coordination of the ligand","Acta Crystallographica Section C","2014","70","3","272","276","10.1107/S2053229614002046","","","0.71073","MoKα","","0.0462","0.0316","","","0.0807","0.0835","","","","","","0.961","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019486","9.2087","0.0008","11.1415","0.001","12.2523","0.001","63.071","0.002","83.665","0.003","72.592","0.002","1068.96","0.16","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","Tetraaquabis(1,1'-dimethyl-4,4'-bipyrazole-κN^2^)cobalt(II) dichloride‒1,1'-dimethyl-4,4'-bipyrazole‒water (1/2/2)","","- C32 H52 Cl2 Co N16 O6 -","- C32 H52 Cl2 Co N16 O6 -","- C32 H52 Cl2 Co N16 O6 -","1","0.5","OV3046","Domasevitch, Konstantin V.","Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bipyrazole featuring first- and second-sphere coordination of the ligand","Acta Crystallographica Section C","2014","70","3","272","276","10.1107/S2053229614002046","","","0.71073","MoKα","","0.0452","0.0397","","","0.102","0.1043","","","","","","0.994","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019487","15.0769","0.0004","20.0774","0.0007","13.7166","0.0003","90","","103.711","0.0015","90","","4033.8","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[[diaqua(methanol-κO)copper(II)]-μ-N-(4-methylpyrimidin-2-yl-κN^1^)pyrazin-2-amine-κ^2^N^1^:N^4^] [[aqua(aqua/methanol-κO)(perchlorato-κO)copper(II)]-μ-N-(4-methylpyrimidin-2-yl-κN^1^)pyrazin-2-amine-κ^2^N^1^:N^4^] tris(perchlorate) methanol monosolvate 1.42-hydrate]","","- C20.58 H38 Cl4 Cu2 N10 O23.42 -","- C20.581 H37.162 Cl4 Cu2 N10 O23.419 -","- C82.324 H148.648 Cl16 Cu8 N40 O93.676 -","4","1","OV3044","Wu, Yang; Wang, Wen-Zhen; Ismayilov, Rayyat Huseyn; Lee, Gene-Hsiang; Peng, Shie-Ming","A coordination polymer consisting of two different one-dimensional copper(II) chains","Acta Crystallographica Section C","2014","70","3","285","288","10.1107/S2053229614002472","","","0.71073","MoKα","","0.1133","0.0636","","","0.1703","0.1938","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019488","12.6931","0.0011","13.016","0.0012","14.3559","0.0014","103.065","0.001","112.942","0.002","96.471","0.001","2073.6","0.3","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","catena-Poly[[[diaquabis(4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ^2^N:N'] monohydrate]","","- C40 H36 N10 Ni O7 S2 -","- C40 H36 N10 Ni O7 S2 -","- C80 H72 N20 Ni2 O14 S4 -","2","1","SK3527","Geng, Aijing; Zhang, Qingfu; Wang, Jiajia; Zhang, Haina; Sun, Dezhi","A new one-dimensional nickel metal‒organic framework: catena-poly[[[diaquabis(4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ^2^N:N'] monohydrate]","Acta Crystallographica Section C","2014","70","3","267","271","10.1107/S2053229614002277","","","0.71073","MoKα","","0.1068","0.0524","","","0.1053","0.1199","","","","","","1.013","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019489","26.9945","0.0008","3.7322","0.0003","12.6731","0.0008","90","","90","","90","","1276.8","0.14","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","4-Aminobenzoic acid","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C56 H56 N8 O16 -","8","2","SK3526","Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine","The structural properties of a noncentrosymmetric polymorph of 4-aminobenzoic acid","Acta Crystallographica Section C","2014","70","3","323","325","10.1107/S2053229614002447","","","0.71073","MoKα","","0.0647","0.051","","","0.1209","0.1303","","","","","","1.042","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019490","27.9242","0.0004","31.1922","0.0005","32.2596","0.0005","90","","102.987","0.001","90","","27379.9","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Aquahexa-μ-chlorido-μ~4~-oxido-tris(tetrahydrofuran-κO)tetracopper(II)‒hexa-μ-chlorido-μ~4~-oxido-tetrakis(tetrahydrofuran-κO)tetracopper(II)‒tetrahydrofuran (2/1/4)","","- C56 H116 Cl18 Cu12 O19 -","- C56 H116 Cl18 Cu12 O19 -","- C672 H1392 Cl216 Cu144 O228 -","12","3","YF3054","Wheeler, Kraig A.; Helgren, Travis R.; Clayton, Jr, Thomas W.","The bimolecular structure of aquahexa-μ-chlorido-μ~4~-oxido-tris(tetrahydrofuran-κO)tetracopper(II)‒hexa-μ-chlorido-μ~4~-oxido-tetrakis(tetrahydrofuran-κO)tetracopper(II)‒tetrahydrofuran (2/1/4)","Acta Crystallographica Section C","2014","70","3","306","311","10.1107/S205322961400374X","","","1.54178","CuKα","","0.0812","0.0409","","","0.0759","0.0888","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019491","10.4675","0.0007","10.5147","0.0006","13.1941","0.0008","108.426","0.003","101.31","0.004","96.791","0.003","1325.38","0.15","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","rac-1-[(N,4-Dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphoryl)ferrocene‒rac-1-[(N,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphanyl)ferrocene (0.45/0.55)","","- C31 H30 Fe N O2 P S -","- C31 H30 Fe N O2.45 P S -","- C62 H60 Fe2 N2 O4.9 P2 S2 -","2","1","KU3123","Wei, Muh-Mei; Audin, Catherine; Manoury, Eric; Deydier, Eric; Daran, Jean-Claude","The cocrystal rac-1-[(N,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphoryl)ferrocene‒rac-1-[(N,4-dimethylbenzenesulfonamido)methyl]-2-(diphenylphosphanyl)ferrocene (0.45/0.55)","Acta Crystallographica Section C","2014","70","3","281","284","10.1107/S2053229614002988","","","0.71073","MoKα","","0.049","0.0367","","","0.0891","0.0969","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019492","10.6881","0.0007","15.2125","0.0008","10.2455","0.0006","90","","110.391","0.007","90","","1561.46","0.17","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide","","- C32 H28 N10 O2 -","- C32 H28 N10 O2 -","- C64 H56 N20 O4 -","2","0.5","SK3538","Setifi, Zouaoui; Lehchili, Fouzia; Setifi, Fatima; Beghidja, Adel; Ng, Seik Weng; Glidewell, Christopher","1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide): multiple C—H···N hydrogen bonds form a complex sheet structure","Acta Crystallographica Section C","2014","70","3","338","341","10.1107/S2053229614004379","","","0.71073","MoKα","","0.0722","0.0543","","","0.1126","0.1205","","","","","","1.121","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019493","8.6999","0.0004","13.1458","0.0006","13.6405","0.0005","86.201","0.003","72.482","0.003","74.886","0.003","1436.09","0.11","296","","296","","","","","","","","","6","P -1","-P 1","2","","3-[(Diphenylphosphinothioyl)oxy]-N-methylpropan-1-aminium diphenylphosphanylthioate","","- C28 H31 N O2 P2 S2 -","- C28 H31 N O2 P2 S2 -","- C56 H62 N2 O4 P4 S4 -","2","1","QS3034","Karaman, Merve; İrişli, Sevil; Büyükgüngör, Orhan","3-[(Diphenylphosphinothioyl)oxy]-N-methylpropan-1-aminium diphenylphosphanylthioate","Acta Crystallographica Section C","2014","70","3","320","322","10.1107/S2053229614002757","","","0.71073","MoKα","","0.0475","0.039","","","0.1023","0.1074","","","","","","1.042","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019494","8.1153","0.0016","9.3797","0.0019","13.35","0.003","93.81","0.03","105.48","0.03","114.03","0.03","876.6","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ~2~-(E)-1,2-bis(pyridin-4-yl)ethene][μ~4~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato][μ~2~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato]dizinc(II)]","","- C20 H13 N3 O4 Zn -","- C20 H13 N3 O4 Zn -","- C40 H26 N6 O8 Zn2 -","2","1","YP3058","Yu, Cai-Xia; Zhao, Feng; Zhou, Min; Zhi, Dan-Feng; Liu, Lei-Lei","A three-dimensional Zn^II^ coordination framework: poly[[μ~2~-(E)-1,2-bis(pyridin-4-yl)ethene][μ~4~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato][μ~2~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato]dizinc(II)]","Acta Crystallographica Section C","2014","70","3","277","280","10.1107/S2053229614001077","","","0.71073","MoKα","","0.0841","0.0484","","","0.096","0.1109","","","","","","1.002","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019495","8.1651","0.0005","23.7109","0.0014","11.8159","0.0007","90","","94.801","0.001","90","","2279.6","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Dichlorido[3-methyl-6-[6-(6-methyl-2,3-dihydro-1,2,4,5-tetrazin-3-yl-\ κN^4^)pyridin-2-yl-κN]-1,4-dihydro-1,2,4,5-tetrazin-1-\ yl-κN^1^]oxidovanadium(IV)","","- C16 H17.5 Cl2 N11.5 O V -","- C16 H17.5 Cl2 N11.5 O V -","- C64 H70 Cl8 N46 O4 V4 -","4","1","FA3324","Hui, Alice K.; Chen, Chun-Hsing; Terwilliger, Adam M.; Lord, Richard L.; Caulton, Kenneth G.","A tale of hydrogen abstraction, initially detected via X-ray diffraction","Acta Crystallographica Section C","2014","70","3","250","255","10.1107/S2053229614003234","","","0.41328","synchrotron","","0.0484","0.041","","","0.1098","0.1135","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2019496","10.2729","0.0003","9.8483","0.0005","10.651","0.0003","90","","114.368","0.004","90","","981.57","0.07","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[(μ~3~-hydrogen phosphito-κ^3^O:O':O')(piperidin-1-ium-4-carboxylate-κO)zinc(II)]","","- C6 H12 N O5 P Zn -","- C6 H12 N O5 P Zn -","- C24 H48 N4 O20 P4 Zn4 -","4","1","FG3318","Wang, Guo-Ming; Zhao, Xiao-Meng; Zhang, Xiao; Bao, Zhen-Zhen","The inorganic‒organic hybrid zinc phosphite poly[(μ~3~-hydrogen phosphito-κ^3^O:O':O'')(piperidin-1-ium-4-carboxylate-κO)zinc(II)]","Acta Crystallographica Section C","2014","70","3","289","291","10.1107/S2053229614003118","","","0.71073","MoKα","","0.0499","0.0415","","","0.0939","0.099","","","","","","1.085","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019497","15.1501","0.0013","8.29","0.0007","12.3879","0.0011","90","","96.936","0.002","90","","1544.5","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","catena-Poly[(μ~3~-4-{[(1-phenyl-1H-tetrazol-5- yl)sulfanyl]methyl}benzoato-κ^3^O:O':N^4^)silver(I)]","","- C15 H11 Ag N4 O2 S -","- C15 H11 Ag N4 O2 S -","- C60 H44 Ag4 N16 O8 S4 -","4","1","EG3149","Zhang, Hai-Na; Zhang, Qing-Fu; Wang, Jia-Jia; Geng, Ai-Jing; Zhang, Chong","A one-dimensional silver(I) coordination polymer based on an asymmetric flexible N-donor carboxylate ligand: catena-poly[(μ~3~-4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ^3^O:O':N^4^)silver(I)]","Acta Crystallographica Section C","2014","70","3","292","296","10.1107/S205322961400312X","","","0.71073","MoKα","","0.0752","0.0446","","","0.1062","0.1186","","","","","","1","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019498","5.805","0.0005","10.0561","0.0008","15.3077","0.0011","90","","90","","90","","893.6","0.12","200","1","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","ammonium 3,5-dinitrobenzoate","Ammonium 3,5-dinitrobenzoate","","- C7 H7 N3 O6 -","- C7 H7 N3 O6 -","- C28 H28 N12 O24 -","4","1","KY3047","Smith, Graham","Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid","Acta Crystallographica Section C","2014","70","3","315","319","10.1107/S2053229614002459","","","0.71073","MoKα","","0.0547","0.0437","","","0.0949","0.1009","","","","","","1.005","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019499","5.9948","0.0004","6.9049","0.0005","23.8977","0.0015","90","","93.523","0.006","90","","987.34","0.12","200","1","200","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","ammonium 4-nitrobenzoate dihydrate","Ammonium 4-nitrobenzoate dihydrate","","- C7 H12 N2 O6 -","- C7 H12 N2 O6 -","- C28 H48 N8 O24 -","4","1","KY3047","Smith, Graham","Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid","Acta Crystallographica Section C","2014","70","3","315","319","10.1107/S2053229614002459","","","0.71073","MoKα","","0.0524","0.0404","","","0.1045","0.1075","","","","","","1.045","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019500","31.968","0.004","4.3558","0.0007","13.0458","0.0014","90","","92.763","0.012","90","","1814.5","0.4","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","ammonium 2,4-dichlorobenzoate hemihydrate","Ammonium 2,4-dichlorobenzoate hemihydrate","","- C7 H8 Cl2 N O2.5 -","- C7 H8 Cl2 N O2.5 -","- C56 H64 Cl16 N8 O20 -","8","1","KY3047","Smith, Graham","Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid","Acta Crystallographica Section C","2014","70","3","315","319","10.1107/S2053229614002459","","","0.71073","MoKα","","0.0596","0.0449","","","0.1066","0.117","","","","","","0.949","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019501","7.3088","0.0019","7.3343","0.0011","10.0658","0.0014","87.759","0.011","71.037","0.014","66.135","0.014","463.99","0.17","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[tetraaquabis(μ~3~-pyridine-2,5-dicarboxylato-κ^4^N,O^2^:O^5^:O^5'^)dicobalt(II)] dihydrate]","","- C14 H18 Co2 N2 O14 -","- C14 H18 Co2 N2 O14 -","- C14 H18 Co2 N2 O14 -","1","0.5","BG3170","Hou, Qing-Biao; Chen, Li-Juan; Guo, Jing; Lin, Shen","A novel two-dimensional cobalt(II) complex composed of one-dimensional twisted pair-like chains: poly[[tetraaquabis(μ~3~-pyridine-2,5-dicarboxylato-κ^4^N,O^2^:O^5^:O^5'^)dicobalt(II)] dihydrate]","Acta Crystallographica Section C","2014","70","3","302","305","10.1107/S2053229614003696","","","0.71073","MoKα","","0.04","0.0306","","","0.0793","0.0847","","","","","","1.017","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019502","5.19817","0.00015","5.19817","0.00015","8.5865","0.0003","90","","90","","120","","200.931","0.011","295","","295","","","","","","","","","4","P 63","P 6c","173","","Potassium aluminium orthosilicate","","- Al K O4 Si -","- Al K O4 Si -","- Al2 K2 O8 Si2 -","2","0.333333","CU3046","Kremenović, Aleksandar; Vulić, Predrag","Disordered kalsilite KAlSiO~4~","Acta Crystallographica Section C","2014","70","3","256","259","10.1107/S2053229614002423","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","2.1601","","","","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019503","6.001","0.0005","30.802","0.0017","8.798","0.0004","90","","90.12","0.004","90","","1626.24","0.18","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-phenylalanine","","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C72 H88 N8 O16 -","8","4","SK3518","Mossou, Estelle; Teixeira, Susana C. M.; Mitchell, Edward P.; Mason, Sax A.; Adler-Abramovich, Lihi; Gazit, Ehud; Forsyth, V. Trevor","The self-assembling zwitterionic form of L-phenylalanine at neutral pH","Acta Crystallographica Section C","2014","70","3","326","331","10.1107/S2053229614002563","","","0.61995","synchrotron","","0.0776","0.0641","","","0.164","0.1696","","","","","","1.149","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019504","8.3602","0.0001","14.5133","0.0001","13.9874","0.0001","90","","104.967","0.001","90","","1639.57","0.03","123","0.1","123","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tribromido(2,2':6',2''-terpyridine-κ^3^N,N',N'')gallium(III)","","- C15 H11 Br3 Ga N3 -","- C15 H11 Br3 Ga N3 -","- C60 H44 Br12 Ga4 N12 -","4","1","OV3045","Kazakov, Igor V.; Bodensteiner, Michael; Timoshkin, Alexey Y.","Masking of Lewis acidity trends in the solid-state structures of trichlorido- and tribromido(2,2':6',2''-terpyridine-κ^3^N,N',N'')gallium(III)","Acta Crystallographica Section C","2014","70","3","312","314","10.1107/S2053229614003349","","","1.5418","CuKα","","0.021","0.0196","","","0.0488","0.0495","","","","","","1.068","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019505","8.2492","0.0002","14.177","0.0003","13.7119","0.0003","90","","104.217","0.003","90","","1554.48","0.06","123","1","123","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Trichlorido(2,2':6',2''-terpyridine-κ^3^N,N',N'')gallium(III)","","- C15 H11 Cl3 Ga N3 -","- C15 H11 Cl3 Ga N3 -","- C60 H44 Cl12 Ga4 N12 -","4","1","OV3045","Kazakov, Igor V.; Bodensteiner, Michael; Timoshkin, Alexey Y.","Masking of Lewis acidity trends in the solid-state structures of trichlorido- and tribromido(2,2':6',2''-terpyridine-κ^3^N,N',N'')gallium(III)","Acta Crystallographica Section C","2014","70","3","312","314","10.1107/S2053229614003349","","","0.7107","MoKα","","0.0637","0.033","","","0.0491","0.0518","","","","","","0.82","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019506","7.2123","0.0005","13.0205","0.0008","17.0317","0.0011","77.185","0.006","80.933","0.005","83.401","0.005","1534.76","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Sodium 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoate trihydrate","","- C13 H14 N3 Na O8 -","- C13 H14 N3 Na O8 -","- C52 H56 N12 Na4 O32 -","4","2","YF3059","Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.","syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts","Acta Crystallographica Section C","2014","70","5","493","497","10.1107/S2053229614007827","","","0.71073","MoKα","","0.073","0.0408","","","0.1047","0.1196","","","","","","0.918","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019507","4.9319","0.0005","11.6649","0.0014","21.619","0.002","90","","94.991","0.008","90","","1239","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","C.I. Mordant Orange 1","2-Hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid","","- C13 H9 N3 O5 -","- C13 H9 N3 O5 -","- C52 H36 N12 O20 -","4","1","YF3059","Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.","syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts","Acta Crystallographica Section C","2014","70","5","493","497","10.1107/S2053229614007827","","","1.54186","CuKα","","0.0513","0.0406","","","0.1124","0.1191","","","","","","1.002","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019508","6.0471","0.0001","34.371","0.001","6.2824","0.0002","90","","103.278","0.002","90","","1270.86","0.06","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ammonium 2-hydroxy-5-[(E)-phenyldiazenyl]benzoate","","- C13 H13 N3 O3 -","- C13 H13 N3 O3 -","- C52 H52 N12 O12 -","4","1","YF3059","Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.","syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts","Acta Crystallographica Section C","2014","70","5","493","497","10.1107/S2053229614007827","","","1.54186","CuKα","","0.0764","0.0482","","","0.1254","0.1405","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019509","10.239","0.002","12.191","0.002","13.91","0.003","94.6","0.03","93.75","0.03","99.87","0.03","1699.5","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[(μ~2~-4,4'-bipyridine)(μ~4~-naphthalene-1,4-dicarboxylato)(μ~2~-naphthalene-1,4-dicarboxylato)dizinc(II)] dimethylformamide monosolvate monohydrate]","","- C37 H29 N3 O10 Zn2 -","- C37 H29 N3 O10 Zn2 -","- C74 H58 N6 O20 Zn4 -","2","1","SK3543","Cui, Guo-Gen; Yang, Xiao-Xi; Yang, Jian-Ping","A twofold interpenetrating three-dimensional zinc‒organic framework built from naphthalene-1,4-dicarboxylate and 4,4'-bipyridine ligands","Acta Crystallographica Section C","2014","70","5","498","501","10.1107/S2053229614008407","","","0.71073","MoKα","","0.0792","0.0566","","","0.1259","0.1375","","","","","","1.048","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019510","13.409","0.004","8.564","0.002","15.535","0.004","90","","93.842","0.005","90","","1779.9","0.8","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[aqua(μ~3~-benzene-1,4-dicarboxylato-κ^5^O^1^,O^1'^:O^1^:O^4^,O^4'^)[2-(pyridin-3-yl-κN)-1H-benzimidazole]cadmium(II)]","","- C20 H15 Cd N3 O5 -","- C20 H15 Cd N3 O5 -","- C80 H60 Cd4 N12 O20 -","4","1","","Chen, Xiao-Hua; Huang, Hua; Yang, Ming-Xing; Chen, Li-Juan; Lin, Shen","Cd^II^ and Co^II^ coordination polymers constructed from benzene-1,4-dicarboxylic acid and 2-(pyridin-3-yl)-1H-benzimidazole ligands","Acta Crystallographica Section C","2014","70","5","488","492","10.1107/S2053229614007992","","","0.71073","MoKα","","0.0305","0.0291","","","0.0738","0.075","","","","","","1.055","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019511","11.46","0.002","16.543","0.003","14.674","0.003","90","","90","","90","","2781.9","0.9","293","2","293","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","catena-Poly[[diaquabis[2-(pyridin-3-yl-κN)-1H-benzimidazole]cobalt(II)]-μ~2~-benzene-1,4-dicarboxylato-κ^2^O^1^:O^4^]","","- C32 H26 Co N6 O6 -","- C32 H26 Co N6 O6 -","- C128 H104 Co4 N24 O24 -","4","1","","Chen, Xiao-Hua; Huang, Hua; Yang, Ming-Xing; Chen, Li-Juan; Lin, Shen","Cd^II^ and Co^II^ coordination polymers constructed from benzene-1,4-dicarboxylic acid and 2-(pyridin-3-yl)-1H-benzimidazole ligands","Acta Crystallographica Section C","2014","70","5","488","492","10.1107/S2053229614007992","","","0.71073","MoKα","","0.0413","0.0399","","","0.107","0.1084","","","","","","1.062","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019512","13.923","0.005","6.807","0.004","15.166","0.005","90","","95.76","0.03","90","","1430.1","1.1","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-Benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole","N-[5-(morpholin-4-yl)-3H-1,2,4-diselenazol-3-ylidene]benzamide","","- C13 H13 N3 O2 Se2 -","- C13 H13 N3 O2 Se2 -","- C52 H52 N12 O8 Se8 -","4","1","KY3053","Linden, Anthony; Zhou, Yuehui; Heimgartner, Heinz","Intra- and intermolecular Se···X (X = Se, O) interactions in selenium-containing heterocycles: 3-benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole","Acta Crystallographica Section C","2014","70","5","482","487","10.1107/S2053229614008237","","","0.71073","MoKα","","0.093","0.0377","","","0.08","0.0919","","","","","","1.022","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019513","10.7284","0.0004","23.9422","0.0011","12.0949","0.0006","90","","97.311","0.004","90","","3081.5","0.2","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(diphenylphosphinothioyl)-2-{[(diphenylphosphinothioyl)sulfanyl]methyl}ferrocene","","- C35 H30 Fe P2 S3 -","- C35 H30 Fe P2 S3 -","- C140 H120 Fe4 P8 S12 -","4","1","FA3335","Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric","A new P,S-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^","Acta Crystallographica Section C","2014","70","5","460","464","10.1107/S2053229614007554","","","0.71073","MoKα","","0.038","0.0299","","","0.0719","0.0749","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019514","22.5734","0.0004","11.0824","0.0002","21.1091","0.0004","90","","105.653","0.001","90","","5084.96","0.16","180","2","180","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","(R,R/S,S)-Bis{μ-[2-(diphenylphosphanyl)ferrocen-1-yl]methanethiolato-κ^3^P,S:S}bis[chloridopalladium(II)] pentane disolvate","","- C56 H64 Cl2 Fe2 P2 Pd2 S2 -","- C46 H40 Cl2 Fe2 P2 Pd2 S2 -","- C184 H160 Cl8 Fe8 P8 Pd8 S8 -","4","0.5","FA3335","Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric","A new P,S-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^","Acta Crystallographica Section C","2014","70","5","460","464","10.1107/S2053229614007554","","","0.71073","MoKα","","0.026","0.0228","","","0.0489","0.0508","","","","","","1.111","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019515","23.551","0.0013","11.0936","0.0003","20.7693","0.0008","90","","106.285","0.005","90","","5208.6","0.4","180.05","0.1","180","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","(R,R/S,S)-Bis{μ-[2-(diphenylphosphanyl)ferrocen-1-yl]methanethiolato-κ^3^P,S:S}bis[chloridoplatinum(II)] toluene monosolvate","","- C53 H48 Cl2 Fe2 P2 Pt2 S2 -","- C46 H40 Cl2 Fe2 P2 Pt2 S2 -","- C184 H160 Cl8 Fe8 P8 Pt8 S8 -","4","0.5","FA3335","Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric","A new P,S-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^","Acta Crystallographica Section C","2014","70","5","460","464","10.1107/S2053229614007554","","","0.71073","MoKα","","0.0448","0.0339","","","0.0838","0.0894","","","","","","0.846","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019516","11.9003","0.0001","17.6185","0.0003","13.7173","0.0002","90","","91.157","0.001","90","","2875.46","0.07","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[(μ~4~-benzene-1,3,5-tricarboxylato-κ^4^O:O':O'':O''')(μ-hydroxido-κ^2^O:O')bis(1,10-phenanthroline-κ^2^N,N')dizinc(II)] monohydrate]","","- C33 H20.64 N4 O7.32 Zn2 -","- C33 H20 N4 O7.316 Zn2 -","- C132 H80 N16 O29.264 Zn8 -","4","1","WQ3051","Fan, Hong-Jie; Xu, Qian-Qian; Ren, Tie-Zhen; Xing, Xiang-Ying; Christensen, Kirsten E.","Zn/Mn‒MOFs with `S-shaped' packing modes","Acta Crystallographica Section C","2014","70","5","502","507","10.1107/S2053229614005828","","","0.6889","synchrotron","","0.0445","0.0413","","","0.1321","0.1344","","","","","","1.214","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019517","10.0433","0.0001","10.8307","0.0001","18.5159","0.0001","90","","93.779","0.001","90","","2009.71","0.03","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[bis(μ~6~-benzene-1,3,5-tricarboxylato-κ^4^O:O':O'':O''')bis(μ~3~-hydroxido-κ^2^O:O:O)bis(μ~2~-hydroxido-κ^2^O:O)bis(1,10-phenanthroline-κ^2^N,N')tetramanganese(II)] 1.32-hydrate]","","- C21 H13.26 Mn2 N2 O7.63 -","- C21 H12 Mn2 N2 O7.628 -","- C84 H48 Mn8 N8 O30.512 -","4","1","WQ3051","Fan, Hong-Jie; Xu, Qian-Qian; Ren, Tie-Zhen; Xing, Xiang-Ying; Christensen, Kirsten E.","Zn/Mn‒MOFs with `S-shaped' packing modes","Acta Crystallographica Section C","2014","70","5","502","507","10.1107/S2053229614005828","","","1.54184","CuKα","","0.033","0.0298","","","0.0746","0.0766","","","","","","1.043","","","","has coordinates,has disorder","176760","2020-10-21","18:00:00",""
"2019518","10.7474","0.0004","22.7052","0.0009","9.9647","0.0005","90","","103.39","0.004","90","","2365.5","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(2,2'-bipyridine-κ^2^N,N')(oxalato-κ^2^O^1^,O^2^)nickel(II) pentahydrate","","- C22 H26 N4 Ni O9 -","- C22 H26 N4 Ni O9 -","- C88 H104 N16 Ni4 O36 -","4","1","FN3166","Farkašová, Nela; Černák, Juraj; Tomás, Milagros; Falvello, Larry R.","Synthesis, characterization and crystal structure of the new pentahydrate of bis(2,2'-bipyridine-κ^2^N,N')(oxalato-κ^2^O^1^,O^2^)nickel(II)","Acta Crystallographica Section C","2014","70","5","477","481","10.1107/S2053229614007499","","","0.71073","MoKα","","0.037","0.0301","","","0.072","0.0767","","","","","","1.043","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019519","8.2154","0.0004","8.2154","0.0004","13.1972","0.0008","90","","90","","120","","771.38","0.07","290","2","290","2","","","","","","","","5","P 63 m c","P 6c -2c","186","","Tetraethylammonium tetrachloridoferrate(III)","","- C8 H20 Cl4 Fe N -","- C8.0016 H20.004 Cl4 Fe N -","- C16.0032 H40.008 Cl8 Fe2 N2 -","2","0.166667","GZ3264","Lutz, Martin; Huang, Yuxing; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.","Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)","Acta Crystallographica Section C","2014","70","5","470","476","10.1107/S2053229614007955","","","0.71073","MoKα","","0.0268","0.0231","","","0.0624","0.0652","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019520","24.513","0.0006","24.513","0.0006","13.0356","0.0005","90","","90","","120","","6783.5","0.4","230","2","230","2","","","","","","","","5","P 63","P 6c","173","","Tetraethylammonium tetrachloridoferrate(III)","","- C8 H20 Cl4 Fe N -","- C8 H20 Cl4 Fe N -","- C144 H360 Cl72 Fe18 N18 -","18","3","GZ3264","Lutz, Martin; Huang, Yuxing; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.","Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)","Acta Crystallographica Section C","2014","70","5","470","476","10.1107/S2053229614007955","","","0.71073","MoKα","","0.0414","0.0321","","","0.0777","0.0829","","","","","","1.025","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019521","14.0182","0.0008","8.1493","0.0005","12.8767","0.0008","90","","90","","90","","1471.02","0.15","170","2","170","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","Tetraethylammonium tetrachloridoferrate(III)","","- C8 H20 Cl4 Fe N -","- C8 H20 Cl4 Fe N -","- C32 H80 Cl16 Fe4 N4 -","4","1","GZ3264","Lutz, Martin; Huang, Yuxing; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.","Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)","Acta Crystallographica Section C","2014","70","5","470","476","10.1107/S2053229614007955","","","0.71073","MoKα","","0.015","0.0141","","","0.0332","0.0335","","","","","","1.025","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019522","13.9816","0.0006","8.1243","0.0003","12.8097","0.0006","90","","90","","90","","1455.06","0.11","110","2","110","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","Tetraethylammonium tetrachloridoferrate(III)","","- C8 H20 Cl4 Fe N -","- C8 H20 Cl4 Fe N -","- C32 H80 Cl16 Fe4 N4 -","4","1","GZ3264","Lutz, Martin; Huang, Yuxing; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.","Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)","Acta Crystallographica Section C","2014","70","5","470","476","10.1107/S2053229614007955","","","0.71073","MoKα","","0.0127","0.0122","","","0.0295","0.0296","","","","","","1.04","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019523","20.273","0.004","12.4463","0.0006","19.4907","0.0016","90","","113.08","0.009","90","","4524.3","1","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate","","- C48 H38 Fe N14 O4 -","- C48 H38 Fe N14 O4 -","- C192 H152 Fe4 N56 O16 -","4","0.5","YF3061","Setifi, Zouaoui; Setifi, Fatima; Boughzala, Habib; Beghidja, Adel; Glidewell, Christopher","Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions","Acta Crystallographica Section C","2014","70","5","465","469","10.1107/S2053229614008092","","","0.71073","MoKα","","0.102","0.065","","","0.1222","0.1353","","","","","","1.091","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019524","4.7988","0.0001","4.7988","0.0001","9.7802","0.0002","90","","90","","120","","195.049","0.007","299","2","299","","","","","","","","","6","P -6 2 c","P -6c -2c","190","","Distrontium europium diboron disilicon dialiminium octanitride","","- Al1.88 B1.76 Eu0.1 N8.12 Si2.36 Sr1.9 -","- Al1.88 B1.76 Eu0.102 N8.12 Si2.36 Sr1.898 -","- Al1.88 B1.76 Eu0.102 N8.12 Si2.36 Sr1.898 -","1","0.0833333","QS3038","Funahashi, Shiro; Michiue, Yuichi; Takeda, Takashi; Xie, Rong-Jun; Hirosaki, Naoto","Substitutional disorder in Sr~2{-~y}Eu~y~B~2{-~2x}Si~2+3x~Al~2{-~x}N~8+x~ (x ≃0.12, y ≃0.10)","Acta Crystallographica Section C","2014","70","5","452","454","10.1107/S2053229614007414","","","0.71073","MoKα","","0.022","0.0177","","","0.0371","0.0379","","","","","","1.16","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2019525","10.7379","0.0005","8.4198","0.0003","21.4724","0.0011","90","","97.618","0.004","90","","1924.21","0.15","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Di-μ-bromido-bis[aqua(1,4,7,10,13,16-hexaoxacyclooctadecane)caesium(I)] dihydrate","","- C12 H28 Br Cs O8 -","- C12 H28 Br Cs O8 -","- C48 H112 Br4 Cs4 O32 -","4","1","SK3535","van Well, Natalija; Klein, Christian; Ritter, Franz; Assmus, Wolf; Krellner, Cornelius; Bolte, Michael","Two crown-ether-coordinated caesium halogen salts","Acta Crystallographica Section C","2014","70","5","455","459","10.1107/S2053229614006809","","","0.71073","MoKα","","0.0371","0.0346","","","0.0877","0.0895","","","","","","1.092","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2019526","14.2567","0.0006","10.4542","0.0004","16.0386","0.0005","90","","90","","90","","2390.43","0.16","173","2","173","2","","","","","","","","5","C m c m","-C 2c 2","63","","Poly[[diaquadi-μ-chlorido-μ-(1,4,7,10,13,16-hexaoxacyclooctadecane)-dicaesium(I)] dihydrate]","","- C12 H32 Cl2 Cs2 O10 -","- C12 H32 Cl2 Cs2 O10 -","- C48 H128 Cl8 Cs8 O40 -","4","0.25","SK3535","van Well, Natalija; Klein, Christian; Ritter, Franz; Assmus, Wolf; Krellner, Cornelius; Bolte, Michael","Two crown-ether-coordinated caesium halogen salts","Acta Crystallographica Section C","2014","70","5","455","459","10.1107/S2053229614006809","","","0.71073","MoKα","","0.0305","0.0304","","","0.0827","0.0827","","","","","","1.205","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019527","12.2769","0.0018","12.4664","0.0018","16.5885","0.0017","90","","116.011","0.008","90","","2281.7","0.5","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[μ~3~-2,2'-(disulfanediyl)dibenzoato-κ^5^O,O':O:O'',O'''](1,10-phenanthroline-κ^2^N,N')cadmium(II)]","","- C26 H16 Cd N2 O4 S2 -","- C26 H16 Cd N2 O4 S2 -","- C104 H64 Cd4 N8 O16 S8 -","4","1","BG3177","Jin, Yu-Xiu; Yang, Fang; Yuan, Li-Min; Yan, Chao-Guo; Liu, Wen-Long","A two-dimensional Cd^II^ coordination polymer with 2,2'-(disulfanediyl)dibenzoate and 1,10-phenanthroline ligands","Acta Crystallographica Section C","2014","70","5","517","521","10.1107/S2053229614009036","","","0.71073","MoKα","","0.0772","0.0395","","","0.0678","0.079","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019528","7.0869","0.0002","6.9749","0.0002","9.8196","0.0003","90","","91.393","0.001","90","","485.24","0.02","120","","120","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","Dihydronium sodium trialuminum(III) dodecafluoride","Dihydronium sodium tris(tetrafluoroaluminate)","","- Al3 F12 H6 Na O2 -","- Al3 F12 H6 Na O2 -","- Al6 F24 H12 Na2 O4 -","2","0.5","EG3155","Jouffret, Laurent; Lhoste, Jerome; Hemon-Ribaud, Annie; Leblanc, Marc; Maisonneuve, Vincent","(H~3~O)~2~NaAl~3~F~12~, isostructural with A~2~NaAl~3~F~12~ (A = K^+^, Rb^+^, Cs^+^) fluorides having HTB-type sheets","Acta Crystallographica Section C","2014","70","5","512","516","10.1107/S205322961400919X","","","0.71073","MoKα","","0.0284","0.0281","","","0.0831","0.0835","","","","","","1.106","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019529","9.4555","0.0003","9.9522","0.0004","12.8809","0.0005","82.536","0.003","80.868","0.003","64.345","0.003","1076.23","0.07","295","2","295","2","","","","","","","","7","P -1","-P 1","2","","[Bis(morpholin-4-yl)(pentafluoroethyl)phosphane-κP]pentacarbonylmolybdenum(0)","","- C15 H16 F5 Mo N2 O7 P -","- C15 H16 F5 Mo N2 O7 P -","- C30 H32 F10 Mo2 N4 O14 P2 -","2","1","EG3158","Petrochko, Natalia G.; Peters, R. Gregory; Baughman, Russell G.","Two molybdenum pentacarbonyl complexes with electroneutral phosphane ligands: [bis(morpholin-4-yl)(pentafluoroethyl)phosphane-κP]pentacarbonylmolybdenum(0) and pentacarbonyl[(pentafluoroethyl)bis(piperidin-1-yl)phosphane-κP]molybdenum(0)","Acta Crystallographica Section C","2014","70","5","508","511","10.1107/S2053229614007165","","","0.71073","MoKα","","0.028","0.0258","","","0.0689","0.0704","","","","","","1.085","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019530","10.4472","0.0003","15.8563","0.0006","14.0067","0.0006","90","","105.11","0.003","90","","2240.05","0.15","295","2","295","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Pentacarbonyl[(pentafluoroethyl)bis(piperidin-1-yl)phosphane-κP]molybdenum(0)","","- C17 H20 F5 Mo N2 O5 P -","- C17 H20 F5 Mo N2 O5 P -","- C68 H80 F20 Mo4 N8 O20 P4 -","4","1","EG3158","Petrochko, Natalia G.; Peters, R. Gregory; Baughman, Russell G.","Two molybdenum pentacarbonyl complexes with electroneutral phosphane ligands: [bis(morpholin-4-yl)(pentafluoroethyl)phosphane-κP]pentacarbonylmolybdenum(0) and pentacarbonyl[(pentafluoroethyl)bis(piperidin-1-yl)phosphane-κP]molybdenum(0)","Acta Crystallographica Section C","2014","70","5","508","511","10.1107/S2053229614007165","","","0.71073","MoKα","","0.0383","0.0284","","","0.068","0.0724","","","","","","1.045","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019531","10.3883","0.0005","15.8826","0.0008","16.3309","0.0012","90","","97.949","0.006","90","","2668.6","0.3","140","5","140","5","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","catena-Poly[[[dinitratocobalt(II)]-μ-2-[1-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]quinoline] dichloromethane monosolvate acetonitrile monosolvate]","","- C25 H21 Cl2 Co N7 O6 -","- C25 H21 Cl2 Co N7 O6 -","- C100 H84 Cl8 Co4 N28 O24 -","4","1","BG3176","Wu, Xiang-Wen; Zhang, Dong; Ma, Jian-Ping","Two different one-dimensional supramolecular chains formed from the reaction of 2-[1-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]quinoline with two different precursors, Co(NO~3~)~2~ and CoCl~2~","Acta Crystallographica Section C","2014","70","5","522","527","10.1107/S2053229614009000","","","0.7107","MoKα","","0.0893","0.0728","","","0.1859","0.2006","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2019532","18.2319","0.0008","14.2937","0.0007","18.4926","0.0008","90","","90","","90","","4819.2","0.4","289.17","0.1","289.17","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","catena-poly[[[dichloridocobalt(II)]-μ-2-[1-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]quinoline] methanol disolvate]","","- C24 H24 Cl2 Co N4 O2 -","- C24 H24 Cl2 Co N4 O2 -","- C192 H192 Cl16 Co8 N32 O16 -","8","1","BG3176","Wu, Xiang-Wen; Zhang, Dong; Ma, Jian-Ping","Two different one-dimensional supramolecular chains formed from the reaction of 2-[1-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]quinoline with two different precursors, Co(NO~3~)~2~ and CoCl~2~","Acta Crystallographica Section C","2014","70","5","522","527","10.1107/S2053229614009000","","","0.7107","MoKα","","0.0851","0.0535","","","0.1135","0.1301","","","","","","1.043","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019533","16.158","0.015","6.986","0.006","6.81","0.006","90","","97.935","0.013","90","","761.4","1.2","293","2","293","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","5,6-Trimethylene-2-sulfanylidene-1H-pyrimidin-4-one","2-Sulfanylidene-1,2,3,4,6,7-hexahydro-5H-cyclopenta[d]pyrimidin-4-one","","- C7 H8 N2 O S -","- C7 H8 N2 O S -","- C28 H32 N8 O4 S4 -","4","0.5","SF3223","Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun","Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3H)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3H)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate","Acta Crystallographica Section C","2014","70","4","416","420","10.1107/S2053229614006111","","","0.71073","MoKα","","0.0637","0.042","","","0.0948","0.1046","","","","","","0.959","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019534","25.381","0.007","5.8848","0.0018","19.738","0.006","90","","113.626","0.004","90","","2701","1.4","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","2-(4-Fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-one","2-[(4-Fluorobenzyl)sulfanyl]-3,4,6,7-tetrahydro-5H-cyclopenta[d]pyrimidin-4-one","","- C14 H13 F N2 O S -","- C14 H13 F N2 O S -","- C112 H104 F8 N16 O8 S8 -","8","1","SF3223","Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun","Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3H)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3H)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate","Acta Crystallographica Section C","2014","70","4","416","420","10.1107/S2053229614006111","","","0.71073","MoKα","","0.0643","0.0392","","","0.0967","0.1119","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019535","17.1673","0.0012","8.1187","0.0005","23.7393","0.0016","90","","102.045","0.007","90","","3235.8","0.4","99.95","0.13","99.95","0.13","","","","","","","","6","I 1 a 1","I -2ya","9","2-(4-Fluorobenzylsulfanyl)-4-(methoxycarboxymethoxy)-5,6-trimethylenepyrimidine","Methyl 2-({2-[(4-fluorobenzyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}oxy)acetate","","- C17 H17 F N2 O3 S -","- C17 H17 F N2 O3 S -","- C136 H136 F8 N16 O24 S8 -","8","2","SF3223","Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun","Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3H)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3H)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate","Acta Crystallographica Section C","2014","70","4","416","420","10.1107/S2053229614006111","","","0.71073","MoKα","","0.0409","0.0364","","","0.0823","0.0864","","","","","","1.048","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019536","9.2934","0.0006","10.968","0.001","11.7071","0.001","69.61","0.008","87.45","0.006","74.688","0.006","1077.34","0.17","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","(8RS)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine N,N-dimethylformamide monosolvate","","- C19 H18 Cl3 N7 O S -","- C19 H18 Cl3 N7 O S -","- C38 H36 Cl6 N14 O2 S2 -","2","1","SF3229","Ramírez, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","(8RS)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine N,N-dimethylformamide monosolvate: sheets built from N—H···N and C—H···O hydrogen bonds","Acta Crystallographica Section C","2014","70","6","536","540","10.1107/S2053229614008936","","","0.71073","MoKα","","0.075","0.042","","","0.0779","0.0898","","","","","","1.06","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019537","5.8415","0.0001","7.6197","0.0001","14.2782","0.0002","76.286","0.001","81.118","0.001","88.699","0.001","609.944","0.016","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","2,2'-Bi[benzo[b]thiophene]","","- C16 H10 S2 -","- C16 H10 S2 -","- C32 H20 S4 -","2","1","UK3096","Cheung, Eugene Y.; Pennington, Lewis D.; Bartberger, Michael D.; Staples, Richard J.","2,2'-Bi[benzo[b]thiophene]: an unexpected isolation of the benzo[b]thiophene dimer","Acta Crystallographica Section C","2014","70","6","547","549","10.1107/S2053229614009401","","","1.54178","CuKα","","0.039","0.0356","","","0.1043","0.1118","","","","","","0.927","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019538","8.7679","0.0003","10.0811","0.0003","11.8549","0.0015","78.4565","0.0014","72.7596","0.0013","67.3315","0.0014","919.07","0.12","296","","296","","","","","","","","","6","P -1","-P 1","2","","Octacarbonyl(imidazolidinyl-κC^2^)di-μ~3~-sulfido-triiron(II)(2 Fe—Fe)","","- C11 H6 Fe3 N2 O8 S2 -","- C11 H6 Fe3 N2 O8 S2 -","- C22 H12 Fe6 N4 O16 S4 -","2","1","WQ3060","Yang, Wei; Fu, Qiang; Zhao, Jing; Cheng, Huan-Ren; Shi, Yao-Cheng","Two Fe~3~(μ~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic carbenes","Acta Crystallographica Section C","2014","70","6","528","532","10.1107/S2053229614009310","","","0.71073","MoKα","","0.0305","0.0267","","","0.0769","0.08","","","","","","1.071","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019539","8.9723","0.0012","11.1249","0.0011","12.0611","0.0016","108.477","0.005","107.608","0.002","96.455","0.008","1059.1","0.2","296","","296","","","","","","","","","6","P -1","-P 1","2","","Octacarbonyl(1-methylimidazo[1,5-a]pyridin-3-yl-κC^3^)di-μ~3~-sulfido-triiron(II)(2 Fe—Fe)","","- C16 H8 Fe3 N2 O8 S2 -","- C16 H8 Fe3 N2 O8 S2 -","- C32 H16 Fe6 N4 O16 S4 -","2","1","WQ3060","Yang, Wei; Fu, Qiang; Zhao, Jing; Cheng, Huan-Ren; Shi, Yao-Cheng","Two Fe~3~(μ~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic carbenes","Acta Crystallographica Section C","2014","70","6","528","532","10.1107/S2053229614009310","","","0.71073","MoKα","","0.0348","0.0284","","","0.0766","0.0807","","","","","","1.062","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019540","4.0138","0.0004","4.0138","0.0004","19.878","0.002","90","","90","","120","","277.34","0.05","304","","304","","","","","","","","","3","R -3 m :H","-R 3 2""","166","Na Gd S2","Sodium gadolinium sulfide","","- Gd Na S2 -","- Gd Na S2 -","- Gd3 Na3 S6 -","3","0.0833333","FA3334","Fábry, Jan; Havlák, Lubomír; Kučeráková, Monika; Dušek, Michal","Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~","Acta Crystallographica Section C","2014","70","6","533","535","10.1107/S2053229614009607","","","0.7107","MoKα","","0.0208","0.0201","","","0.0472","0.048","","","","","","1.35","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019541","3.8909","0.0004","3.8909","0.0004","19.85","0.003","90","","90","","120","","260.25","0.05","299.9","0.2","299.9","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Sodium lutetium sulfide","","- Lu Na S2 -","- Lu Na S2 -","- Lu3 Na3 S6 -","3","0.0833333","FA3334","Fábry, Jan; Havlák, Lubomír; Kučeráková, Monika; Dušek, Michal","Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~","Acta Crystallographica Section C","2014","70","6","533","535","10.1107/S2053229614009607","","","0.7107","MoKα","","0.0306","0.0306","","","0.0662","0.0662","","","","","","1.83","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019542","3.9604","0.0012","3.9604","0.0012","19.867","0.008","90","","90","","120","","269.86","0.16","301.5","0.3","301.5","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Sodium yttrium sulfide","","- Na S2 Y -","- Na S2 Y -","- Na3 S6 Y3 -","3","0.0833333","FA3334","Fábry, Jan; Havlák, Lubomír; Kučeráková, Monika; Dušek, Michal","Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~","Acta Crystallographica Section C","2014","70","6","533","535","10.1107/S2053229614009607","","","0.7107","MoKα","","0.0331","0.031","","","0.067","0.0674","","","","","","1.78","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019543","18.233","0.003","10.4511","0.0014","20.898","0.003","90","","93.081","0.002","90","","3976.5","1","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-Poly[[aqua{bis[(pyridin-2-yl)methyl]amine-κ^3^N,N',N''}nickel(II)]-μ-2-(2-carboxylatophenyl)aceteto-κ^2^O:O']","","- C21 H21 N3 Ni O5 -","- C21 H21 N3 Ni O5 -","- C168 H168 N24 Ni8 O40 -","8","1","","Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo","Two nickel(II) bis[(pyridin-2-yl)methyl]amine complexes with homophthalic and benzene-1,2,4,5-tetracarboxylic acids","Acta Crystallographica Section C","2014","70","6","541","546","10.1107/S2053229614008134","","","0.71073","MoKα","","0.0622","0.0502","","","0.1193","0.1252","","","","","","1.434","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019544","9.8485","0.0006","10.7208","0.0006","19.4924","0.0011","85.008","0.001","82.823","0.001","65.293","0.0008","1853.65","0.19","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","(μ-Benzene-1,2,4,5-tetracarboxylato-κ^4^O^1^,O^2^:O^4^,O^5^)bis(aqua{bis[(pyridin-2-yl)methyl]amine-κ^3^N,N',N''}nickel(II)) bis{triaquabis[(pyridin-2-yl)methyl]amine-κ^3^N,N',N''}nickel(II)} benzene-1,2,4,5-tetracarboxylate hexahydrate","","- C68 H84 N12 Ni4 O30 -","- C68 H84 N12 Ni4 O30 -","- C68 H84 N12 Ni4 O30 -","1","0.5","","Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo","Two nickel(II) bis[(pyridin-2-yl)methyl]amine complexes with homophthalic and benzene-1,2,4,5-tetracarboxylic acids","Acta Crystallographica Section C","2014","70","6","541","546","10.1107/S2053229614008134","","","0.71073","MoKα","","0.0365","0.032","","","0.0836","0.0865","","","","","","1.087","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019545","7.28","0.003","22.171","0.01","24.289","0.011","90","","90","","90","","3920","3","296","2","296","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Bis(μ-pyridine-2,6-dicarboxylato)-κ^4^O^2^,N,O^6^:O^6'^;κ^4^O^2^:O^2'^,N,O^6^-bis[(azido-κN)(1,10-phenanthroline-κ^2^N,N')bismuth(III)] tetrahydrate","","- C19 H15 Bi N6 O6 -","- C19 H15 Bi N6 O6 -","- C152 H120 Bi8 N48 O48 -","8","1","KU3130","Zhang, Wei; Feng, Yu-Quan","A novel dinuclear bismuth(III) coordination compound: bis(μ-pyridine-2,6-dicarboxylato)-κ^4^O^2^,N,O^6^:O^6'^;κ^4^O^2^:O^2'^,N,O^6^-bis[(azido-κN)(1,10-phenanthroline-κ^2^N,N')bismuth(III)] tetrahydrate","Acta Crystallographica Section C","2014","70","6","562","565","10.1107/S2053229614009863","","","0.71073","MoKα","","0.0468","0.0282","","","0.0595","0.068","","","","","","1.006","","","","has coordinates,has Fobs","196234","2020-10-21","18:00:00",""
"2019546","9.285","0.004","9.818","0.004","13.4","0.006","98.707","0.007","103.08","0.003","109.593","0.004","1086","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1-[2-(2,6-Dimethylsulfanyl-9H-purin-9-yl)-2-methylidenepropyl]-4,6-bis(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine","","- C18 H20 N8 S4 -","- C18 H20 N8 S4 -","- C36 H40 N16 S8 -","2","1","EG3154","Avasthi, Kamlakar; Shukla, Lakshmi; Kant, Ruchir; Ravikumar, Krishnan","Folded conformations due to arene interactions in dissymmetric and symmetric butylidene-linker models based on pyrazolo[3,4-d]pyrimidine, purine and 7-deazapurine","Acta Crystallographica Section C","2014","70","6","555","561","10.1107/S2053229614009449","","","0.71075","MoKα","","0.0507","0.0352","","","0.0914","0.1082","","","","","","1.002","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019547","9.859","0.002","13.979","0.004","29.331","0.008","90","","90","","90","","4042.4","1.8","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","7,7'-(2-Methylidenepropane-1,3-diyl)bis[3-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one]","","- C20 H22 N6 O2 S2 -","- C20 H22 N6 O2 S2 -","- C160 H176 N48 O16 S16 -","8","1","EG3154","Avasthi, Kamlakar; Shukla, Lakshmi; Kant, Ruchir; Ravikumar, Krishnan","Folded conformations due to arene interactions in dissymmetric and symmetric butylidene-linker models based on pyrazolo[3,4-d]pyrimidine, purine and 7-deazapurine","Acta Crystallographica Section C","2014","70","6","555","561","10.1107/S2053229614009449","","","0.71075","MoKα","","0.0442","0.041","","","0.0933","0.0953","","","","","","1.109","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019548","9.5436","0.0007","11.5329","0.0008","21.0042","0.0013","90","","107.943","0.003","90","","2199.4","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","7-[2-(4,6-Dimethylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-\ methylidenepropyl]-3-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]\ pyrimidin-4(7H)-one","","- C19 H21 N7 O S3 -","- C19 H21 N7 O S3 -","- C76 H84 N28 O4 S12 -","4","1","EG3154","Avasthi, Kamlakar; Shukla, Lakshmi; Kant, Ruchir; Ravikumar, Krishnan","Folded conformations due to arene interactions in dissymmetric and symmetric butylidene-linker models based on pyrazolo[3,4-d]pyrimidine, purine and 7-deazapurine","Acta Crystallographica Section C","2014","70","6","555","561","10.1107/S2053229614009449","","","0.71073","MoKα","","0.0424","0.0367","","","0.1014","0.1062","","","","","","1.051","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019549","8.5611","0.0006","8.5611","0.0006","30.227","0.002","90","","90","","90","","2215.4","0.3","293","2","293","2","","","","","","","","4","I 4/m c m","-I 4 2c","140","","Pentathallium dimercury pentabromide tetraiodide","","- Br5 Hg2 I4 Tl5 -","- Br5 Hg2 I4 Tl5 -","- Br20 Hg8 I16 Tl20 -","4","0.125","","Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Szyrej, Malgorzata; Levkovets, Sergii; Parasyuk, Oleh","A new semiconducting quaternary mixed halogenide: pentathallium dimercury pentabromide tetraiodide, Tl~5~Hg~2~Br~5~I~4~","Acta Crystallographica Section C","2014","70","6","","","10.1107/S2053229614009966","","","0.71073","MoKα","","0.0289","0.0271","","","0.0629","0.0637","","","","","","0.989","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019550","7.1967","0.0002","15.1383","0.0004","11.9441","0.0003","90","","102.786","0.003","90","","1268.99","0.06","130","","130","","","","","","","","","6","P 1 21 1","P 2yb","4","","S-(2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl)-2,3-\ dichlorophenylacetothiohydroxymate","","- C21 H23 Cl2 N O10 S -","- C21 H23 Cl2 N O10 S -","- C42 H46 Cl4 N2 O20 S2 -","2","1","","Vo, Quan V.; Trenerry, Craige; Rochfort, Simone; White, Jonathan; Hughes, Andrew B.","Preparation and X-ray analysis of potassium (2,3-dichlorophenyl)glucosinolate","Acta Crystallographica Section C","2014","70","6","588","594","10.1107/S2053229614009115","","","0.7107","MoKα","","0.036","0.0312","","","0.0665","0.0692","","","","","","1.047","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019551","8.0043","0.0001","15.5208","0.0004","19.4586","0.0004","90","","90","","90","","2417.4","0.09","115","0.1","115","0.1","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","Potassium 2,3-dichlorophenylglucosinolate‒ethanol‒methanol (1/1/1)","","- C16 H24 Cl2 K N O11 S2 -","- C16 H24 Cl2 K N O11 S2 -","- C64 H96 Cl8 K4 N4 O44 S8 -","4","1","","Vo, Quan V.; Trenerry, Craige; Rochfort, Simone; White, Jonathan; Hughes, Andrew B.","Preparation and X-ray analysis of potassium (2,3-dichlorophenyl)glucosinolate","Acta Crystallographica Section C","2014","70","6","588","594","10.1107/S2053229614009115","","","1.5418","CuKα","","0.0573","0.0536","","","0.1413","0.1458","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019552","14.0805","0.0003","7.9682","0.0002","21.189","0.0005","90","","128.989","0.002","90","","1847.82","0.09","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N,N,N',N'-Tetraethyl-4,4'-(diazenediyl)dianiline","","- C20 H28 N4 -","- C20 H28 N4 -","- C80 H112 N16 -","4","1","SK3541","Gajda, Katarzyna; Zarychta, Bartosz; Daszkiewicz, Zdzisław; Domański, Andrzej A.; Ejsmont, Krzysztof","Substituent effects in trans-p,p'-disubstituted azobenzenes: X-ray structures at 100K and DFT-calculated structures","Acta Crystallographica Section C","2014","70","6","575","579","10.1107/S2053229614009942","","","0.71073","MoKα","","0.0612","0.0435","","","0.1192","0.1257","","","","","","1.077","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019553","14.7061","0.0011","4.5005","0.0004","11.5889","0.0008","90","","95.033","0.006","90","","764.05","0.1","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Diethyl 4,4'-(diazenediyl)dibenzoate","","- C18 H18 N2 O4 -","- C18 H18 N2 O4 -","- C36 H36 N4 O8 -","2","0.5","SK3541","Gajda, Katarzyna; Zarychta, Bartosz; Daszkiewicz, Zdzisław; Domański, Andrzej A.; Ejsmont, Krzysztof","Substituent effects in trans-p,p'-disubstituted azobenzenes: X-ray structures at 100K and DFT-calculated structures","Acta Crystallographica Section C","2014","70","6","575","579","10.1107/S2053229614009942","","","0.71073","MoKα","","0.071","0.0415","","","0.1025","0.1166","","","","","","0.945","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019554","8.486","0.003","9.078","0.003","19.875","0.007","100.629","0.005","91.549","0.005","113.674","0.005","1369.5","0.8","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","Caesium bis{[2-(3-ethoxy-2-oxidobenzylidene)hydrazin-1-ylidene](methylamino)methanethiolato-κ^2^O^2^,N^1^,S}ferrate(III) methanol monosolvate","","- C23 H30 Cs Fe N6 O5 S2 -","- C23 H30 Cs Fe N6 O5 S2 -","- C46 H60 Cs2 Fe2 N12 O10 S4 -","2","1","SF3227","Powell, Robyn E.; Schwalbe, Carl H.; Tizzard, Graham J.; van Koningsbruggen, Petra J.","Fe^III^ in a low-spin state in caesium bis[3-ethoxysalicylaldehyde 4-methylthiosemicarbazonato(2‒)-κ^3^O^2^,N^1^,S]ferrate(III) methanol monosolvate","Acta Crystallographica Section C","2014","70","6","595","598","10.1107/S2053229614008158","","","0.71075","MoKα","","0.0761","0.0522","","","0.1135","0.1216","","","","","","0.915","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2019555","5.5708","0.0003","11.6873","0.0006","12.149","0.0007","70.99","0.002","78.911","0.002","84.627","0.002","733.48","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","fluconazole","2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate","","- C13 H14 F2 N6 O2 -","- C13 H14 F2 N6 O2 -","- C26 H28 F4 N12 O4 -","2","1","GZ3261","Orben, Claudia M.; Dittrich, Birger","Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole","Acta Crystallographica Section C","2014","70","6","580","583","10.1107/S2053229614010195","","","1.54178","CuKα","","0.02","0.02","","","","0.027","","","","","","2.946","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019556","5.5708","0.0003","11.6873","0.0006","12.149","0.0007","70.99","0.002","78.911","0.002","84.627","0.002","733.48","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","fluconazole","2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate","","- C13 H14 F2 N6 O2 -","- C13 H14 F2 N6 O2 -","- C26 H28 F4 N12 O4 -","2","1","GZ3261","Orben, Claudia M.; Dittrich, Birger","Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole","Acta Crystallographica Section C","2014","70","6","580","583","10.1107/S2053229614010195","","","1.54178","CuKα","","0.0214","0.0214","","","","0.0272","","","","","","2.9073","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019557","5.5708","0.0003","11.6873","0.0006","12.149","0.0007","70.99","0.002","78.911","0.002","84.627","0.002","733.48","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","fluconazole","2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate","","- C13 H14 F2 N6 O2 -","- C13 H14 F2 N6 O2 -","- C26 H28 F4 N12 O4 -","2","1","GZ3261","Orben, Claudia M.; Dittrich, Birger","Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole","Acta Crystallographica Section C","2014","70","6","580","583","10.1107/S2053229614010195","","","1.54178","CuKα","","0.0194","0.0194","","","","0.0242","","","","","","2.6353","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019558","5.5708","0.0003","11.6873","0.0006","12.149","0.0007","70.99","0.002","78.911","0.002","84.627","0.002","733.48","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","fluconazole","2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate","","- C13 H14 F2 N6 O2 -","- C13 H14 F2 N6 O2 -","- C26 H28 F4 N12 O4 -","2","1","GZ3261","Orben, Claudia M.; Dittrich, Birger","Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole","Acta Crystallographica Section C","2014","70","6","580","583","10.1107/S2053229614010195","","","1.54178","CuKα","","0.045","0.045","","","","0.069","","","","","","7.403","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019559","5.5708","0.0003","11.6873","0.0006","12.149","0.0007","70.99","0.002","78.911","0.002","84.627","0.002","733.48","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","fluconazole","2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate","","- C13 H14 F2 N6 O2 -","- C13 H14 F2 N6 O2 -","- C26 H28 F4 N12 O4 -","2","1","GZ3261","Orben, Claudia M.; Dittrich, Birger","Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole","Acta Crystallographica Section C","2014","70","6","580","583","10.1107/S2053229614010195","","","1.54178","CuKα","","0.032","0.032","","","","0.047","","","","","","5.058","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019560","10.82","0.006","10.69","0.006","22.803","0.012","90","","94.628","0.01","90","","2629","2","296","2","296","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Poly[hexaaquatetrakis(μ~5~-pyridine-2,6-dicarboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)(μ~7~-sulfato)heptastrontium(II)]","","- C42 H30 N6 O34 S Sr7 -","- C42 H30 N6 O34 S Sr7 -","- C84 H60 N12 O68 S2 Sr14 -","2","0.5","WQ3061","Zhang, Wei; Qi, Shu-Guang; Feng, Yu-Quan","A novel alkaline earth strontium(II) coordination polymer: poly[hexaaquatetrakis(μ~5~-pyridine-2,6-dicarboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)(μ~7~-sulfato)heptastrontium(II)]","Acta Crystallographica Section C","2014","70","6","584","587","10.1107/S205322961401002X","","","0.71073","MoKα","","0.0904","0.0492","","","0.0911","0.0986","","","","","","1.009","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019561","19.116","0.004","11.968","0.002","11.139","0.002","90","","107.7","0.03","90","","2427.7","0.9","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Poly[μ~3~-benzotriazolato-κ^3^N^1^:N^2^:N^3^-copper(I)]","","- C6 H4 Cu N3 -","- C6 H4 Cu N3 -","- C96 H64 Cu16 N48 -","16","2","FN3169","Liu, Jian-Jun; Li, Zuo-Yin; Yuan, Xiong; Wang, Yao; Huang, Chang-Cang","A copper(I) coordination polymer incorporation the corrosion inhibitor 1H-benzotriazole: poly[μ~3~-benzotriazolato-κ^3^N^1^:N^2^:N^3^-copper(I)]","Acta Crystallographica Section C","2014","70","6","599","602","10.1107/S2053229614010390","","","0.71073","MoKα","","0.0906","0.0436","","","0.079","0.0918","","","","","","1.047","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019562","6.8582","0.0002","7.6183","0.0003","35.6746","0.0015","90","","92.778","0.003","90","","1861.73","0.12","200","1","200","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","caesium 4-fluorophenoxyacetate","Poly[[μ~5~-(4-fluorophenoxy)acetato][μ~4~-(4-fluorophenoxy)acetato]dicaesium]","","- C8 H6 Cs F O3 -","- C8 H6 Cs F O3 -","- C64 H48 Cs8 F8 O24 -","8","2","SF3232","Smith, Graham; Lynch, Daniel E.","Two-dimensional coordination polymeric structures in caesium complexes with ring-substituted phenoxyacetic acids","Acta Crystallographica Section C","2014","70","6","606","612","10.1107/S2053229614010596","","","0.71073","MoKα","","0.0659","0.0595","","","0.1162","0.1187","","","","","","1.252","","","","has coordinates,has Fobs","223448","2020-10-21","18:00:00",""
"2019563","18.1357","0.0007","8.8722","0.0004","7.0958","0.0003","90","","94.158","0.004","90","","1138.73","0.08","200","1","200","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","caesium (3-chloro-2-methylphenoxy)acetate monohydrate","Poly[aqua[μ~5~-(3-chloro-2-methylphenoxy)acetato]caesium]","","- C9 H10 Cl Cs O4 -","- C9 H10 Cl Cs O4 -","- C36 H40 Cl4 Cs4 O16 -","4","1","SF3232","Smith, Graham; Lynch, Daniel E.","Two-dimensional coordination polymeric structures in caesium complexes with ring-substituted phenoxyacetic acids","Acta Crystallographica Section C","2014","70","6","606","612","10.1107/S2053229614010596","","","0.71073","MoKα","","0.0235","0.0203","","","0.046","0.0475","","","","","","1.045","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019564","4.8756","0.0004","7.1876","0.0004","15.3045","0.001","96.223","0.005","94.561","0.006","106.45","0.006","507.92","0.06","200","1","200","1","","","","","","","","5","P -1","-P 1","2","caesium (2,4-dichlorophenoxy)acetate-(2,4-dichlorophenoxy)acetic acid","Poly[[μ~7~-(2,4-dichlorophenoxy)acetato][(2,4-dichlorphenoxy)acetic acid]caesium]","","- C16 H11 Cl4 Cs O6 -","- C16 H11 Cl4 Cs O6 -","- C16 H11 Cl4 Cs O6 -","1","0.5","SF3232","Smith, Graham; Lynch, Daniel E.","Two-dimensional coordination polymeric structures in caesium complexes with ring-substituted phenoxyacetic acids","Acta Crystallographica Section C","2014","70","6","606","612","10.1107/S2053229614010596","","","0.71073","MoKα","","0.0404","0.0375","","","0.0802","0.082","","","","","","1.041","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019565","10.3733","0.0005","9.1936","0.0004","18.4182","0.0008","90","","104.469","0.001","90","","1700.8","0.13","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[diaquabis(μ~3~-2-carboxypyridine-2-carboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)tristrontium(II)] dihydrate]","","- C28 H22 N4 O20 Sr3 -","- C28 H22 N4 O20 Sr3 -","- C56 H44 N8 O40 Sr6 -","2","0.5","OV3048","Soleimannejad, Janet; Derikvand, Zohreh; Koleiae, Farzaneh","A new three-dimensional coordination polymer of Sr^II^ based on dipicolinic acid, with different coordination environments for Sr^II^","Acta Crystallographica Section C","2014","70","6","613","616","10.1107/S2053229614009668","","","0.71073","MoKα","","0.0256","0.0227","","","0.056","0.0571","","","","","","1.062","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2019566","15.581","0.007","7.857","0.002","16.809","0.008","90","","113.2","0.03","90","","1891.4","1.4","273","2","273","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","catena-Poly[bis(3H-imidazol-1-ium) [[tetracyanido-κ^4^C-cobalt(III)]-μ-cyanido-κ^2^C:N-[diaqualithium(I)]-κ^2^N:C]","","- C12 H14 Co Li N10 O2 -","- C12 H14 Co Li N10 O2 -","- C48 H56 Co4 Li4 N40 O8 -","4","0.5","WQ3062","Shao, Xiu-Dan; Yu, Chun-Hua","An organic‒inorganic hybrid compound containing imidazolium cations and a one-dimensional lithium hexacyanidocobaltate-based anionic framework","Acta Crystallographica Section C","2014","70","6","","","10.1107/S2053229614011541","","","0.71073","MoKα","","0.0349","0.0292","","","0.0699","0.0727","","","","","","1.118","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019567","29.768","0.004","15.6022","0.0012","11.8465","0.0015","90","","93.247","0.011","90","","5493.2","1.1","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Octyl 1-(5-(tert-butyl)-1H-pyrazol-3-yl)-2- (4-chlorophenyl)-1H-benzo[d]imidazole-5-carboxylate","","- C29 H35 Cl N4 O2 -","- C29 H35 Cl N4 O2 -","- C232 H280 Cl8 N32 O16 -","8","1","FG3321","Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher","Octyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate: complex sheets built from N—H···N, C—H···N and C—H···O hydrogen bonds","Acta Crystallographica Section C","2014","70","6","617","621","10.1107/S2053229614011760","","","0.71073","MoKα","","0.1058","0.0529","","","0.0963","0.1157","","","","","","1.089","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019568","8.1979","0.0006","14.0424","0.0016","14.1697","0.001","70.779","0.008","80.031","0.006","79.353","0.008","1502.6","0.2","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","Bis[tris(1,2-benzoisothiazol-3-thionato-1,1-dioxide- κN,κS)(ethanol)bismuth(III)] ethanol hemisolvate","","- C47 H39 Bi2 N6 O14.5 S12 -","- C47 H39 Bi2 N6 O14.5 S12 -","- C47 H39 Bi2 N6 O14.5 S12 -","1","0.5","SK3545","Dennehy, Mariana; Ferullo, Ricardo M.; Freire, Eleonora; Baggio, Ricardo","An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts","Acta Crystallographica Section C","2014","70","6","627","631","10.1107/S2053229614010869","","","0.71073","MoKα","","0.0951","0.0679","","","0.1741","0.1888","","","","","","1.229","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2019569","4.0596","0.0003","4.0596","0.0003","8.4011","0.0017","90","","90","","120","","119.9","0.03","293","2","293","2","","","","","","","","4","P -6 m 2","P -6 2","187","","Dicerium di(lithium/nickel) disilicide","","- Ce2 Li0.39 Ni1.61 Si2 -","- Ce2 Li0.394 Ni1.606 Si2 -","- Ce2 Li0.394 Ni1.606 Si2 -","1","0.0833333","","Stetskiv, Andrij; Rozdzynska-Kielbik, Beata; Pavlyuk, Volodymyr","The Ce~2~Li~0.39~Ni~1.61~Si~2~ structure as a new derivative of the AlB~2~ family","Acta Crystallographica Section C","2014","70","6","622","626","10.1107/S2053229614011589","","","0.71073","MoKα","","0.031","0.0254","","","0.0933","0.0989","","","","","","1.302","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019570","10.9149","0.0004","10.9149","0.0004","15.4297","0.0006","90","","90","","120","","1591.94","0.1","123","2","123","2","","","","","","","","6","R -3 :H","-R 3","148","","Bis(1,3,5-triamino-1,3,5-trideoxy-cis-inositol-κ^3^O^2^,O^4^,O^6^)potassium(I) iodide","","- C12 H30 I K N6 O6 -","- C12 H30 I K N6 O6 -","- C36 H90 I3 K3 N18 O18 -","3","0.166667","CU3054","Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar","Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci)","Acta Crystallographica Section C","2014","70","6","632","637","10.1107/S2053229614011036","","","0.71073","MoKα","","0.011","0.011","","","0.0304","0.0304","","","","","","1.09","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019571","7.1327","0.0018","9.309","0.002","9.378","0.002","68.739","0.008","76.082","0.01","77.494","0.008","557.5","0.2","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","(1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol-κ^3^O^2^,O^4^,O^6^)(1,3,5-triamino-1,3,5-trideoxy-cis-inositol-κ^3^O^2^,O^4^,O^6^)lithium(I) diiodide dihydrate","","- C12 H35 I2 Li N6 O8 -","- C12 H35 I2 Li N6 O8 -","- C12 H35 I2 Li N6 O8 -","1","0.5","CU3054","Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar","Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci)","Acta Crystallographica Section C","2014","70","6","632","637","10.1107/S2053229614011036","","","0.71073","MoKα","","0.0159","0.0158","","","0.042","0.0421","","","","","","1.21","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019572","10.9637","0.0006","10.9637","0.0006","14.3641","0.0008","90","","90","","120","","1495.28","0.14","123","2","123","2","","","","","","","","6","R -3 :H","-R 3","148","","Bis(1,3,5-triamino-1,3,5-trideoxy-cis-inositol-κ^3^O^2^,O^4^,O^6^)sodium(I) iodide","","- C12 H30 I N6 Na O6 -","- C12 H30 I N6 Na O6 -","- C36 H90 I3 N18 Na3 O18 -","3","0.166667","CU3054","Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar","Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci)","Acta Crystallographica Section C","2014","70","6","632","637","10.1107/S2053229614011036","","","0.71073","MoKα","","0.0117","0.0117","","","0.034","0.034","","","","","","1.218","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019573","9.3618","0.0005","30.6516","0.0014","12.5952","0.0008","90","","90.683","0.005","90","","3614","0.3","193","2","193","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Tris(1,10-phenanthroline-κ^2^N,N')iron(II) bis(tricyanomethanide)","","- C44 H24 Fe N12 -","- C44 H24 Fe N12 -","- C176 H96 Fe4 N48 -","4","1","EM3067","Potočňák, Ivan; Váhovská, Lucia; Herich, Peter","Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ^2^N,N')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ^2^N,N')iron(II) bis(tricyanomethanide) sesquihydrate","Acta Crystallographica Section C","2014","70","5","432","436","10.1107/S2053229614006512","","","0.71069","MoKα","","0.0477","0.0308","","","0.0628","0.0654","","","","","","0.976","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019574","15.4137","0.0006","15.4137","0.0006","27.2718","0.0014","90","","90","","120","","5611.2","0.4","193","2","193","2","","","","","","","","5","R 3 2 :H","R 3 2""","155","","Tris(2,2'-bipyridine-κ^2^N,N')iron(II) bis(tricyanomethanide) sesquihydrate","","- C38 H27 Fe N12 O1.5 -","- C38 H27 Fe N12 O1.5 -","- C228 H162 Fe6 N72 O9 -","6","0.333333","EM3067","Potočňák, Ivan; Váhovská, Lucia; Herich, Peter","Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ^2^N,N')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ^2^N,N')iron(II) bis(tricyanomethanide) sesquihydrate","Acta Crystallographica Section C","2014","70","5","432","436","10.1107/S2053229614006512","","","0.71069","MoKα","","0.0293","0.0266","","","0.0606","0.0613","","","","","","1.014","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019575","12.6969","0.0005","19.4915","0.0006","13.2609","0.0004","90","","113.777","0.004","90","","3003.3","0.2","123","2","123","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Bis-μ-methanol-κ^4^O:O-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ^3^H,S,S'](methanol-κO)sodium(I)}","","- C58 H60 B2 N12 Na2 O4 S6 -","- C58 H60 B2 N12 Na2 O4 S6 -","- C116 H120 B4 N24 Na4 O8 S12 -","2","0.5","OV3047","Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.","Soft scorpionate coordination at alkali metals","Acta Crystallographica Section C","2014","70","5","421","427","10.1107/S2053229614005737","","","0.71073","MoKα","","0.052","0.0363","","","0.0757","0.0813","","","","","","1.018","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019576","53.903","0.002","14.4391","0.0004","22.9832","0.0004","90","","96.256","0.003","90","","17781.5","0.9","123","2","123","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Bis-μ-methanol-κ^4^O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ^3^H,S,S'](methanol-κO)sodium(I)}‒diethyl ether‒methanol (1/0.3333/0.0833)","","- C41.3333 H75.3333 B2 N12 Na2 O4.42 S6 -","- C41.42 H75.68 B2 N12 Na2 O4.41667 S6 -","- C497.04 H908.16 B24 N144 Na24 O53 S72 -","12","1.5","OV3047","Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.","Soft scorpionate coordination at alkali metals","Acta Crystallographica Section C","2014","70","5","421","427","10.1107/S2053229614005737","","","0.71073","MoKα","","0.087","0.0621","","","0.1586","0.1762","","","","","","1.015","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019577","7.9707","0.0003","10.0754","0.0004","11.4672","0.0005","79.923","0.004","82.774","0.004","71.167","0.004","855.78","0.06","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","Poly[[μ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato]sodium(I)]","","- C12 H16 B N6 Na S3 -","- C12 H16 B N6 Na S3 -","- C24 H32 B2 N12 Na2 S6 -","2","1","OV3047","Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.","Soft scorpionate coordination at alkali metals","Acta Crystallographica Section C","2014","70","5","421","427","10.1107/S2053229614005737","","","0.71073","MoKα","","0.0762","0.0485","","","0.1025","0.1131","","","","","","1.015","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019578","12.3557","0.001","11.3518","0.0009","13.6847","0.0011","90","","107.283","0.001","90","","1832.7","0.3","296","2","296","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","Poly[[[diaquabis[2-(4-carboxyphenoxy)benzoato-κO^1^]cobalt(II)]-μ-4,4'-bipyridine-κ^2^N:N'] dihydrate]","","- C38 H34 Co N2 O14 -","- C38 H34 Co N2 O14 -","- C76 H68 Co2 N4 O28 -","2","0.5","","Tang, Long; Fu, Feng; Wang, Ji-Jiang; Liu, Qi-Rui; Zhao, Hang-Hang","A one-dimensional cobalt(II) coordination polymer based on 2,4'-oxydibenzoic acid: poly[[[diaquabis[2-(4-carboxyphenoxy)benzoato-κO^1^]cobalt(II)]-μ-4,4'-bipyridine-κ^2^N:N'] dihydrate]","Acta Crystallographica Section C","2014","70","7","654","658","10.1107/S2053229614012066","","","0.71073","MoKα","","0.035","0.0307","","","0.0812","0.0852","","","","","","1.064","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019579","13.1298","0.0006","4.6502","0.0001","16.957","0.002","90","","90.977","0.009","90","","1035.18","0.13","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-κ^2^N,O)copper(II)","","- C18 H16 Br2 Cl2 Cu N2 O4 -","- C18 H16 Br2 Cl2 Cu N2 O4 -","- C36 H32 Br4 Cl4 Cu2 N4 O8 -","2","0.5","FM3019","Zabierowski, Piotr; Szklarzewicz, Janusz; Nitek, Wojciech","Disentangling steric and electronic factors in monomeric bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-κ^2^N,O)copper(II)","Acta Crystallographica Section C","2014","70","7","659","661","10.1107/S2053229614012273","","","1.5418","CuKα","","0.0329","0.0285","","","","0.0764","","","","","","1.106","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019580","10.5588","0.001","11.7643","0.0011","17.2263","0.0016","90","","99.929","0.002","90","","2107.7","0.3","200","2","200","2","","","","","","","","7","C 1 c 1","C -2yc","9","","(Acetato-κ^2^O,O')(1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane-κ^4^N)nickel(II) hexafluoridophosphate","","- C14 H31 F6 N4 Ni O2 P -","- C14 H31 F6 N4 Ni O2 P -","- C56 H124 F24 N16 Ni4 O8 P4 -","4","1","SF3230","Wallick, Jessica L.; Riordan, Charles G.; Yap, Glenn P. A.","Acetate and acetamide complexes of [Ni(Me~4~[12]aneN~4~)]PF~6~: a tale of two ligands","Acta Crystallographica Section C","2014","70","7","640","643","10.1107/S2053229614011620","","","0.71073","MoKα","","0.0507","0.0414","","","0.0851","0.0911","","","","","","1.016","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019581","8.0392","0.001","8.6289","0.001","15.8882","0.0019","78.883","0.002","89.641","0.002","77.826","0.002","1056.5","0.2","200","2","200","2","","","","","","","","7","P -1","-P 1","2","","(Acetamidato-κ^2^O,O')(1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane-κ^4^N)nickel(II) hexafluoridophosphate","","- C14 H32 F6 N5 Ni O P -","- C14 H32 F6 N5 Ni O P -","- C28 H64 F12 N10 Ni2 O2 P2 -","2","1","SF3230","Wallick, Jessica L.; Riordan, Charles G.; Yap, Glenn P. A.","Acetate and acetamide complexes of [Ni(Me~4~[12]aneN~4~)]PF~6~: a tale of two ligands","Acta Crystallographica Section C","2014","70","7","640","643","10.1107/S2053229614011620","","","0.71073","MoKα","","0.0617","0.0404","","","0.0813","0.0899","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019582","20.508","0.004","10.899","0.002","8.2818","0.0017","90","","109.9","0.03","90","","1740.6","0.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[μ~4~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato]dimethanollead(II)]","","- C16 H16 N2 O6 Pb -","- C16 H16 N2 O6 Pb -","- C64 H64 N8 O24 Pb4 -","4","0.5","YP3071","Liu, Lei-Lei; Yu, Cai-Xia; Hua, Lei; Lin, Lu","A three-dimensional Pb^II^ coordination framework: poly[[μ~4~-(E)-2,2'-(diazene-1,2-diyl)dibenzoato]dimethanollead(II)]","Acta Crystallographica Section C","2014","70","7","650","653","10.1107/S2053229614012534","","","0.71073","MoKα","","0.0318","0.0277","","","0.0638","0.0665","","","","","","1.053","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019583","10.1176","0.0006","20.6058","0.001","16.058","0.0009","90","","95.234","0.005","90","","3333.8","0.3","233","2","233","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Tetrachlorido-1κCl;2κ^3^Cl-(2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosane-1κ^4^N,N',N'',N''')-μ~2~-oxido-diiron(III)","","- C28 H52 Cl4 Fe2 N4 O -","- C28 H52 Cl4 Fe2 N4 O -","- C112 H208 Cl16 Fe8 N16 O4 -","4","1","BG3174","Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen","Phase-transformation-induced twinning of an iron(III) calix[4]pyrrolidine complex","Acta Crystallographica Section C","2014","70","7","644","649","10.1107/S2053229614012157","","","0.71073","MoKα","","0.0912","0.0523","","","0.0861","0.0951","","","","","","1.017","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019584","10.1319","0.0009","20.4267","0.0018","15.9591","0.0016","88.488","0.008","96.881","0.008","92.679","0.007","3274.8","0.5","113","2","113","2","","","","","","","","6","P -1","-P 1","2","","Tetrachlorido-1κCl;2κ^3^Cl-(7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosane-1κ^4^N,N',N'',N''')-μ~2~-oxido-diiron(III)","","- C28 H52 Cl4 Fe2 N4 O -","- C28 H52 Cl4 Fe2 N4 O -","- C112 H208 Cl16 Fe8 N16 O4 -","4","2","BG3174","Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen","Phase-transformation-induced twinning of an iron(III) calix[4]pyrrolidine complex","Acta Crystallographica Section C","2014","70","7","644","649","10.1107/S2053229614012157","","","0.71073","MoKα","","0.1812","0.0945","","","0.2113","0.2428","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019585","17.771","0.003","19.703","0.003","14.21","0.003","90","","114.097","0.006","90","","4541.9","1.4","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate","","- C44 H52 N8 O16 -","- C44 H52 N8 O16 -","- C176 H208 N32 O64 -","4","0.5","YF3064","Zhang, Zhi-Hui; Wang, Jin-Long; Gao, Ning; He, Ming-Yang","A 16-connected three-dimensional hydrogen-bonding network in tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate","Acta Crystallographica Section C","2014","70","7","668","671","10.1107/S2053229614012947","","","0.71073","MoKα","","0.1445","0.0613","","","0.1143","0.1373","","","","","","1.041","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019586","13.9098","0.0017","10.1293","0.0008","19.485","0.002","90","","100.966","0.01","90","","2695.2","0.5","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Tris(biphenyl-2-yl) borate","","- C36 H27 B O3 -","- C36 H27 B O3 -","- C144 H108 B4 O12 -","4","1","SK3550","Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael","Packing considerations of 10-oxa-9-boraphenanthrene derivatives","Acta Crystallographica Section C","2014","70","7","662","667","10.1107/S205322961401290X","","","0.71073","MoKα","","0.1328","0.0669","","","0.1179","0.1365","","","","","","0.974","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019587","14.7548","0.0011","5.1497","0.0003","24.58","0.002","90","","90","","90","","1867.7","0.2","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","10-oxa-9-boraphenanthren-9-ol","","- C12 H9 B O2 -","- C12 H9 B O2 -","- C96 H72 B8 O16 -","8","2","SK3550","Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael","Packing considerations of 10-oxa-9-boraphenanthrene derivatives","Acta Crystallographica Section C","2014","70","7","662","667","10.1107/S205322961401290X","","","0.71073","MoKα","","0.0592","0.0422","","","0.0933","0.1003","","","","","","0.981","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019588","25.627","0.003","5.1594","0.0004","14.7701","0.0012","90","","106.459","0.007","90","","1872.9","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-oxa-9-boraphenanthren-9-ol","","- C12 H9 B O2 -","- C12 H9 B O2 -","- C96 H72 B8 O16 -","8","2","SK3550","Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael","Packing considerations of 10-oxa-9-boraphenanthrene derivatives","Acta Crystallographica Section C","2014","70","7","662","667","10.1107/S205322961401290X","","","0.71073","MoKα","","0.1038","0.0906","","","0.2152","0.2304","","","","","","1","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019589","20.7814","0.001","10.374","0.0004","32.6452","0.0019","90","","93.427","0.004","90","","7025.3","0.6","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","9-[(Biphenyl-2-yl)oxy]-10-oxa-9-boraphenanthrene","","- C24 H17 B O2 -","- C24 H17 B O2 -","- C384 H272 B16 O32 -","16","4","SK3550","Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael","Packing considerations of 10-oxa-9-boraphenanthrene derivatives","Acta Crystallographica Section C","2014","70","7","662","667","10.1107/S205322961401290X","","","0.71073","MoKα","","0.0782","0.0548","","","0.1309","0.1422","","","","","","0.94","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019590","4.79","0.0008","7.7306","0.0012","24.562","0.004","90","","90","","90","","909.5","0.3","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Poly[(μ~5~-3-carboxybenzene-1,2-dicarboxylato)lead(II)]","","- C9 H4 O6 Pb -","- C9 H4 O6 Pb -","- C36 H16 O24 Pb4 -","4","1","YP3068","Cheng, Shao-Min; Wang, Xian-Fei; Yang, Fang; Chen, Hang; Liu, Wen-Long","Poly[(μ~5~-3-carboxybenzene-1,2-dicarboxylato)lead(II)]: a helical lead(II) coordination polymer","Acta Crystallographica Section C","2014","70","7","693","696","10.1107/S2053229614013667","","","0.71073","MoKα","","0.0354","0.0296","","","0.0526","0.0548","","","","","","0.947","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019591","3.7492","0.0006","10.2864","0.0019","17.238","0.003","90","","90","","90","","664.8","0.2","199","2","199","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-nitro-o-phenylenediamine","4-Nitrobenzene-1,2-diamine","","- C6 H7 N3 O2 -","- C6 H7 N3 O2 -","- C24 H28 N12 O8 -","4","1","SK3544","Geiger, David K.; Parsons, Dylan E.","Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts","Acta Crystallographica Section C","2014","70","7","681","688","10.1107/S2053229614013485","","","0.71073","MoKa","","0.0374","0.0301","","","0.0684","0.0721","","","","","","1.042","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019592","4.4743","0.0011","29.757","0.007","6.1706","0.0015","90","","97.774","0.008","90","","814","0.3","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","4-nitro-o-phenylenediamine hydrochloride","2-Amino-5-nitroanilinium chloride","","- C6 H8 Cl N3 O2 -","- C6 H8 Cl N3 O2 -","- C24 H32 Cl4 N12 O8 -","4","2","SK3544","Geiger, David K.; Parsons, Dylan E.","Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts","Acta Crystallographica Section C","2014","70","7","681","688","10.1107/S2053229614013485","","","0.71073","MoKa","","0.0733","0.0493","","","0.0945","0.1016","","","","","","0.94","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019593","14.352","0.002","20.086","0.003","6.4851","0.0009","90","","90","","90","","1869.5","0.5","200","2","200","2","","","","","","","","5","I b a 2","I 2 -2c","45","4-nitro-o-phenylene diamine hydrobromide monohydrate","2-Amino-4-nitroanilinium bromide monohydrate","","- C6 H10 Br N3 O3 -","- C6 H10 Br N3 O3 -","- C48 H80 Br8 N24 O24 -","8","1","SK3544","Geiger, David K.; Parsons, Dylan E.","Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts","Acta Crystallographica Section C","2014","70","7","681","688","10.1107/S2053229614013485","","","0.71073","MoKa","","0.0416","0.0303","","","0.0671","0.0709","","","","","","0.955","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019594","7.9521","0.0009","32.17","0.003","8.5382","0.001","90","","108.24","0.016","90","","2074.5","0.4","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(E)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one","","- C26 H20 Cl N O3 -","- C26 H20 Cl N O3 -","- C104 H80 Cl4 N4 O12 -","4","1","YF3063","Montoya, Alba; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","(E)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one: a ladder-like structure resulting solely from π‒π stacking interactions","Acta Crystallographica Section C","2014","70","7","677","680","10.1107/S2053229614013588","","","0.71073","MoKα","","0.127","0.0546","","","0.1206","0.1548","","","","","","1.071","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019595","9.7082","0.0002","8.9123","0.0003","8.482","0.0002","90","","90","","90","","733.88","0.03","100","2","100","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","L-Aspartate chloride","L-Aspartic acid hydrochloride","","- C4 H8 Cl N O4 -","- C4 H8 Cl N O4 -","- C16 H32 Cl4 N4 O16 -","4","1","SK3547","Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine","A comparative study of two polymorphs of L-aspartic acid hydrochloride","Acta Crystallographica Section C","2014","70","7","689","692","10.1107/S2053229614013163","","","0.71073","MoKα","","0.0464","0.0368","","","0.0831","0.0903","","","","","","1.044","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019596","5.5888","0.0005","5.6045","0.0006","6.1697","0.0007","114.57","0.01","97.752","0.009","95.72","0.008","171.52","0.04","100","2","100","2","","","","","","","","5","P 1","P 1","1","L-Aspartate chloride","L-Aspartic acid hydrochloride","","- C4 H8 Cl N O4 -","- C4 H8 Cl N O4 -","- C4 H8 Cl N O4 -","1","1","SK3547","Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine","A comparative study of two polymorphs of L-aspartic acid hydrochloride","Acta Crystallographica Section C","2014","70","7","689","692","10.1107/S2053229614013163","","","0.71073","MoKα","","0.022","0.0216","","","0.0537","0.0543","","","","","","1.049","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019597","8.8825","0.0003","10.561","0.0004","12.2541","0.0005","71.724","0.003","80.582","0.004","84.974","0.003","1076.03","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","catena-poly[bis[(2,2'-bipyridine-κ^2^N,N')(1,1,3,3-tetracyano-2-ethoxypropenido-κN)copper(II)]-μ~4~-hexane-1,6-dioato-κ^6^O^1^,O^1'^:O^1^:O^6^,O^6'^:O^6^]","","- C44 H34 Cu2 N12 O6 -","- C44 H34 Cu2 N12 O6 -","- C44 H34 Cu2 N12 O6 -","1","0.5","YF3065","Setifi, Zouaoui; Boutebdja, Mehdi; Setifi, Fatima; Merazig, Hocine; Glidewell, Christopher","Coordination polymer chains built from Cu^II^ and adipate ions linked by hydrogen bonds to form a three-dimensional framework structure","Acta Crystallographica Section C","2014","70","7","702","706","10.1107/S205322961401359X","","","0.71073","MoKα","","0.0455","0.0322","","","0.0753","0.078","","","","","","0.961","","","","has coordinates,has Fobs","249787","2020-10-21","18:00:00",""
"2019598","17.1629","0.0006","16.5904","0.0006","16.1754","0.0006","90","","112.75","0.001","90","","4247.4","0.3","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[[μ-4,4'-(propane-1,3-diyl)dipyridine-κ^2^N:N](μ-3,3'-thiodipropionato-κ^3^O,O':O)cadmium(II)] monohydrate]","","- C19 H24 Cd N2 O5 S -","- C19 H22 Cd N2 O5 S -","- C152 H176 Cd8 N16 O40 S8 -","8","1","QS3036","Hao, Xiao-Min; Chen, Gang; Gu, Chang-Sheng; Liu, Ji-Wei","A three-dimensional cadmium(II) coordination polymer: poly[[[μ-4,4'-(propane-1,3-diyl)dipyridine-κ^2^N:N](μ-3,3'-thiodipropionato-κ^3^O,O':O)cadmium(II)] monohydrate]","Acta Crystallographica Section C","2014","70","7","712","714","10.1107/S2053229614013011","","","0.71073","MoKα","","0.0391","0.034","","","0.1045","0.1093","","","","","","1.039","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019599","6.3512","0.0012","10.405","0.002","12.464","0.002","95.548","0.003","99.348","0.003","100.2","0.003","793.2","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","8-Oxo-5,10,15,20-tetraphenyl-7-oxaporphyrin N^24^-oxide","","- C43 H28 N4 O3 -","- C42.9998 H28 N3.9998 O2.9996 -","- C42.9998 H28 N3.9998 O2.9996 -","1","0.5","GZ3266","Zeller, Matthias; Banerjee, Subhadeep; Brückner, Christian","Oxazolochlorins. 14. 8-Oxo-5,10,15,20-tetraphenyl-7-oxaporphyrin N^24^-oxide","Acta Crystallographica Section C","2014","70","7","707","711","10.1107/S2053229614013953","","","0.71073","MoKα","","0.0817","0.0584","","","0.1325","0.1441","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019600","11.2923","0.0008","29.204","0.003","15.8321","0.0016","90","","90","","90","","5221.1","0.8","147","2","147","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Hexa-tert-butyldisilane","","- C24 H54 Si2 -","- C24 H54 Si2 -","- C192 H432 Si16 -","8","1","","Scholz, Stefan; Lerner, Hans-Wolfram; Bats, Jan W.","A low-temperature modification of hexa-tert-butyldisilane and a new polymorph of 1,1,2,2-tetra-tert-butyl-1,2-diphenyldisilane","Acta Crystallographica Section C","2014","70","7","697","701","10.1107/S2053229614013503","","","0.71073","MoKα","","0.0921","0.0483","","","0.102","0.1157","","","","","","1.046","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019601","9.024","0.0011","17.566","0.002","18.961","0.003","116.476","0.006","95.018","0.007","90.263","0.01","2676.9","0.6","157","2","157","2","","","","","","","","3","P -1","-P 1","2","","1,1,2,2-Tetra-tert-butyl-1,2-diphenyldisilane","","- C28 H46 Si2 -","- C28 H46 Si2 -","- C112 H184 Si8 -","4","2","","Scholz, Stefan; Lerner, Hans-Wolfram; Bats, Jan W.","A low-temperature modification of hexa-tert-butyldisilane and a new polymorph of 1,1,2,2-tetra-tert-butyl-1,2-diphenyldisilane","Acta Crystallographica Section C","2014","70","7","697","701","10.1107/S2053229614013503","","","0.71073","MoKα","","0.1053","0.0498","","","0.1007","0.1157","","","","","","1.005","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019602","11.1541","0.0009","11.671","0.0009","12.2073","0.001","93.545","0.001","106.904","0.001","106.283","0.001","1441.6","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[aqua(μ~2~-phthalato-κ^2^O^1^:O^2^){μ~3~-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetato-κ^4^N^2^,N^3^:O:O'}{μ~2~-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetato-κ^3^N^2^,N^3^:O}dizinc(II)] dihydrate]","","- C28 H26 N6 O11 Zn2 -","- C28 H26 N6 O11 Zn2 -","- C56 H52 N12 O22 Zn4 -","2","1","","Cai, Hua; Xiao, Yan-Ling; Guo, Ying; Li, Jian-Gang","Controllable assembly of a three-dimensional metal‒organic supramolecular framework displaying hydrogen-bonding and π‒π stacking interactions","Acta Crystallographica Section C","2014","70","7","722","725","10.1107/S2053229614014247","","","0.71073","MoKα","","0.0554","0.0367","","","0.0755","0.0833","","","","","","1.017","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019603","8.5761","0.0005","8.9118","0.0006","16.4088","0.0009","96.192","0.005","91.571","0.005","112.971","0.006","1144.6","0.13","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","[2,5-Bis(2,2'-bipyridyl-6-yl)-3,4-diazahexa-2,4-diene]dichloridomanganese(II)","","- C24 H20 Cl2 Mn N6 -","- C24 H20 Cl2 Mn N6 -","- C48 H40 Cl4 Mn2 N12 -","2","1","DT3025","Lu, Zhengliang; Zhao, Yuanchao; Chen, Baolian; Huang, Ximing; Fan, Chunhua","[2,5-Bis(2,2'-bipyridyl-6-yl)-3,4-diazahexa-2,4-diene]dichloridomanganese(II): from a mononuclear compound to a three-dimensional supramolecular framework through C—H···Cl hydrogen bonds and π‒π stacking interactions","Acta Crystallographica Section C","2014","70","7","718","721","10.1107/S2053229614014107","","","0.71073","MoKα","","0.0532","0.0379","","","0.0852","0.0942","","","","","","1.035","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019604","7.519","0.0002","13.2464","0.0003","11.5073","0.0004","90","","104.388","0.001","90","","1110.18","0.05","296","2","296","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","catena-Poly[[pentaaquauranium(IV)]-di-μ-sulfato-κ^4^O:O'] monohydrate]","","- H12 O14 S2 U -","- H12 O14 S2 U -","- H48 O56 S8 U4 -","4","0.5","FA3344","Burns, Alexander D.; Patrick, Brian O.; Lam, Anita E.; Dreisinger, David","The effect of coordinated water on the connectivity of uranium(IV) sulfate x-hydrate: [U(SO~4~)~2~(H~2~O)~5~]·H~2~O and [U(SO~4~)~2~(H~2~O)~6~]·2H~2~O, and a comparison with other known structures","Acta Crystallographica Section C","2014","70","7","726","731","10.1107/S2053229614013801","","","0.71073","MoKα","","0.0108","0.0108","","","0.0284","0.0284","","","","","","1.313","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019605","8.4071","0.0003","11.7144","0.0004","13.2659","0.0004","90","","92.51","0.001","90","","1305.23","0.08","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexaaquabis(sulfato-κ^2^O,O')uranium(IV) dihydrate","","- H16 O16 S2 U -","- H16 O16 S2 U -","- H64 O64 S8 U4 -","4","1","FA3344","Burns, Alexander D.; Patrick, Brian O.; Lam, Anita E.; Dreisinger, David","The effect of coordinated water on the connectivity of uranium(IV) sulfate x-hydrate: [U(SO~4~)~2~(H~2~O)~5~]·H~2~O and [U(SO~4~)~2~(H~2~O)~6~]·2H~2~O, and a comparison with other known structures","Acta Crystallographica Section C","2014","70","7","726","731","10.1107/S2053229614013801","","","0.71073","MoKα","","0.0268","0.0173","","","0.0324","0.0349","","","","","","1.019","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019606","4.608","0.004","26.4","0.02","6.123","0.005","90","","109.044","0.008","90","","704.1","1","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[(μ~5~-thiophene-3,4-dicarboxylato)manganese(II)]","","- C6 H2 Mn O4 S -","- C6 H2 Mn O4 S -","- C24 H8 Mn4 O16 S4 -","4","0.5","FA3345","Wang, Gui-Xia; Shang, Li-Li; Li, Zhao-Hao; Zhao, Bang-Tun","A new two-dimensional manganese(II) coordination polymer based on thiophene-3,4-dicarboxylic acid","Acta Crystallographica Section C","2014","70","7","715","717","10.1107/S205322961401417X","","","0.71073","MoKα","","0.0255","0.0246","","","0.0668","0.0674","","","","","","1.011","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019607","11.4287","0.0018","12.068","0.002","7.5427","0.0013","90","","90","","90","","1040.3","0.3","200","2","200","1","","","","","","","","5","P c a 21","P 2c -2ac","29","ammonium p-arsanilate monohydrate","Ammonium 4-aminophenylarsonate monohydrate","","- C6 H13 As N2 O4 -","- C6 H13 As N2 O4 -","- C24 H52 As4 N8 O16 -","4","1","KY3057","Smith, Graham; Wermuth, Urs D.","The three-dimensional hydrogen-bonded structures in the ammonium and sodium salt hydrates of 4-aminophenylarsonic acid","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614014867","","","0.71073","MoKα","","0.0307","0.0274","","","0.0646","0.0672","","","","","","1.039","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019608","10.4069","0.0013","13.641","0.0017","7.7494","0.0009","90","","90","","90","","1100.1","0.2","200","1","200","1","","","","","","","","6","P c a 21","P 2c -2ac","29","sodium p-arsanilate trihydrate","catena-poly[[(4-aminophenylarsonato-κO)diaquasodium]-μ-aqua]","","- C6 H13 As N Na O6 -","- C6 H13 As N Na O6 -","- C24 H52 As4 N4 Na4 O24 -","4","1","KY3057","Smith, Graham; Wermuth, Urs D.","The three-dimensional hydrogen-bonded structures in the ammonium and sodium salt hydrates of 4-aminophenylarsonic acid","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614014867","","","0.71073","MoKα","","0.0355","0.0325","","","0.0704","0.0726","","","","","","0.995","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019609","5.554","0.002","5.639","0.002","7.973","0.003","90","","105.98","0.05","90","","240.06","0.16","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Zirconium tetrafluoride","","- F4 Zr -","- F4 Zr -","- F16 Zr4 -","4","1","","Laval, Jean-Paul","Crystal chemistry of anion-excess ReO~3~-related phases. III. γ-ZrF~4~, a high-pressure form of zirconium tetrafluoride, and a comparison of MX~4~ structure types","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614014338","","","0.7107","MoKα","","0.027","0.0261","","","0.0705","0.0708","","","","","","1.289","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019610","9.4905","0.0008","9.4969","0.0008","11.4851","0.001","90","","100.306","0.002","90","","1018.45","0.15","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","7018","Bis[(1,2,3,3a,10a,10b-η)-pyrene]vanadium(0)","","- C32 H20 V -","- C32 H20 V -","- C64 H40 V2 -","2","0.5","WQ3068","Kucera, Benjamin E.; Jilek, Robert E.; Brennessel, William W.; Ellis, John E.","Bis(pyrene)metal complexes of vanadium, niobium and titanium: isolable homoleptic pyrene complexes of transition metals","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015290","","","0.71073","MoKα","","0.0578","0.038","","","0.0912","0.1027","","","","","","1.049","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019611","8.5838","0.0012","9.5974","0.0013","12.8876","0.0018","90","","105.554","0.002","90","","1022.8","0.2","123","2","123","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","7057","Bis[(1,2,3,3a,10a,10b-η)-pyrene]niobium(0)","","- C32 H20 Nb -","- C32 H20 Nb -","- C64 H40 Nb2 -","2","0.5","WQ3068","Kucera, Benjamin E.; Jilek, Robert E.; Brennessel, William W.; Ellis, John E.","Bis(pyrene)metal complexes of vanadium, niobium and titanium: isolable homoleptic pyrene complexes of transition metals","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015290","","","0.71073","MoKα","","0.0585","0.0335","","","0.0726","0.085","","","","","","1.071","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019612","10.3934","0.0013","15.682","0.002","11.3559","0.0014","90","","111.084","0.002","90","","1727","0.4","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","7226","catena-Poly[[(18-crown-6)potassium]-μ-[(1,2-η:1,2,3,3a,10a,10b-η)-pyrene]-titanate(I)-μ-[(1,2,3,3a,10a,10b-η:6,7-η)-pyrene]]","","- C44 H44 K O6 Ti -","- C44 H44 K O6 Ti -","- C88 H88 K2 O12 Ti2 -","2","0.5","WQ3068","Kucera, Benjamin E.; Jilek, Robert E.; Brennessel, William W.; Ellis, John E.","Bis(pyrene)metal complexes of vanadium, niobium and titanium: isolable homoleptic pyrene complexes of transition metals","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015290","","","0.71073","MoKα","","0.0663","0.0409","","","0.0989","0.1147","","","","","","1.059","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019613","10.6904","0.0004","13.9661","0.0006","15.2652","0.0006","69.182","0.002","72.346","0.002","80.313","0.002","2025.33","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[bis(μ~2~-benzene-1,4-dicarboxylato){μ~4~-N^1^,N^3^,N^5^-tris[(pyridin-3-yl)methyl]benzene-1,3,5-tricarboxamide}dizinc(II)] 0.22-hydrate]","","- C43 H34 N6 O12 Zn2 -","- C43 H32 N6 O12 Zn2 -","- C86 H64 N12 O24 Zn4 -","2","1","BG3173","Li, Jian-Qiang; Wu, Xiao-Liu; Liu, Shu-Juan; Luo, Ming-Biao","An acylamide metal‒organic framework with an unprecedented four-connecting trinodal topology and amide oxygen coordination","Acta Crystallographica Section C Structural Chemistry","2014","70","8","","","10.1107/S205322961401451X","","","0.71073","MoKα","","0.0476","0.0344","","","0.0891","0.0964","","","","","","1.066","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019614","8.1153","0.0002","9.0404","0.0002","10.0759","0.0002","83.16","0.001","81.994","0.001","77.423","0.001","711.43","0.03","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","catena-Poly[di-μ~3~-acetato-κ^6^O:O:O'-tetra-μ~2~-acetato-κ^4^O:O;κ^4^O:O'-diaquabis(pyridine-κN)trimanganese(II)]","","- C22 H32 Mn3 N2 O14 -","- C22 H32 Mn3 N2 O14 -","- C22 H32 Mn3 N2 O14 -","1","0.5","YP3067","Caballero-Jiménez, Judith; Reyes Ortega, Yasmi; Bernès, Sylvain; Escudero, Roberto","A candidate for a single-chain magnet: [Mn~3~(OAc)~6~(py)~2~(H~2~O)~2~]~n~ (OAc is acetate and py is pyridine)","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015137","","","0.71073","MoKα","","0.0218","0.0196","","","0.0551","0.0565","","","","","","1.06","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019615","3.74","0.008","17.42","0.04","22.18","0.05","90","","90","","90","","1445","6","100","","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzenecarboxamide","","- C14 H12 Cl2 N2 O5 -","- C14 H12 Cl2 N2 O5 -","- C56 H48 Cl8 N8 O20 -","4","1","FA3349","Harriss, Bethany I.; Wilson, Claire; Radosavljevic Evans, Ivana","Niclosamide methanol solvate and niclosamide hydrate: structure, solvent inclusion mode and implications for properties","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015496","","","0.6889","","","0.118","0.0952","","0.1071","0.1029","0.1029","","","","","","1.1948","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019616","7.7509","0.0004","10.8253","0.0001","12.5824","0.0011","77.543","0.016","81.089","0.018","72.256","0.016","977.32","0.14","294","2","294","2","","","","","","","","6","P -1","-P 1","2","","Bis[4-amino-3,5-bis(pyridin-3-yl)-1,2,4-triazole-κN^3^]bis(trithiocyanurato-κ^2^N,S)zinc(II)","","- C30 H28 N18 O2 S6 Zn -","- C30 H28 N18 O2 S6 Zn -","- C30 H28 N18 O2 S6 Zn -","1","0.5","WQ3063","He, Xiao-Xiao; Guo, Ya-Mei","Two Zn^II^ coordination complexes assembled by trithiocyanuric acid and two different N-donor auxiliary ligands","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614014260","","","0.71073","MoKα","","0.042","0.0351","","","0.0857","0.09","","","","","","1.037","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019617","13.3778","0.001","11.3937","0.0009","19.2967","0.0014","90","","96.044","0.001","90","","2924.9","0.4","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-Poly[[[bis(trithiocyanurato-κ^2^N,S)zinc(II)]-μ-4,4'-bipyridine-κ^2^N:N'] 4,4'-bipyridine monosolvate]","","- C26 H20 N10 S6 Zn -","- C26 H20 N10 S6 Zn -","- C104 H80 N40 S24 Zn4 -","4","0.5","WQ3063","He, Xiao-Xiao; Guo, Ya-Mei","Two Zn^II^ coordination complexes assembled by trithiocyanuric acid and two different N-donor auxiliary ligands","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614014260","","","0.71073","MoKα","","0.0463","0.0392","","","0.0987","0.1026","","","","","","1.08","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019618","4.5261","0.0007","7.1356","0.0011","7.8147","0.0011","90","","90","","90","","252.39","0.07","273","2","273","2","","","","","","","","3","I m m 2","I 2 -2","44","","Calcium gold stannide","","- Au Ca Sn -","- Au Ca Sn -","- Au4 Ca4 Sn4 -","4","0.5","FN3175","Lin, Qisheng; Corbett, John D.","The low-temperature form of calcium gold stannide, CaAuSn","Acta Crystallographica Section C","2014","70","8","","","10.1107/S205322961401612X","","","0.71073","MoKα","","0.028","0.0276","","","0.0719","0.072","","","","","","1.173","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019619","8.53937","0.00013","15.0206","0.0002","21.396","0.0003","90","","90","","90","","2744.39","0.07","298","","298","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide","","- C11 H13 N3 O2 S2 -","- C11 H13 N3 O2 S2 -","- C88 H104 N24 O16 S16 -","8","1","FA3347","Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco","Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and ^13^C solid-state NMR","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015356","powder diffraction","","1.54056","CuKα~1~","","0.033","","","","","","","","1.53","","","","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019620","10.3834","0.0004","6.807","0.0003","25.4684","0.001","90","","96.25","","90","","1789.4","0.13","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[diaqua(μ~2~-1H-imidazo[4,5-f][1,10]phenanthroline)di-μ~4~-sulfato-μ~3~-sulfato-dicadmium(II)]","","- C13 H12 Cd2 N4 O10 S2 -","- C13 H12 Cd2 N4 O10 S2 -","- C52 H48 Cd8 N16 O40 S8 -","4","1","EM3069","Hao, Xiao-Min; Chen, Gang; Gu, Chang-Sheng; Liu, Ji-Wei","The two-dimensional coordination polymer poly[diaqua(μ~2~-1H-imidazo[4,5-f][1,10]phenanthroline)-μ~4~-sulfato-μ~3~-sulfato-dicadmium(II)]","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015514","","","0.71073","MoKα","","0.0251","0.0219","","","0.0513","0.053","","","","","","1.019","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019621","13.6666","0.0006","9.6505","0.0005","15.1672","0.0007","90","","95.079","0.005","90","","1992.54","0.16","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pyr-Gpn-NH-NH-Pyr","N-[(1-{2-Oxo-2-[2-(pyrazin-2-ylcarbonyl)hydrazin-1-\ yl]ethyl}cyclohexyl)methyl]pyrazine-2-carboxamide monohydrate","","- C19 H25 N7 O4 -","- C19 H25 N7 O4 -","- C76 H100 N28 O16 -","4","1","","Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor","An unusual conformation of gabapentin (Gpn) in Pyr-Gpn-NH-NH-Pyr stabilized by weak interactions","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015587","","","0.71073","MoKα","","0.1065","0.0491","","","0.0774","0.0979","","","","","","1.013","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019622","13.798","0.0009","20.8958","0.0016","19.2954","0.0015","90","","90","","90","","5563.3","0.7","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Dichloridobis(3,5-diphenyl-1H-pyrazole-κN^2^)cobalt(II) dichloromethane hemisolvate","","- C30.5 H25 Cl3 Co N4 -","- C30.5 H25 Cl3 Co N4 -","- C244 H200 Cl24 Co8 N32 -","8","1","YP3074","Nyamato, George S.; Ojwach, Stephen O.; Akerman, Matthew P.","Packing forces in dichloridobis(3,5-diphenyl-1H-pyrazole-κN^2^)cobalt(II) dichloromethane hemisolvate","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015411","","","0.71073","MoKα","","0.0292","0.0244","","","0.0586","0.0609","","","","","","1.032","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019623","16.9663","0.0013","10.8788","0.0008","4.9606","0.0004","90","","90","","90","","915.59","0.12","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Poly[aqua(μ~4~-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)zinc(II)]","","- C8 H7 N O6 Zn -","- C8 H7 N O6 Zn -","- C32 H28 N4 O24 Zn4 -","4","1","FM3020","Ma, De-Yun; Zheng, Jing; Cao, Jie-Qiong; Lin, Xu-Min; Ling, You-Biao","A three-dimensional zinc-based coordination polymer built from 5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium with a 4-connected sra topology","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016829","","","0.71073","MoKα","","0.0331","0.0287","","","0.0609","0.0641","","","","","","0.999","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019624","12.5508","0.0006","10.1916","0.0005","24.7009","0.001","90","","93.962","0.004","90","","3152","0.3","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane; tetrahydrofuran disolvate","","- C72 H74 B2 O2 P4 -","- C72 H74 B2 O2 P4 -","- C144 H148 B4 O4 P8 -","2","0.5","UK3100","Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael","Polymorphism of 2,5-[(diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016684","","","0.71073","MoKα","","0.0702","0.0498","","","0.1136","0.1223","","","","","","1.021","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019625","12.3097","0.0006","13.3629","0.0004","18.4243","0.0009","90","","93.72","0.004","90","","3024.3","0.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane tetrahydrofuran disolvate","","- C72 H74 B2 O2 P4 -","- C72 H74 B2 O2 P4 -","- C144 H148 B4 O4 P8 -","2","0.5","UK3100","Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael","Polymorphism of 2,5-[(diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016684","","","0.71073","MoKα","","0.0414","0.0356","","","0.0895","0.0929","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019626","22.8933","0.0018","13.4283","0.0006","20.2287","0.0013","90","","109.813","0.005","90","","5850.5","0.7","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane toluene monosolvate","","- C71 H66 B2 P4 -","- C71 H66 B2 P4 -","- C284 H264 B8 P16 -","4","1","UK3100","Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael","Polymorphism of 2,5-[(diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016684","","","0.71073","MoKα","","0.1375","0.0662","","","0.1087","0.1281","","","","","","0.94","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019627","5.7891","0.00015","8.8045","0.0002","10.9688","0.0003","90.638","0.002","95.794","0.002","107.99","0.002","528.5","0.02","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","5-(2-Hydroxyethyl)-2-[(pyridin-2-yl)amino]-1,3-thiazolidin-4-one","","- C10 H11 N3 O2 S -","- C10 H11 N3 O2 S -","- C20 H22 N6 O4 S2 -","2","1","WQ3065","Gzella, Andrzej K.; Kowiel, Marcin; Suseł, Aneta; Wojtyra, Magdalena N.; Lesyk, Roman","Heterocyclic tautomerism: reassignment of two crystal structures of 2-amino-1,3-thiazolidin-4-one derivatives","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015162","","","0.71073","MoKα","","0.0389","0.0357","","","0.0857","0.0879","","","","","","1.133","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019628","3.985","0.0002","5.5113","0.0003","26.8877","0.0014","84.483","0.005","89.67","0.005","86.338","0.005","586.59","0.05","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 4-[(4-oxothiazolidin-2-yl)amino]benzoate","","- C12 H12 N2 O3 S -","- C12 H12 N2 O3 S -","- C24 H24 N4 O6 S2 -","2","1","WQ3065","Gzella, Andrzej K.; Kowiel, Marcin; Suseł, Aneta; Wojtyra, Magdalena N.; Lesyk, Roman","Heterocyclic tautomerism: reassignment of two crystal structures of 2-amino-1,3-thiazolidin-4-one derivatives","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015162","","","0.71073","MoKα","","0.0324","0.0298","","","0.0766","0.0784","","","","","","1.051","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019629","18.0371","0.0004","15.4309","0.0003","14.2604","0.0003","90","","90","","90","","3969.08","0.14","100","2","100.02","","","","","","","","","5","P b c n","-P 2n 2ab","60","","Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C21 H24 Br N O3 -","- C21 H24 Br N O3 -","- C168 H192 Br8 N8 O24 -","8","1","SF3233","Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R.","The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015617","","","0.71073","MoKα","","0.0663","0.0424","","","0.0913","0.101","","","","","","1.042","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019630","17.0813","0.0005","15.4877","0.0005","14.2544","0.0005","90","","90","","90","","3771","0.2","100","2","100.01","","","","","","","","","5","P b c n","-P 2n 2ab","60","","Ethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C21 H24 Br N O3 -","- C21 H24 Br N O3 -","- C168 H192 Br8 N8 O24 -","8","1","SF3233","Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R.","The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015617","","","0.71073","MoKα","","0.0406","0.0318","","","0.0797","0.084","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019631","14.5012","0.0018","18.299","0.002","15.1952","0.0019","90","","107.526","0.0015","90","","3845","0.8","100","2","100.4","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ethyl 4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C21 H24 Br N O3 -","- C21 H24 Br N O3 -","- C168 H192 Br8 N8 O24 -","8","2","SF3233","Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R.","The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614015617","","","0.71073","MoKα","","0.0582","0.036","","","0.0738","0.0811","","","","","","1.021","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019632","10.8536","0.0004","10.8103","0.0004","11.3901","0.0004","90","","92.717","0.002","90","","1334.91","0.08","200","2","200","2","","","","","","","","5","P 1 c 1","P -2yc","7","Flunarizinium nicotinate","4-Bis[(4-fluorophenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-3-carboxylate","","- C32 H31 F2 N3 O2 -","- C32 H31 F2 N3 O2 -","- C64 H62 F4 N6 O4 -","2","1","SK3553","Kavitha, Channappa N.; Yathirajan, Hemmige S.; Kaur, Manpreet; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Three-dimensional hydrogen-bonded framework structures in flunarizinium nicotinate and flunarizinediium bis(4-toluenesulfonate) dihydrate","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016532","","","0.71073","MoKα","","0.0329","0.0304","","","0.0785","0.0807","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019633","10.0546","0.0005","14.8338","0.0006","26.9437","0.0012","90","","106.497","0.003","90","","3853.2","0.3","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Flunarizinediium bis(4-toluenesulfonate) dihydrate","1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-\ yl]piperazine-1,4-diium bis(4-methylbenzenesulfonate) dihydrate","","- C40 H46 F2 N2 O8 S2 -","- C40 H46 F2 N2 O8 S2 -","- C160 H184 F8 N8 O32 S8 -","4","1","SK3553","Kavitha, Channappa N.; Yathirajan, Hemmige S.; Kaur, Manpreet; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Three-dimensional hydrogen-bonded framework structures in flunarizinium nicotinate and flunarizinediium bis(4-toluenesulfonate) dihydrate","Acta Crystallographica Section C","2014","70","8","","","10.1107/S2053229614016532","","","0.71073","MoKα","","0.0844","0.0753","","","0.1952","0.2019","","","","","","1.087","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019634","12.6308","0.0009","3.6509","0.0003","20.0499","0.0015","90","","90","","90","","924.58","0.12","298","2","298","2","","","","","","","","4","P n a 21","P 2c -2n","33","","Poly[(μ~4~-azido)[μ~4~-5-(pyridin-4-yl)tetrazolido]disilver(I)]","","- C6 H4 Ag2 N8 -","- C6 H4 Ag2 N8 -","- C24 H16 Ag8 N32 -","4","1","SK3549","Meng, Gao-Xiang; Feng, Ya-Min; Huang, Xin-Tang","Topological analysis of the three-dimensional coordination polymer poly[(μ~4~-azido)[μ~4~-5-(pyridin-4-yl)tetrazolido]disilver(I)]","Acta Crystallographica Section C","2014","70","8","823","827","10.1107/S2053229614016702","","","0.71073","MoKα","","0.0428","0.0382","","","0.0819","0.0842","","","","","","1.142","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019635","23.049","0.004","17.067","0.003","21.543","0.003","90","","109.779","0.003","90","","7975","2","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","2249","Bis[([2.2.2]cryptand)potassium(I)] tris(2,2'-bipyridine)ferrate(‒I) anthrancene(‒I)","","- C80 H106 Fe K2 N10 O12 -","- C80 H106 Fe K2 N10 O12 -","- C320 H424 Fe4 K8 N40 O48 -","4","0.5","OV3050","Brennessel, William W.; Ellis, John E.","Homoleptic 2,2'-bipyridine metalates(‒I) of iron and cobalt, one cocrystallized with an anthracene radical anion and the other with neutral anthracene","Acta Crystallographica Section C","2014","70","8","828","832","10.1107/S2053229614017070","","","0.71073","MoKα","","0.1135","0.0569","","","0.1039","0.1219","","","","","","1.015","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019636","10.5981","0.0008","14.4323","0.0011","18.4886","0.0015","99.1054","0.0013","90.8279","0.0014","109.243","0.0013","2629.5","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","2225","([2.2.2]Cryptand)potassium(I) bis(2,2'-bipyridine)cobaltate(‒I) anthrancene hemisolvate tetrahydrofuran disolvate","","- C53 H73 Co K N6 O8 -","- C53 H73 Co K N6 O8 -","- C106 H146 Co2 K2 N12 O16 -","2","1","OV3050","Brennessel, William W.; Ellis, John E.","Homoleptic 2,2'-bipyridine metalates(‒I) of iron and cobalt, one cocrystallized with an anthracene radical anion and the other with neutral anthracene","Acta Crystallographica Section C","2014","70","8","828","832","10.1107/S2053229614017070","","","0.71073","MoKα","","0.0433","0.031","","","0.0739","0.0786","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019637","5.3473","0.0011","13.073","0.002","8.408","0.005","90","","103.88","0.03","90","","570.6","0.4","295","2","295","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(S)-6-Oxo-1-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid","","- C11 H13 N O3 S -","- C11 H13 N O3 S -","- C22 H26 N2 O6 S2 -","2","1","CU3059","Vrábel, Viktor; Sivý, Július; Šafář, Peter; Marchalín, Štefan","Electronic structure, novel synthesis, and O—H···O and C—H···O interactions in two 6-oxopiperidine-2-carboxylic acid derivatives","Acta Crystallographica Section C","2014","70","8","817","822","10.1107/S2053229614016301","","","0.71073","MoKα","","0.0271","0.0244","","","0.0575","0.0588","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019638","7.956","0.0004","10.371","0.0005","13.8612","0.0006","90","","90","","90","","1143.71","0.09","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(S)-6-Oxo-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid","","- C11 H13 N O3 S -","- C11 H13 N O3 S -","- C44 H52 N4 O12 S4 -","4","1","CU3059","Vrábel, Viktor; Sivý, Július; Šafář, Peter; Marchalín, Štefan","Electronic structure, novel synthesis, and O—H···O and C—H···O interactions in two 6-oxopiperidine-2-carboxylic acid derivatives","Acta Crystallographica Section C","2014","70","8","817","822","10.1107/S2053229614016301","","","0.71073","MoKα","","0.0337","0.0292","","","0.0735","0.077","","","","","","1.064","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019639","9.9611","0.0013","8.863","0.0011","5.5598","0.0007","90","","106.382","0.0013","90","","470.92","0.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","pyroxene","Sodium manganese vanadate germanate","","- Ge1.9 Mn Na O6 V0.1 -","- Ge1.9 Mn Na O6 V0.1 -","- Ge7.6 Mn4 Na4 O24 V0.4 -","4","0.5","EG3165","Redhammer, Günther J.; Tippelt, Gerold","Pyroxene-type compounds NaM^3+^Ge~2~O~6~, with M = Ga, Mn, Sc and In","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017768","","","0.71073","MoKα","","0.0228","0.0213","","","","0.0581","","","","","","1.123","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019640","10.1705","0.0007","9.1545","0.0007","5.5715","0.0004","90","","107.305","0.0007","90","","495.26","0.06","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","pyroxene","Sodium scandium germanate","","- Ge2 Na O6 Sc -","- Ge2 Na O6 Sc -","- Ge8 Na4 O24 Sc4 -","4","0.5","EG3165","Redhammer, Günther J.; Tippelt, Gerold","Pyroxene-type compounds NaM^3+^Ge~2~O~6~, with M = Ga, Mn, Sc and In","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017768","","","0.71073","MoKα","","0.0146","0.0143","","","","0.0372","","","","","","1.195","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019641","10.2215","0.0007","9.1814","0.0006","5.5931","0.0004","90","","107.133","0.0007","90","","501.61","0.06","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","pyroxene","Sodium indium germanate","","- Ge2 In Na O6 -","- Ge2 In Na O6 -","- Ge8 In4 Na4 O24 -","4","0.5","EG3165","Redhammer, Günther J.; Tippelt, Gerold","Pyroxene-type compounds NaM^3+^Ge~2~O~6~, with M = Ga, Mn, Sc and In","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017768","","","0.71073","MoKα","","0.0122","0.0119","","","","0.0333","","","","","","1.2","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019642","9.9279","0.0009","8.855","0.0008","5.468","0.0006","90","","107.542","0.0011","90","","458.35","0.08","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","pyroxene","Sodium gallium germanate","","- Ga Ge2 Na O6 -","- Ga Ge2 Na O6 -","- Ga4 Ge8 Na4 O24 -","4","0.5","EG3165","Redhammer, Günther J.; Tippelt, Gerold","Pyroxene-type compounds NaM^3+^Ge~2~O~6~, with M = Ga, Mn, Sc and In","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017768","","","0.71073","MoKα","","0.0444","0.0285","","","","0.0561","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019643","9.3905","0.0002","19.108","0.0003","28.0829","0.0005","90","","90","","90","","5039.02","0.16","100","1","100","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Betulonic aldehyde, betulonal","Lup-20(29)-en-28-al-3-one","","- C30 H46 O2 -","- C30 H46 O2 -","- C240 H368 O16 -","8","2","KU3132","Chrobak, Elwira; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Boryczka, Stanisław","Polymorphic forms of lupane triterpenoid betulonic aldehyde (betulonal)","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017379","","","0.71073","MoKα","","0.0417","0.038","","","0.0958","0.0981","","","","","","1.017","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019644","10.3987","0.0002","13.8559","0.0003","17.1632","0.0002","90","","90","","90","","2472.93","0.08","100","1","100","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Betulonic aldehyde, betulonal","Lup-20(29)-en-28-al-3-one","","- C30 H46 O2 -","- C30 H46 O2 -","- C120 H184 O8 -","4","1","KU3132","Chrobak, Elwira; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Boryczka, Stanisław","Polymorphic forms of lupane triterpenoid betulonic aldehyde (betulonal)","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017379","","","0.71073","MoKα","","0.038","0.0358","","","0.0919","0.0938","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019645","31.729","0.002","10.4118","0.0007","10.1697","0.0006","90","","97.7","0.007","90","","3329.3","0.4","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3,5-Bis(4-fluorophenyl)-1-phenyl-1H-pyrazole","","- C21 H14 F2 N2 -","- C21 H14 F2 N2 -","- C168 H112 F16 N16 -","8","1","SK3555","Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher","Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1H-pyrazole and complex hydrogen-bonded sheets in (5RS,6SR)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4H-1,3,4-oxadiazine N,N-dimethylformamide monosolvate","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017707","","","1.54178","CuKα","","0.0722","0.066","","","0.1676","0.1744","","","","","","1.047","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019646","17.5182","0.0007","7.4306","0.0003","17.5595","0.0007","90","","101.252","0.004","90","","2241.8","0.16","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(5RS,6SR)-6-(4-Fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4H-1,3,4-oxadiazine N,N-dimethylformamide monosolvate","","- C25 H23 F2 N3 O4 -","- C25 H23 F2 N3 O4 -","- C100 H92 F8 N12 O16 -","4","1","SK3555","Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher","Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1H-pyrazole and complex hydrogen-bonded sheets in (5RS,6SR)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4H-1,3,4-oxadiazine N,N-dimethylformamide monosolvate","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017707","","","1.54178","CuKα","","0.0525","0.0477","","","0.1372","0.1474","","","","","","1.115","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019647","14.0913","0.0011","14.9503","0.0009","22.6588","0.0015","90","","102.3","0.007","90","","4663.9","0.6","293","","293","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(Acetonitrile-κN)({2-[2-(diphenylphosphanyl)phenoxy]phenyl}diphenylphosphane- κ^2^P,P')[2-(pyridin-4-yl-κN)-1,3-benzoxazole]copper(I) hexafluoridophosphate","","- C50 H39 Cu F6 N3 O2 P3 -","- C50 H39 Cu F6 N3 O2 P3 -","- C200 H156 Cu4 F24 N12 O8 P12 -","4","1","BG3182","Xu, Kaijie; Hong, Mingwei; Zhang, Yicheng; Song, Li; Chai, Wenxiang","A new heteroleptic cuprous complex with strong yellow photoluminescence","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614018014","","","0.71073","MoKα","","0.1084","0.0528","","","0.1265","0.1595","","","","","","1.018","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019648","16.474","0.004","13.189","0.003","15.113","0.004","90","","98.031","0.004","90","","3251.5","1.4","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one","","- C17 H15 N5 O3 -","- C17 H15 N5 O3 -","- C136 H120 N40 O24 -","8","2","YF3066","Alvarez-Thon, Luis; Bustos, Carlos; Molins, Elies; Garland, Maria Teresa; Baggio, Ricardo","On substituted pyrazole derivatives. I. 3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one and 3-methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one","Acta Crystallographica Section C Structural Chemistry","2014","70","9","","","10.1107/S2053229614017173","","","0.71073","MoKα","","0.1224","0.0512","","","0.0944","0.1211","","","","","","1.004","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019649","8.457","0.0004","9.8227","0.0005","11.2448","0.0006","103.327","0.002","107.761","0.002","100.242","0.002","834.03","0.08","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one","","- C18 H15 F3 N4 O -","- C18 H15 F3 N4 O -","- C36 H30 F6 N8 O2 -","2","1","YF3066","Alvarez-Thon, Luis; Bustos, Carlos; Molins, Elies; Garland, Maria Teresa; Baggio, Ricardo","On substituted pyrazole derivatives. I. 3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one and 3-methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one","Acta Crystallographica Section C Structural Chemistry","2014","70","9","","","10.1107/S2053229614017173","","","0.71073","MoKα","","0.079","0.06","","","0.1789","0.2068","","","","","","1.024","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019650","10.316","0.001","19.7793","0.0019","10.6749","0.0011","90","","118.437","0.002","90","","1915.3","0.3","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","catena-Poly[[[di-μ~2~-acetato-1:2κ^2^O:O';3:4κ^2^O:O'-tetrakis[μ~3~-(pyridin-2-yl)methanolato-κ^2^N:O]-1:2:4κ^4^N,O:O:O;2:3:4κ^4^N,O:O:O;1:2:3κ^4^O:O:N,O;1:3:4κ^4^O:O:N,O-tetracopper(II)]-di-μ~2~-diacetamidato-1:4'κ^2^N^1^:N^5^;3:2'κ^2^N^1^:N^5^] acetonitrile monosolvate]","","- C34 H33 Cu4 N11 O8 -","- C34 H33 Cu4 N11 O8 -","- C68 H66 Cu8 N22 O16 -","2","1","BG3179","Lv, Hong-Mei; Wang, Su-Na; Li, Da-Cheng; Dou, Jian-Min","A one-dimensional coordination polymer with a capped [Cu~4~O~4~] cubane core assembled from 2-(hydroxymethyl)pyridine","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614016581","","","0.71073","MoKα","","0.0621","0.0467","","","0.1078","0.116","","","","","","1.05","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019651","10.16","0.14","6.97","0.05","10.77","0.1","90","","114.4","0.4","90","","695","13","180","2","180","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Calcium pyrophosphate monohydrate","","- Ca2 H2 O8 P2 -","- Ca2 H2 O8 P2 -","- Ca8 H8 O32 P8 -","4","1","KU3136","Gras, Pierre; Ratel-Ramond, Nicolas; Teychéné, Sébastien; Rey, Christian; Elkaim, Erik; Biscans, Béatrice; Sarda, Stéphanie; Combes, Christèle","Structure of the calcium pyrophosphate monohydrate phase (Ca~2~P~2~O~7~·H~2~O): towards understanding the dehydration process in calcium pyrophosphate hydrates","Acta Crystallographica Section C","2014","70","9","","","10.1107/S2053229614017446","","","0.71073","MoKα","","0.0812","0.0505","","","","0.1334","","","","","","1.057","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019652","10.002","0.002","9.0293","0.0018","39.251","0.008","90","","95.17","0.03","90","","3530.4","1.2","200","2","200","2","","","","","","","","6","P 1 21 1","P 2yb","4","","[(1R,1'R,2R,2'R)-2,2'-Bis(diphenylphosphanyl)-1,1'-dicyclopentane](η^4^-norbornadiene)rhodium(I) tetrafluoroborate","","- C41 H44 B F4 P2 Rh -","- C41 H44 B F4 P2 Rh -","- C164 H176 B4 F16 P8 Rh4 -","4","2","EG3166","Meißner, Antje; Pribbenow, Cornelia; Drexler, Hans-Joachim; Heller, Detlef","Two precatalysts for application in asymmetric homogeneous hydrogenation","Acta Crystallographica Section C","2014","70","10","941","944","10.1107/S205322961401910X","","","0.71073","MoKα","","0.0781","0.0463","","","0.0951","0.1026","","","","","","0.833","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019653","10.2285","0.0002","13.9823","0.0003","14.5131","0.0004","90","","108.265","0.0012","90","","1971.06","0.08","150","2","150","2","","","","","","","","7","P 1 21 1","P 2yb","4","","[(1R,1'R,2R,2'R)-2,2'-Bis(diphenylphosphanyl)-1,1'-dicyclopentane][η^4^-(Z,Z)-cycloocta-1,5-diene]rhodium(I) tetrafluoroborate dichloromethane monosolvate","","- C43 H50 B Cl2 F4 P2 Rh -","- C43 H50 B Cl2 F4 P2 Rh -","- C86 H100 B2 Cl4 F8 P4 Rh2 -","2","1","EG3166","Meißner, Antje; Pribbenow, Cornelia; Drexler, Hans-Joachim; Heller, Detlef","Two precatalysts for application in asymmetric homogeneous hydrogenation","Acta Crystallographica Section C","2014","70","10","941","944","10.1107/S205322961401910X","","","0.71073","MoKα","","0.0215","0.0201","","","0.0474","0.0481","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019654","8.2704","0.0017","9.927","0.002","11.729","0.002","95.99","0.03","101.66","0.03","97.16","0.03","927.4","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[aqua[μ~4~-2,2'-(diazene-1,2-diyl)dibenzoato]lead(II)] 1,2-bis(pyridin-4-yl)ethylene hemisolvate]","","- C40 H30 N6 O10 Pb2 -","- C40 H30 N6 O10 Pb2 -","- C40 H30 N6 O10 Pb2 -","1","0.5","QS3040","Ma, Fengji; Yu, Caixia; Wang, Huijuan; Zhao, Feng","The three-dimensional coordination polymer poly[[aqua[μ~4~-2,2'-(diazene-1,2-diyl)dibenzoato]lead(II)] 1,2-bis(pyridin-4-yl)ethylene hemisolvate]","Acta Crystallographica Section C","2014","70","10","934","936","10.1107/S2053229614017951","","","0.71073","MoKα","","0.018","0.0168","","","0.0405","0.041","","","","","","1.063","","","","has coordinates,has Fobs","249787","2020-10-21","18:00:00",""
"2019655","3.6848","0.0001","10.0617","0.0002","18.9595","0.0004","90","","94.982","0.001","90","","700.27","0.03","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-amino-1,3,4-thiadiazolium hydrogen oxalate","","- C4 H5 N3 O4 S -","- C4 H5 N3 O4 S -","- C16 H20 N12 O16 S4 -","4","1","FM3021","Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan","Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)","Acta Crystallographica Section C","2014","70","10","927","933","10.1107/S2053229614018269","","","0.71073","MoKα","","0.0257","0.0228","","","0.066","0.0673","","","","","","2.13","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019656","11.9022","0.0003","5.3284","0.0002","14.3267","0.0004","90","","96.375","0.001","90","","902.98","0.05","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Amino-1,3,4-thiadiazole‒succinic acid (1/2)","","- C10 H15 N3 O8 S -","- C6 H9 N3 O4 S -","- C24 H36 N12 O16 S4 -","4","1","FM3021","Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan","Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)","Acta Crystallographica Section C","2014","70","10","927","933","10.1107/S2053229614018269","","","0.71073","MoKα","","0.0349","0.03","","","0.0781","0.081","","","","","","2.23","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019657","7.162","0.0002","10.0096","0.0002","27.8847","0.0007","90","","90","","90","","1999.02","0.09","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-Amino-1,3,4-thiadiazole‒glutaric acid (1/1)","","- C7 H11 N3 O4 S -","- C7 H11 N3 O4 S -","- C56 H88 N24 O32 S8 -","8","1","FM3021","Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan","Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)","Acta Crystallographica Section C","2014","70","10","927","933","10.1107/S2053229614018269","","","0.71073","MoKα","","0.0361","0.0275","","","0.0646","0.0674","","","","","","1.66","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019658","11.179","0.0002","10.2187","0.0002","9.6532","0.0002","90","","98.116","0.001","90","","1091.69","0.04","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-amino-1,3,4-thiadiazole‒adipic acid (1/1)","","- C8 H13 N3 O4 S -","- C8 H13 N3 O4 S -","- C32 H52 N12 O16 S4 -","4","1","FM3021","Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan","Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)","Acta Crystallographica Section C","2014","70","10","927","933","10.1107/S2053229614018269","","","0.71073","MoKα","","0.038","0.0292","","","0.0729","0.0754","","","","","","1.88","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2019659","8.6557","0.0004","14.0058","0.0007","16.4804","0.0011","111.036","0.001","99.971","0.001","97.835","0.001","1793.28","0.17","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","Triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate","","- C40 H30 Cl3 D O6 -","- C40 H30 Cl3 D O6 -","- C80 H60 Cl6 D2 O12 -","2","1","WQ3071","Knežević, Nikola Ž.; Novaković, Sladjana B.; Bogdanović, Goran A.","Monomolecular sheets of propeller-shaped triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate","Acta Crystallographica Section C","2014","70","10","937","940","10.1107/S2053229614019147","","","0.71073","MoKα","","0.0638","0.0451","","","0.1203","0.1304","","","","","","1.054","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019660","15.504","0.005","17.105","0.006","4.4705","0.0013","90","","90","","90","","1185.6","0.7","200","2","200","2","","","","","","","","3","P b a m","-P 2 2ab","55","","Heptacerium docosazinc silicon","","- Ce7 Si1.05 Zn21.95 -","- Ce7 Si1.054 Zn21.946 -","- Ce14 Si2.108 Zn43.892 -","2","0.25","FN3179","Hoos, James; Suen, Nian-Tzu; Bobev, Svilen","Synthesis and crystal structures of RE~7~Zn~21+x~Si~2{‒~x} [RE = Ce, Pr, and Nd; 0.09(1) < x < 0.95(1)]","Acta Crystallographica Section C","2014","70","10","945","948","10.1107/S2053229614019822","","","0.71073","MoKα","","0.03","0.0218","","","0.0321","0.0341","","","","","","1.046","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019661","15.361","0.002","16.984","0.002","4.4555","0.0006","90","","90","","90","","1162.4","0.3","200","2","200","2","","","","","","","","3","P b a m","-P 2 2ab","55","","Heptapraseodymium henicosazinc disilicon","","- Pr7 Si1.91 Zn21.09 -","- Pr7 Si1.914 Zn21.086 -","- Pr14 Si3.828 Zn42.172 -","2","0.25","","Hoos, James; Suen, Nian-Tzu; Bobev, Svilen","Synthesis and crystal structures of RE~7~Zn~21+x~Si~2{‒~x} [RE = Ce, Pr, and Nd; 0.09(1) < x < 0.95(1)]","Acta Crystallographica Section C","2014","70","10","945","948","10.1107/S2053229614019822","","","0.71073","MoKα","","0.0446","0.0275","","","0.0446","0.0495","","","","","","1.078","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019662","15.345","0.002","17.001","0.002","4.433","0.0006","90","","90","","90","","1156.5","0.3","200","2","200","2","","","","","","","","3","P b a m","-P 2 2ab","55","","Heptaneodymium docosazinc silicon","","- Nd7 Si1.47 Zn21.53 -","- Nd7 Si1.472 Zn21.528 -","- Nd14 Si2.944 Zn43.056 -","2","0.25","","Hoos, James; Suen, Nian-Tzu; Bobev, Svilen","Synthesis and crystal structures of RE~7~Zn~21+x~Si~2{‒~x} [RE = Ce, Pr, and Nd; 0.09(1) < x < 0.95(1)]","Acta Crystallographica Section C","2014","70","10","945","948","10.1107/S2053229614019822","","","0.71073","MoKα","","0.0661","0.035","","","0.0504","0.059","","","","","","1.033","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019663","7.4541","0.0015","9.4918","0.0019","9.7287","0.0019","90","","90","","90","","688.3","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Gly-L-Ala","Glycyl-L-alanine","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan","Glycyl-L-alanine: a multi-temperature neutron study","Acta Crystallographica Section C","2014","70","10","949","952","10.1107/S2053229614019809","","","0.8313","","","0.0634","0.0482","","","0.0958","0.1064","","","","","","1.081","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019664","7.4587","0.0007","9.4928","0.0009","9.725","0.0009","90","","90","","90","","688.57","0.11","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Gly-L-Ala","Glycyl-L-alanine","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan","Glycyl-L-alanine: a multi-temperature neutron study","Acta Crystallographica Section C","2014","70","10","949","952","10.1107/S2053229614019809","","","0.8313","","","0.0519","0.0416","","","0.0798","0.0841","","","","","","1.067","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019665","7.4871","0.0016","9.4966","0.0019","9.7078","0.0019","90","","90","","90","","690.2","0.2","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Gly-L-Ala","Glycyl-L-alanine","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan","Glycyl-L-alanine: a multi-temperature neutron study","Acta Crystallographica Section C","2014","70","10","949","952","10.1107/S2053229614019809","","","0.8313","","","0.0591","0.0446","","","0.0754","0.0807","","","","","","1.071","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019666","7.5302","0.0011","9.5115","0.0016","9.6855","0.0014","90","","90","","90","","693.71","0.18","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Gly-L-Ala","Glycyl-L-alanine","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan","Glycyl-L-alanine: a multi-temperature neutron study","Acta Crystallographica Section C","2014","70","10","949","952","10.1107/S2053229614019809","","","0.8313","","","0.0901","0.061","","","0.0913","0.1019","","","","","","1.102","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019667","7.0232","0.0003","21.1563","0.0008","7.9679","0.0003","90","","104.428","0.0004","90","","1146.57","0.08","100","1","100","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Methyl parathion","Dimethyl 4-nitrophenyl phosphorothioate","","- C8 H10 N O5 P S -","- C8 H10 N O5 P S -","- C32 H40 N4 O20 P4 S4 -","4","1","QS3043","Baughman, Russell G.; Hall, Gabriel B.","Two organophosphorus pesticides: methyl parathion and dicapthon","Acta Crystallographica Section C","2014","70","10","975","977","10.1107/S2053229614020233","","","0.71073","MoKα","","0.0263","0.0251","","","0.067","0.0678","","","","","","1.051","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019668","10.9108","0.0014","17.0968","0.0019","6.894","0.0006","90","","101.65","0.05","90","","1259.5","0.3","295","2","295","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","Dicapthon","2-Chloro-4-nitrophenyl dimethyl phosphorothioate","","- C8 H9 Cl N O5 P S -","- C8 H9 Cl N O5 P S -","- C32 H36 Cl4 N4 O20 P4 S4 -","4","1","QS3043","Baughman, Russell G.; Hall, Gabriel B.","Two organophosphorus pesticides: methyl parathion and dicapthon","Acta Crystallographica Section C","2014","70","10","975","977","10.1107/S2053229614020233","","","0.71073","MoKα","","0.0441","0.0347","","","0.0919","0.0981","","","","","","1.038","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019669","7.575","0.005","11.41","0.005","10.106","0.005","90","","90","","90","","873.5","0.8","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Poly[diaqua(μ~2~-benzene-1,2-dicarboxylato-κ^2^O^1^:O^2^)(μ~2~-4,4'-bipyridine-κ^2^N:N')cobalt(II)]","","- C18 H16 Co N2 O6 -","- C18 H12 Co N2 O6 -","- C36 H24 Co2 N4 O12 -","2","0.5","SK3564","Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo","The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H~2~O)~2~]·2H~2~O}~n~ into orthorhombic [Co(pht)(bpy)(H~2~O)~2~]~n~ (pht is phthalate and bpy is 4,4'-bipyridine)","Acta Crystallographica Section C","2014","70","10","978","982","10.1107/S2053229614020427","","","0.71073","MoKα","","0.0979","0.0635","","","0.1484","0.1705","","","","","","1.003","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019670","16.406","0.002","13.8849","0.0017","21.57","0.003","90","","93.458","0.002","90","","4904.6","1.1","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,3,5,7,9,11,13,15-Octaphenylpentacyclo[9.5.1.1^3,9^.1^5,15^.1^7,13^]octasiloxane","","- C48 H40 O12 Si8 -","- C48 H40 O12 Si8 -","- C192 H160 O48 Si32 -","4","0.5","FN3178","Chinnam, Parameswara Rao; Gau, Michael R.; Schwab, Joseph; Zdilla, Michael J.; Wunder, Stephanie L.","The polyoctahedral silsesquioxane (POSS) 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.1^3,9^.1^5,15^.1^7,13^]octasiloxane (octaphenyl-POSS)","Acta Crystallographica Section C","2014","70","10","971","974","10.1107/S2053229614019834","","","0.71073","MoKα","","0.0388","0.0351","","","0.0919","0.0947","","","","","","1.047","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019671","21.8864","0.0009","11.2268","0.0004","24.267","0.0009","90","","90","","90","","5962.7","0.4","200","2","200","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(1RS,2SR,3SR,4RS,5RS)-3,5-Bis(4-fluorophenyl)-2,4-bis(pyridine-2-carbonyl)1-(pyridin-2-yl)cyclohexanol","","- C35 H27 F2 N3 O3 -","- C35 H27 F2 N3 O3 -","- C280 H216 F16 N24 O24 -","8","1","SK3563","Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher","Three closely-related cyclohexanols (C~35~H~27~X~2~N~3~O~3~; X = F, Cl or Br): similar molecular structures but different crystal structures","Acta Crystallographica Section C","2014","70","10","953","959","10.1107/S2053229614019937","","","1.54178","CuKα","","0.0594","0.0458","","","0.1192","0.1305","","","","","","1.029","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019672","16.5446","0.0006","53.4204","0.0017","15.5857","0.0004","90","","90","","90","","13774.9","0.8","200","2","200","2","","","","","","","","5","F d d 2","F 2 -2d","43","","(1RS,2SR,3SR,4RS,5RS)-3,5-Bis(4-chlorophenyl)-2,4-bis(pyridine-2-carbonyl)-1-(pyridin-2-yl)cyclohexanol acetone 0.951-solvate","","- C37.853 H32.706 Cl2 N3 O3.951 -","- C37.853 H32.706 Cl2 N3 O3.951 -","- C605.648 H523.296 Cl32 N48 O63.216 -","16","1","SK3563","Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher","Three closely-related cyclohexanols (C~35~H~27~X~2~N~3~O~3~; X = F, Cl or Br): similar molecular structures but different crystal structures","Acta Crystallographica Section C","2014","70","10","953","959","10.1107/S2053229614019937","","","1.54178","CuKα","","0.0467","0.039","","","0.1046","0.1091","","","","","","0.969","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019673","9.5741","0.0004","10.7061","0.0003","15.9952","0.0006","92.863","0.003","97.443","0.003","103.618","0.003","1574.5","0.1","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","(1RS,2SR,3SR,4RS,5RS)- 3,5-Bis(4-bromophenyl)-2,4-bis(pyridine-2-carbonyl)-1-(pyridin-2-yl)cyclohexanol","","- C35 H27 Br2 N3 O3 -","- C35 H27 Br2 N3 O3 -","- C70 H54 Br4 N6 O6 -","2","1","SK3563","Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher","Three closely-related cyclohexanols (C~35~H~27~X~2~N~3~O~3~; X = F, Cl or Br): similar molecular structures but different crystal structures","Acta Crystallographica Section C","2014","70","10","953","959","10.1107/S2053229614019937","","","1.54178","CuKα","","0.0544","0.0464","","","0.1339","0.1405","","","","","","1.046","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019674","19.479","0.004","6.9971","0.0014","13.235","0.003","90","","132.52","0.03","90","","1329.5","0.8","293","2","293","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","Poly[[(μ~4~-5-aminotetrazolato-\ κ^4^N^1^:N^2^:N^3^:N^4^:)chlorido-μ~3~-\ hydroxido-(μ~3~-isonicotinato-κ^3^N:O:O')dicadmium(II)] 0.14-hydrate]","","- C7 H7.28 Cd2 Cl N6 O3.14 -","- C7 H7 Cd2 Cl N6 O3.142 -","- C28 H28 Cd8 Cl4 N24 O12.568 -","4","0.5","SK3551","Wang, Yao; Guan, Ying-Fang; Liu, Jian-Jun; Huang, Chang-Cang","A pillared framework coordination polymer based on the Cd~3~(μ~3~-OH) unit: poly[[(μ~4~-5-aminotetrazolato-κ^4^N^1^:N^2^:N^3^:N^4^)chlorido-μ~3~-hydroxido-(μ~3~-isonicotinato-κ^3^N:O:O')dicadmium(II)] 0.14-hydrate]","Acta Crystallographica Section C","2014","70","10","983","986","10.1107/S205322961402052X","","","0.71073","MoKα","","0.0184","0.0169","","","0.039","0.0395","","","","","","1.058","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019675","8.4573","0.0017","19.181","0.004","10.936","0.002","90","","103.74","0.03","90","","1723.3","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Tetramethyl 4,4'-(ethane-1,2-diylidene)bis(5-oxo-1-mesityl-4,5-dihydro-1H-pyrrole-2,3-dicarboxylate)","Tetramethyl 4,4'-(ethane-1,2-diylidene)bis[5-oxo-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-pyrrole-2,3-dicarboxylate]","","- C36 H36 N2 O10 -","- C36 H36 N2 O10 -","- C72 H72 N4 O20 -","2","0.5","FN3174","Liu, Qi; Song, Xiu-Qing; Yan, Hong","NMR analysis of a series of 1,2-bis(1-R-5-oxo-2,3-dihydro-1H-pyrrol-4-ylidene)ethanes and X-ray crystal structure analysis of the R = mesityl compound","Acta Crystallographica Section C","2014","70","10","965","970","10.1107/S2053229614020099","","","0.71073","MoKα","","0.092","0.0677","","","0.1779","0.1977","","","","","","1.025","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019676","11.1299","0.001","13.1194","0.0012","23.797","0.002","90","","90","","90","","3474.8","0.5","120","","120","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^O,O']copper(II) p-xylene n-solvate","","- C38 H12 Cu F20 O4 -","- C38 H12 Cu F20 O4 -","- C152 H48 Cu4 F80 O16 -","4","0.5","SK3552","Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka","Three p-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)","Acta Crystallographica Section C","2014","70","10","960","964","10.1107/S2053229614020294","","","0.71073","MoKα","","0.0465","0.0308","","","0.0722","0.0794","","","","","","1.024","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019677","7.5688","0.0004","11.8976","0.0006","12.2578","0.0006","90.7758","0.0005","99.1187","0.0005","105.847","0.0005","1046.57","0.09","120","","120","","","","","","","","","5","P -1","-P 1","2","","Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^O,O']copper(II) p-xylene disolvate","","- C46 H22 Cu F20 O4 -","- C46 H22 Cu F20 O4 -","- C46 H22 Cu F20 O4 -","1","0.5","SK3552","Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka","Three p-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)","Acta Crystallographica Section C","2014","70","10","960","964","10.1107/S2053229614020294","","","0.71073","MoKα","","0.0275","0.0265","","","0.0735","0.0741","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019678","13.8034","0.0016","14.2545","0.0017","14.9313","0.0017","90","","108.061","0.0013","90","","2793.1","0.6","100","","100","","","","","","","","","5","P 1 n 1","P -2yac","7","","Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^O,O']copper(II) p-xylene tetrasolvate","","- C62 H42 Cu F20 O4 -","- C62 H42 Cu F20 O4 -","- C124 H84 Cu2 F40 O8 -","2","1","SK3552","Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka","Three p-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)","Acta Crystallographica Section C","2014","70","10","960","964","10.1107/S2053229614020294","","","0.71073","MoKα","","0.0552","0.0395","","","0.0857","0.0927","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019679","7.6371","0.0002","19.0042","0.0006","5.67758","0.00014","90","","90","","90","","824.03","0.04","100","0.1","100","0.1","","","","","","","","3","P n m a","-P 2ac 2n","62","","9H-carbazole","","- C12 H9 N -","- C12 H9 N -","- C48 H36 N4 -","4","0.5","KY3061","Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzisław; Ejsmont, Krzysztof","Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations","Acta Crystallographica Section C","2014","70","10","987","991","10.1107/S2053229614020634","","","0.71073","MoKα","","0.0385","0.0327","","","0.0898","0.0929","","","","","","1.077","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019680","10.4341","0.0009","5.3101","0.0004","17.2566","0.0014","90","","99.951","0.008","90","","941.74","0.13","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-nitro-9H-carbazole","","- C12 H8 N2 O2 -","- C12 H8 N2 O2 -","- C48 H32 N8 O8 -","4","1","KY3061","Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzisław; Ejsmont, Krzysztof","Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations","Acta Crystallographica Section C","2014","70","10","987","991","10.1107/S2053229614020634","","","0.71073","MoKα","","0.0912","0.0526","","","0.1192","0.1315","","","","","","0.94","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019681","14.7742","0.0007","7.2681","0.0003","17.2792","0.0008","90","","90","","90","","1855.45","0.14","100","0.1","100","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","9-nitro-carbazole","","- C12 H8 N2 O2 -","- C12 H8 N2 O2 -","- C96 H64 N16 O16 -","8","1","KY3061","Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzisław; Ejsmont, Krzysztof","Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations","Acta Crystallographica Section C","2014","70","10","987","991","10.1107/S2053229614020634","","","0.71073","MoKα","","0.0672","0.034","","","0.0743","0.0804","","","","","","0.855","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019682","14.7042","0.0004","14.0074","0.0004","37.95","0.0009","90","","90","","90","","7816.5","0.4","293","2","293","2","","","","","","","","5","I b c a","-I 2b 2c","73","","catena-poly[bis[μ~3~-(2-methylbenzimidazol-1-yl)acetato]cadmium(II)]","","- C20 H18 Cd N4 O4 -","- C20 H18 Cd N4 O4 -","- C320 H288 Cd16 N64 O64 -","16","1","WQ3072","Li, Qiang; Wang, Hui-Ting; Ye, Qiong","One- and two-dimensional Cd^II^ coordination polymers constructed from 2-(2-methyl-1H-benzimidazol-1-yl)acetate ligands","Acta Crystallographica Section C","2014","70","10","992","997","10.1107/S2053229614020853","","","0.71073","MoKα","","0.0388","0.0296","","","0.0649","0.0678","","","","","","1.138","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019683","11.476","0.007","11.641","0.007","14.064","0.013","90","","90.701","0.014","90","","1879","2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","poly[bis[μ~3~-(2-methylbenzimidazol-1-yl)acetato]cadmium(II)]","","- C20 H18 Cd N4 O4 -","- C20 H18 Cd N4 O4 -","- C80 H72 Cd4 N16 O16 -","4","0.5","WQ3072","Li, Qiang; Wang, Hui-Ting; Ye, Qiong","One- and two-dimensional Cd^II^ coordination polymers constructed from 2-(2-methyl-1H-benzimidazol-1-yl)acetate ligands","Acta Crystallographica Section C","2014","70","10","992","997","10.1107/S2053229614020853","","","0.71073","MoKα","","0.0741","0.0662","","","0.1895","0.1953","","","","","","1.229","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019684","8.8477","0.0006","9.7545","0.0006","10.0198","0.0007","79.993","0.002","77.973","0.002","83.658","0.002","830.43","0.1","90","2","90","2","","","","","","","","6","P -1","-P 1","2","","N,N,N',N'-tetraethyl-N''-(4-fluorobenzoyl)phosphoric triamide","","- C15 H25 F N3 O2 P -","- C15 H25 F N3 O2 P -","- C30 H50 F2 N6 O4 P2 -","2","1","UK3104","Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.","Three new phosphoric triamides with a [C(O)NH]P(O)[N(C)(C)]~2~ skeleton: a database analysis of C—N—C and P—N—C bond angles","Acta Crystallographica Section C","2014","70","10","998","1002","10.1107/S2053229614020488","","","0.71073","MoKα","","0.0363","0.0326","","","0.0851","0.0891","","","","","","0.989","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019685","9.6501","0.0012","10.058","0.0013","10.9947","0.0015","75.392","0.003","77.744","0.004","88.084","0.004","1008.9","0.2","90","2","90","2","","","","","","","","6","P -1","-P 1","2","","N-(2,6-difluorobenzoyl)-N',N''-bis(4-methylpiperidin-1-yl)phosphoric triamide","","- C19 H28 F2 N3 O2 P -","- C19 H28 F2 N3 O2 P -","- C38 H56 F4 N6 O4 P2 -","2","1","UK3104","Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.","Three new phosphoric triamides with a [C(O)NH]P(O)[N(C)(C)]~2~ skeleton: a database analysis of C—N—C and P—N—C bond angles","Acta Crystallographica Section C","2014","70","10","998","1002","10.1107/S2053229614020488","","","0.71073","MoKα","","0.0421","0.0335","","","0.0821","0.0869","","","","","","1.026","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019686","10.3245","0.0002","10.5131","0.0002","11.3253","0.0002","67.915","0.001","77.902","0.001","79.978","0.001","1107.61","0.04","90","2","90","2","","","","","","","","6","P -1","-P 1","2","","N,N'-dicyclohexyl-N''-(2-fluorobenzoyl)-N,N'-dimethylphosphoric triamide","","- C21 H33 F N3 O2 P -","- C21 H33 F N3 O2 P -","- C42 H66 F2 N6 O4 P2 -","2","1","UK3104","Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.","Three new phosphoric triamides with a [C(O)NH]P(O)[N(C)(C)]~2~ skeleton: a database analysis of C—N—C and P—N—C bond angles","Acta Crystallographica Section C","2014","70","10","998","1002","10.1107/S2053229614020488","","","1.54178","CuKα","","0.0393","0.0386","","","0.1018","0.1025","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019687","14.2636","0.0006","16.6789","0.0006","6.0084","0.0002","90","","90","","90","","1429.41","0.09","200","2","200","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","(2E)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one","","- C19 H15 N O2 -","- C19 H15 N O2 -","- C76 H60 N4 O8 -","4","1","SK3565","Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","(2E)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one and its cyclocondensation product with guanidine, (4RS)-2-amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate: two types of hydrogen-bonded sheet","Acta Crystallographica Section C","2014","70","11","1011","1016","10.1107/S2053229614021524","","","0.71073","MoKα","","0.0407","0.0354","","","0.0968","0.0998","","","","","","1.078","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019688","17.2244","0.0005","5.9552","0.0002","18.5173","0.0006","90","","112.83","0.001","90","","1750.61","0.1","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(RS)-2-Amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate","","- C20 H20 N4 O2 -","- C20 H20 N4 O2 -","- C80 H80 N16 O8 -","4","1","SK3565","Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","(2E)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one and its cyclocondensation product with guanidine, (4RS)-2-amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate: two types of hydrogen-bonded sheet","Acta Crystallographica Section C","2014","70","11","1011","1016","10.1107/S2053229614021524","","","0.71073","MoKα","","0.0499","0.0408","","","0.1084","0.1161","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019689","5.3891","0.0003","28.3231","0.0013","9.2503","0.0004","90","","95.434","0.003","90","","1405.58","0.12","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","(R)-2(-4-Phenoxyphenylmethyl)thiirane","(R)-2-(4-Phenoxyphenylsulfonylmethyl)thiirane","","- C15 H14 O3 S2 -","- C15 H14 O3 S2 -","- C60 H56 O12 S8 -","4","2","FA3348","Lee, Mijoon; Hesek, Dusan; Noll, Bruce C.; Oliver, Allen G.; Mobashery, Shahriar","Enantiomers of a selective gelatinase inhibitor: (R)- and (S)-2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane","Acta Crystallographica Section C","2014","70","11","1003","1006","10.1107/S2053229614021214","","","1.54178","CuKα","","0.0457","0.0378","","","0.092","0.0966","","","","","","1.066","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019690","5.3887","0.0003","28.3506","0.0012","9.2463","0.0004","90","","95.463","0.003","90","","1406.17","0.12","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","(S)-2-(4-Phenoxyphenylsulfonylmethyl)thiirane","(S)-2-(4-Phenoxyphenylsulfonylmethyl)thiirane","","- C15 H14 O3 S2 -","- C15 H14 O3 S2 -","- C60 H56 O12 S8 -","4","2","FA3348","Lee, Mijoon; Hesek, Dusan; Noll, Bruce C.; Oliver, Allen G.; Mobashery, Shahriar","Enantiomers of a selective gelatinase inhibitor: (R)- and (S)-2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane","Acta Crystallographica Section C","2014","70","11","1003","1006","10.1107/S2053229614021214","","","1.54178","CuKα","","0.0616","0.0536","","","0.1392","0.1427","","","","","","1.022","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019691","12.736","0.003","20.481","0.004","10.038","0.002","90","","90","","90","","2618.4","1","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","1-ethyl-3-methylimidazolium heptabromidopentacupprate(I)","catena-Poly[bis(1-ethyl-3-methylimidazolium) [μ~5~-bromido-tri-μ~3~-bromido-tri-μ~2~-bromido-pentacuprate(I)]]","","- C12 H22 Br7 Cu5 N4 -","- C12 H22 Br7 Cu5 N4 -","- C48 H88 Br28 Cu20 N16 -","4","0.5","BG3188","Karanović, Ljiljana; Poleti, Dejan; Dordević, Tamara","Ionothermal synthesis and crystal structure of a new organic‒inorganic hybrid compound: catena-poly[bis(1-ethyl-3-methylimidazolium) [hepta-μ-bromido-pentacuprate(I)]]","Acta Crystallographica Section C","2014","70","11","1021","1024","10.1107/S205322961402172X","","","0.71073","MoKα","","0.0555","0.0317","","","0.061","0.0691","","","","","","1.018","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019692","4.8046","0.0009","13.072","0.002","15.357","0.003","89.785","0.002","89.66","0.002","86.666","0.002","962.9","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Poly[[(μ-pentafluorobenzoato-κ^2^O:O')(pentafluorobenzoato-κO)(μ-pyrazine-κ^2^N:N')copper(II)]:","","- C18 H4 Cu F10 N2 O4 -","- C18 H4 Cu F10 N2 O4 -","- C36 H8 Cu2 F20 N4 O8 -","2","1","DT3026","Han, Li-Juan; Kong, Ya-Jie","Poly[(μ-pentafluorobenzoato-κ^2^O:O')(pentafluorobenzoato-κO)(μ-pyrazine-κ^2^N:N')copper(II)]: a coordination polymer linked into a three-dimensional network by intermolecular C—H···F—C interactions","Acta Crystallographica Section C","2014","70","11","1017","1020","10.1107/S2053229614021536","","","0.71073","MoKα","","0.0492","0.0343","","","0.0842","0.1001","","","","","","1.086","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019693","4.81","0.0012","13.095","0.003","15.366","0.004","89.784","0.003","89.654","0.003","86.678","0.003","966.2","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Poly[[(μ-pentafluorobenzoato-κ^2^O:O')(pentafluorobenzoato-κO)(μ-pyrazine-κ^2^N:N')copper(II)]:","","- C18 H4 Cu F10 N2 O4 -","- C18 H4 Cu F10 N2 O4 -","- C36 H8 Cu2 F20 N4 O8 -","2","1","DT3026","Han, Li-Juan; Kong, Ya-Jie","Poly[(μ-pentafluorobenzoato-κ^2^O:O')(pentafluorobenzoato-κO)(μ-pyrazine-κ^2^N:N')copper(II)]: a coordination polymer linked into a three-dimensional network by intermolecular C—H···F—C interactions","Acta Crystallographica Section C","2014","70","11","1017","1020","10.1107/S2053229614021536","","","0.71073","MoKα","","0.0413","0.0369","","","0.098","0.1015","","","","","","1.035","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019694","5.335","0.004","18.437","0.014","16.471","0.012","90","","90.488","0.01","90","","1620","2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","poly[di-μ~2~-aqua-{μ~2~-1,4-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-\ κ^2^N^4^:N^4'^}di-μ~3~-terephthalato-\ κ^3^O:O':O''-dicadmium(II)]","","- C16 H16 Cd N3 O5 -","- C16 H16 Cd N3 O5 -","- C64 H64 Cd4 N12 O20 -","4","1","SK3554","Shen, Hong","A three-dimensional Cd^II^ coordination framework: poly[di-μ~2~-aqua-{μ~2~-1,4-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ^2^N^4^:N^4'^}di-μ~3~-terephthalato-κ^3^O:O':O''-dicadmium(II)]","Acta Crystallographica Section C","2014","70","11","1025","1028","10.1107/S2053229614020610","","","0.71073","MoKα","","0.0596","0.0381","","","0.0757","0.0838","","","","","","0.945","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019695","15.429","0.002","11.5947","0.0017","18.36","0.003","90","","101.23","0.003","90","","3221.6","0.8","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[diacetonitrilediaqua[μ~2~-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-κ^4^N^1^,N^6^:N^3^,N^4^]tetra-μ-cyanido-tetracyanidodimanganese(II)molybdate(IV)] dihydrate]","","- C24 H22 Mn2 Mo N16 O4 -","- C24 H22 Mn2 Mo N16 O4 -","- C96 H88 Mn8 Mo4 N64 O16 -","4","0.5","WQ3073","Xu, Xiao-Juan","A three-dimensional cyanide-bridged heterometallic coordination polymer: poly[[diacetonitrilediaqua[μ~2~-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-κ^4^N^1^,N^6^:N^3^,N^4^]tetra-μ-cyanido-tetracyanidodimanganese(II)molybdate(IV)] dihydrate]","Acta Crystallographica Section C","2014","70","11","1029","1032","10.1107/S2053229614020117","","","0.71073","MoKα","","0.0581","0.0525","","","0.1294","0.1306","","","","","","1.114","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019696","8.929","0.002","8.982","0.002","11.777","0.003","99.926","0.003","106.081","0.003","91.596","0.003","891.1","0.4","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^O:O')bis{μ~2~-1,3-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ^2^N^3^:N^3'^}dizinc(II)]","","- C17 H16 Cl N6 O2 Zn -","- C17 H16 Cl N6 O2 Zn -","- C34 H32 Cl2 N12 O4 Zn2 -","2","1","WQ3075","Xu, Xiao-Juan","A one-dimensional Zn^II^ coordination polymer: poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^O:O')bis{μ~2~-1,3-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ^2^N^3^:N^3'^}dizinc(II)]","Acta Crystallographica Section C","2014","70","11","1033","1035","10.1107/S2053229614022177","","","0.71073","MoKα","","0.0959","0.0579","","","0.1287","0.1464","","","","","","0.975","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019697","13.535","0.005","18.982","0.005","19.08","0.005","90","","90.06","0.005","90","","4902","3","123","2","123","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Tricaesium sodium nonagermanide‒ammonia (1/5.3)","","- Cs3.2 Ge9 H15.89 N5.3 Na0.8 -","- Cs3.205 Ge9 N5.295 Na0.795 -","- Cs25.64 Ge72 N42.36 Na6.36 -","8","2","FN3177","Gärtner, Stefanie; Suchentrunk, Christof; Korber, Nikolaus","Coordination preferences of the alkali cations sodium and caesium in the mixed-cationic Zintl ammoniate Cs~3.2~Na~0.8~Ge~9~·5.3NH~3~","Acta Crystallographica Section C","2014","70","11","1036","1039","10.1107/S2053229614021998","","","0.71073","MoKα","","0.0405","0.0365","","","0.0896","0.0914","","","","","","1.005","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2019698","16.6753","0.0007","9.8281","0.0005","22.4931","0.001","90","","90.747","0.002","90","","3686","0.3","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","myo inositol","2,4(6)-Di-O-benzoyl-myo-inositol 1,3,5-orthoformate","","- C21 H18 O8 -","- C21 H18 O8 -","- C168 H144 O64 -","8","2","YF3071","Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S.","Correlation of the solid-state reactivities of racemic 2,4(6)-di-O-benzoyl-myo-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures","Acta Crystallographica Section C","2014","70","11","1040","1045","10.1107/S2053229614021834","","","0.71073","MoKα","","0.0893","0.0555","","","0.1163","0.1329","","","","","","1.046","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019699","10.7434","0.0003","11.4077","0.0004","11.7341","0.0004","82.246","0.002","65.849","0.002","89.549","0.002","1298.44","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","myo inositol cocrystal","Racemic 2,4(6)-di-O-benzoyl-myo-inositol 1,3,5-orthoformate‒4,4'-bipyridine (1/1)","","- C31 H26 N2 O8 -","- C31 H26 N2 O8 -","- C62 H52 N4 O16 -","2","1","YF3071","Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S.","Correlation of the solid-state reactivities of racemic 2,4(6)-di-O-benzoyl-myo-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures","Acta Crystallographica Section C","2014","70","11","1040","1045","10.1107/S2053229614021834","","","0.71073","MoKα","","0.0572","0.0467","","","0.1167","0.1242","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2019700","8.8694","0.0018","17.827","0.004","9.4062","0.0019","90","","107.25","0.03","90","","1420.4","0.6","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[tetramethylphosphonium [μ-chlorido-di-μ-dicyanamido-κ^4^N^1^:N^5^-cadmium(II)]]","","- C8 H12 Cd Cl N6 P -","- C8 H12 Cd Cl N6 P -","- C32 H48 Cd4 Cl4 N24 P4 -","4","1","BG3186","Li, Qiang; Wang, Hui-Ting","A new three-dimensional anionic cadmium(II) dicyanamide network","Acta Crystallographica Section C","2014","70","11","1054","1056","10.1107/S2053229614022360","","","0.71073","MoKα","","0.0393","0.0307","","","0.0692","0.0726","","","","","","1.162","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019701","7.6347","0.0008","12.314","0.0009","8.3675","0.0008","90","","90.855","0.008","90","","786.57","0.13","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","catena-Poly[diaqua(sulfato-κO)copper(II)]-μ~2~-glycine-κ^2^O:O']","","- C2 H9 Cu N O8 S -","- C2 H9 Cu N O8 S -","- C8 H36 Cu4 N4 O32 S4 -","4","1","SK3562","Stoeckli-Evans, Helen; Sereda, Olha; Neels, Antonia; Oguey, Sebastien; Ionescu, Catherine; Jacquier, Yvan","In situ single-crystal to single-crystal (SCSC) transformation of the one-dimensional polymer catena-poly[[diaqua(sulfato)copper(II)]-μ~2~-glycine] into the two-dimensional polymer poly[μ~2~-glycine-μ~4~-sulfato-copper(II)]","Acta Crystallographica Section C","2014","70","11","1057","1063","10.1107/S2053229614021123","","","0.71073","MoKα","","0.0261","0.0227","","","0.0541","0.0549","","","","","","1.13","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019702","4.8131","0.0008","7.787","0.001","7.9262","0.0011","90","","107.729","0.012","90","","282.96","0.07","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","","Poly[(μ~2~-glycine-κ^2^O:O')(μ~4~-sulfato-κ^4^O:O':O'':O'')copper(II)],","","- C2 H5 Cu N O6 S -","- C2 H5 Cu N O6 S -","- C4 H10 Cu2 N2 O12 S2 -","2","1","SK3562","Stoeckli-Evans, Helen; Sereda, Olha; Neels, Antonia; Oguey, Sebastien; Ionescu, Catherine; Jacquier, Yvan","In situ single-crystal to single-crystal (SCSC) transformation of the one-dimensional polymer catena-poly[[diaqua(sulfato)copper(II)]-μ~2~-glycine] into the two-dimensional polymer poly[μ~2~-glycine-μ~4~-sulfato-copper(II)]","Acta Crystallographica Section C","2014","70","11","1057","1063","10.1107/S2053229614021123","","","0.71073","MoKα","","0.0693","0.0559","","","0.1263","0.1317","","","","","","0.975","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019703","5.9191","0.0014","18.164","0.004","16.605","0.004","90","","98.343","0.006","90","","1766.4","0.7","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate","","- C18 H28 O3 -","- C18 H28 O3 -","- C72 H112 O12 -","4","1","WQ3074","Li, Xiang; Wang, Zhi-Gang; Chen, Hou-He; Liu, Sheng-Gao","The antioxidant methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate","Acta Crystallographica Section C","2014","70","11","1050","1053","10.1107/S2053229614021445","","","0.71073","MoKα","","0.0791","0.0543","","","0.1503","0.1644","","","","","","1.066","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019704","12.7399","0.0008","15.6208","0.0009","21.589","0.0013","121.63","0.0016","97.8306","0.0019","116.728","0.0017","2849.5","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","tert-Butyl N-benzyloxycarbonyl-α-aminoisobutyryl-α-aminoisobutyryl-α-aminoisobutyrylglycine 0.075-hydrate","","- C26 H40 N4 O7.075 -","- C26 H40 N4 O7.075 -","- C104 H160 N16 O28.3 -","4","2","KU3140","Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos","The achiral tetrapeptide Z-Aib-Aib-Aib-Gly-OtBu","Acta Crystallographica Section C","2014","70","11","1046","1049","10.1107/S2053229614022165","","","1.54178","CuKα","","0.0404","0.0383","","","0.0952","0.0986","","","","","","1.053","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019705","7.998","0.002","11.085","0.003","11.696","0.002","61.92","0.02","84.921","0.018","79.928","0.019","900.8","0.4","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophen-2-carbonyl)isothiourea","","- C18 H18 N4 O S2 -","- C18 H18 N4 O S2 -","- C36 H36 N8 O2 S4 -","2","1","SK3568","Castro, Edison; Insuasty, Henry; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophene-2-carbonyl)isothiourea: molecular ribbons containing three types of hydrogen-bonded ring","Acta Crystallographica Section C","2014","70","11","1064","1068","10.1107/S205322961402244X","","","0.71073","MoKα","","0.1333","0.0574","","","0.0949","0.1192","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019706","15.285","0.003","5.7077","0.0011","16.907","0.003","90","","98.912","0.005","90","","1457.2","0.5","120","2","120","2","","","","","","","","6","P 1 21 1","P 2yb","4","","catena-Poly[[bis(dimethylformamide-κO)cadmium(II)]-bis(μ-diphenylphosphinato-κ^2^O:O')]","","- C30 H34 Cd N2 O6 P2 -","- C30 H34 Cd N2 O6 P2 -","- C60 H68 Cd2 N4 O12 P4 -","2","1","YP3082","Rood, Jeffrey A.; Boyer, Steven; Oliver, Allen G.","One- and two-dimensional Cd^II^ coordination polymers incorporating organophosphinate ligands","Acta Crystallographica Section C","2014","70","11","1069","1074","10.1107/S2053229614022256","","","0.71073","MoKα","","0.0695","0.0482","","","0.0976","0.1148","","","","","","1.028","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019707","23.695","0.002","12.8861","0.0012","11.1594","0.001","90","","90","","90","","3407.4","0.5","150","2","150","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","Poly[[(μ-4,4'-bipyridine-κ^2^N:N')bis(μ-diphenylphosphinato-κ^2^O:O')cadmium(II)] dimethylformamide monosolvate]","","- C37 H35 Cd N3 O5 P2 -","- C37 H35 Cd N3 O5 P2 -","- C148 H140 Cd4 N12 O20 P8 -","4","1","YP3082","Rood, Jeffrey A.; Boyer, Steven; Oliver, Allen G.","One- and two-dimensional Cd^II^ coordination polymers incorporating organophosphinate ligands","Acta Crystallographica Section C","2014","70","11","1069","1074","10.1107/S2053229614022256","","","0.7749","synchrotron","","0.0442","0.0392","","","0.1007","0.1058","","","","","","1.035","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019708","9.0358","0.0005","9.0395","0.0004","11.4988","0.0007","90","","111.298","0.006","90","","875.07","0.09","294","2","294","2","","","","","","","","3","P 1 21 1","P 2yb","4","Hobartine","(1R)-3-[(1S,5S)-(4,4,8-Trimethylbicyclo[3.3.1]non-7-en-2-yl)methyl]-2,3-dihydro-1H-indole","","- C20 H26 N2 -","- C20 H26 N2 -","- C40 H52 N4 -","2","1","FN3181","Paz Robles, Cristian; Badilla Vidal, Natalia; Suarez, Sebastián; Baggio, Ricardo","Hobartine: a tetracyclic indole alkaloid extracted from Aristotelia chilensis (maqui)","Acta Crystallographica Section C","2014","70","11","1075","1078","10.1107/S205322961402258X","","","0.71073","MoKα","","0.0684","0.0479","","","0.1207","0.1395","","","","","","0.842","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019709","12.664","0.006","30.334","0.015","7.06","0.004","90","","90","","90","","2712","2","296","2","296","2","","","","","","","","4","A b a 2","A 2 -2ab","41","","Poly[aqua[μ~4~-2-(4-carboxylatobenzoyl)benwq3074zoato]cadmium(II)]","","- C15 H10 Cd O6 -","- C15 H10 Cd O6 -","- C120 H80 Cd8 O48 -","8","","LG3147","Chen, Hui-Ru; Zhang, Wen-Wen","A novel two-dimensional Cd^II^ coordination polymer: poly[aqua[μ~4~-2-(4-carboxylatobenzoyl)benzoato]cadmium(II)]","Acta Crystallographica Section C","2014","70","11","1079","1082","10.1107/S2053229614022852","","","0.71073","MoKα","","0.0417","0.0282","","","0.051","0.0547","","","","","","0.993","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019710","16.343","0.003","5.7477","0.0011","16.812","0.003","90","","91.1","0.03","90","","1578.9","0.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[piperazine-1,4-dium [tetra-μ~3~-azido-κ^12^N^1^:N^1^:N^1^-hexa-μ~2~-azido-κ^12^N^1^:N^1^-di-μ~2~-azido-κ^4^N^1^:N^3^-pentacopper(II)] tetrahydrate]","","- C4 H20 Cu5 N38 O4 -","- C4 H20 Cu5 N38 O4 -","- C8 H40 Cu10 N76 O8 -","2","0.5","WQ3076","Liu, Hou-Ting; Lu, Jing","An azide-bridged copper(II) complex: poly[piperazine-1,4-dium [tetra-μ~3~-azido-κ^12^N^1^:N^1^:N^1^-hexa-μ~2~-azido-κ^12^N^1^:N^1^-di-μ~2~-azido-κ^4^N^1^:N^3^-pentacopper(II)] tetrahydrate]","Acta Crystallographica Section C","2014","70","11","1083","1087","10.1107/S2053229614022190","","","0.71073","MoKα","","0.0506","0.0314","","","0.0634","0.0724","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019711","6.6327","0.001","11.4385","0.0014","7.5069","0.0012","90","","108.488","0.012","90","","540.14","0.14","173","2","173","2","","","","","","","","2","C 1 2/m 1","-C 2y","12","","hexabromodisilane","","- Br6 Si2 -","- Br6 Si2 -","- Br12 Si4 -","2","0.25","QS3044","Berger, Matthias; Auner, Norbert; Bolte, Michael","Hexabromo- and hexaiododisilane: small and simple molecules showing completely different crystal structures","Acta Crystallographica Section C","2014","70","11","1088","1091","10.1107/S2053229614022992","","","0.71073","MoKα","","0.1056","0.093","","","0.209","0.2178","","","","","","1.019","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019712","7.1436","0.0009","7.1436","0.0009","22.213","0.003","90","","90","","120","","981.7","0.2","173","2","173","2","","","","","","","","2","R -3 :H","-R 3","148","","hexaiododisilane","","- I6 Si2 -","- I6 Si2 -","- I18 Si6 -","3","0.166667","QS3044","Berger, Matthias; Auner, Norbert; Bolte, Michael","Hexabromo- and hexaiododisilane: small and simple molecules showing completely different crystal structures","Acta Crystallographica Section C","2014","70","11","1088","1091","10.1107/S2053229614022992","","","0.71073","MoKα","","0.051","0.047","","","0.1211","0.1234","","","","","","1.049","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019713","11.8377","0.0014","18.664","0.002","9.8566","0.0011","90","","96.374","0.002","90","","2164.2","0.4","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[μ~2~-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene](μ~3~-5-nitrobenzene-1,3-dicarboxylato)cadmium(II)]","","- C22 H17 Cd N5 O6 -","- C22 H17 Cd N5 O6 -","- C88 H68 Cd4 N20 O24 -","4","1","FG3328","Li, Le; Tao, Jian-Qing","A twofold interpenetrating three-dimensional Cd^II^ coordination framework: poly[[μ~2~-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene](μ~3~-5-nitrobenzene-1,3-dicarboxylato)cadmium(II)]","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614024206","","","0.71073","MoKα","","0.0365","0.0282","","","0.0634","0.0664","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019714","27.53","0.002","5.4713","0.0005","7.9284","0.0007","90","","95.009","0.002","90","","1189.65","0.17","130","0.2","130","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Methoxy-4-[(phenylselanyl)methyl]benzene","","- C14 H14 O Se -","- C14 H14 O Se -","- C56 H56 O4 Se4 -","4","1","LG3148","White, Jonathan Michael; Blanc, Paul","The effects of σ~C{—~Se}‒π hyperconjugation in 1-methoxy- and 1-nitro-4-[(phenylselanyl)methyl]benzene","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022724","","","0.71073","MoKα","","0.0402","0.035","","","0.0852","0.0885","","","","","","1.048","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019715","7.4037","0.0008","14.436","0.0015","10.9253","0.0012","90","","90.706","0.002","90","","1167.6","0.2","130","0.2","130","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Nitro-4-[(phenylselanyl)methyl]benzene","","- C13 H11 N O2 Se -","- C13 H11 N O2 Se -","- C52 H44 N4 O8 Se4 -","4","1","","White, Jonathan Michael; Blanc, Paul","The effects of σ~C{—~Se}‒π hyperconjugation in 1-methoxy- and 1-nitro-4-[(phenylselanyl)methyl]benzene","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022724","","","0.71073","MoKα","","0.0449","0.0413","","","0.104","0.1056","","","","","","1.206","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019716","28.848","0.002","7.6951","0.0006","11.5552","0.0009","90","","90","","90","","2565.1","0.3","296","2","296","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","Poly[diaqua(μ~4~-4,4'-oxydibenzoato)(μ~2~-4,4'-oxydibenzoato)dilead(II)]","","- C14 H10 O6 Pb -","- C14 H10 O6 Pb -","- C112 H80 O48 Pb8 -","8","1","FA3353","Xu, Xiao-Juan","A two-dimensional coordination polymer: poly[diaqua(μ~4~-4,4'-oxydibenzoato)(μ~2~-4,4'-oxydibenzoato)dilead(II)]","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614023754","","","0.71073","MoKα","","0.039","0.0289","","","0.0649","0.0689","","","","","","1.056","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019717","6.6766","0.0004","7.1292","0.0004","16.0995","0.001","78.423","0.005","84.663","0.005","65.46","0.005","682.87","0.08","295","2","295","2","","","","","","","","3","P 1","P 1","1","","","","- C15 H22 O3 -","- C15 H22 O3 -","- C30 H44 O6 -","2","2","SK3569","Paz Robles, Cristian; Mercado, Darío; Suarez, Sebastián; Baggio, Ricardo","Two drimane lactones, valdiviolide and 11-epivaldiviolide, in the form of a 1:1 cocrystal obtained from Drimys winteri extracts","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402395X","","","0.71069","MoKα","","0.068","0.0486","","","0.1155","0.1299","","","","","","1.009","","","","has coordinates,has Fobs","188723","2020-10-21","18:00:00",""
"2019718","9.3916","0.0017","12.398","0.002","11.313","0.002","90","","105.216","0.006","90","","1271.1","0.4","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1H-benzimidazole","","- C16 H12 N2 O2 -","- C16 H12 N2 O2 -","- C64 H48 N8 O8 -","4","1","LG3149","Geiger, David K.; Geiger, H. Cristina; Deck, Jared M.","Structure determination of three furan-substituted benzimidazoles and calculation of π‒π and C—H···π interaction energies","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402405X","","","0.71073","MoKa","","0.0606","0.0434","","","0.0964","0.1037","","","","","","1.076","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019719","4.87","0.0007","18.694","0.003","17.196","0.003","90","","98.05","0.005","90","","1550.1","0.4","200","2","200","2","","","","","","","","5","C 1 c 1","C -2yc","9","","2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1H-benzimidazol-3-ium chloride monohydrate","","- C16 H15 Cl N2 O3 -","- C16 H15 Cl N2 O3 -","- C64 H60 Cl4 N8 O12 -","4","1","LG3149","Geiger, David K.; Geiger, H. Cristina; Deck, Jared M.","Structure determination of three furan-substituted benzimidazoles and calculation of π‒π and C—H···π interaction energies","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402405X","","","0.71073","MoKa","","0.0433","0.0374","","","0.0901","0.0939","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019720","9.1903","0.001","9.619","0.001","9.7443","0.0011","93.132","0.003","101.859","0.003","101.684","0.003","821.38","0.16","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1H-benzimidazol-3-ium bromide","","- C18 H17 Br N2 O2 -","- C18 H17 Br N2 O2 -","- C36 H34 Br2 N4 O4 -","2","1","LG3149","Geiger, David K.; Geiger, H. Cristina; Deck, Jared M.","Structure determination of three furan-substituted benzimidazoles and calculation of π‒π and C—H···π interaction energies","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402405X","","","0.71073","MoKa","","0.0383","0.0276","","","0.0595","0.0631","","","","","","0.959","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019721","10.2772","0.00019","19.336","0.0004","15.9587","0.0003","90","","90","","90","","3171.31","0.11","193","2","193","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene","","- C40 H32 O6 -","- C40 H32 O6 -","- C160 H128 O24 -","4","0.5","KY3065","Yoshiwaka, Sayaka; Sasagawa, Kosuke; Noguchi, Keiichi; Yonezawa, Noriyuki; Okamoto, Akiko","Comparative structural analysis of 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene and its homologues: orientation of the 4-phenoxybenzoyl groups at the 1- and 8-positions of the naphthalene ring","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022967","","","1.54187","CuKα","","0.0396","0.0377","","","0.1036","0.1052","","","","","","1.027","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019722","5.0104","0.0003","13.0418","0.0007","20.861","0.0009","90","","90","","90","","1363.15","0.12","130","2","130","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4-Amino-5-cyclopropyl-7-(2-deoxy-β-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine","","- C14 H18 N4 O3 -","- C14 H18 N4 O3 -","- C56 H72 N16 O12 -","4","1","FN3183","Yang, Haozhe; Budow-Busse, Simone; Eickmeier, Henning; Reuter, Hans; Seela, Frank","7-Cyclopropyl-2'-deoxytubercidin: a carbocyclic side-chain derivative of 7-deaza-2'-deoxyadenosine","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402378X","","","0.71073","MoKα","","0.0467","0.0402","","","0.0938","0.0978","","","","","","1.093","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019723","18.949","0.005","5.685","0.005","24.783","0.005","90","0.005","109.575","0.005","90","0.005","2515","2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate","","- C9 H19 Cl N2 O5 -","- C9 H19 Cl N2 O5 -","- C72 H152 Cl8 N16 O40 -","8","1","FM3027","Traut-Johnstone, Telisha; Kriel, Frederik H.; Hewer, Raymond; Williams, D. Bradley G.","4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate: an unusual example of a dication with different counter-anions","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022232","","","0.71073","MoKα","","0.0299","0.0281","","","0.0785","0.0802","","","","","","1.034","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019724","7.5599","0.0004","13.9247","0.0007","12.2049","0.0005","90","","90","","90","","1284.8","0.11","120","2","120","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","[bis(pyridin-2-yl-κN)amine]tetrachloridoplatinum(IV)","","- C10 H9 Cl4 N3 Pt -","- C10 H9 Cl4 N3 Pt -","- C40 H36 Cl16 N12 Pt4 -","4","0.5","DT3029","Chernyshev, Alexander N.; Kukushkin, Vadim Yu.; Haukka, Matti","Two complexes of Pt^IV^ and Au^III^ with 2,2'-dipyridylamine and 2,2'-dipyridylaminide ligands","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614021548","","","0.71073","MoKα","","0.0316","0.0259","","","0.0534","0.0561","","","","","","1.119","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019725","7.6126","0.0013","8.8933","0.0007","9.5996","0.0008","115.042","0.004","98.263","0.005","105.452","0.006","542.5","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","[bis(pyridin-2-yl-κN)aminido]dichloridogold(III)","","- C10 H8 Au Cl2 N3 -","- C10 H8 Au Cl2 N3 -","- C20 H16 Au2 Cl4 N6 -","2","1","DT3029","Chernyshev, Alexander N.; Kukushkin, Vadim Yu.; Haukka, Matti","Two complexes of Pt^IV^ and Au^III^ with 2,2'-dipyridylamine and 2,2'-dipyridylaminide ligands","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614021548","","","0.71073","MoKα","","0.0253","0.0235","","","0.0593","0.0601","","","","","","1.038","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019726","7.2649","0.0003","10.6796","0.0003","17.4288","0.0005","90","","96.823","0.003","90","","1342.66","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-[(Hydroxyimino)methyl]pyridinium diaquabis[pyridine-2,5-dicarboxylato-κ^2^N,O^2^]zinc(II)","Bis{4-[(hydroxyimino)methyl]pyridinium} diaquabis[pyridine-2,5-dicarboxylato-κ^2^N,O^2^]zincate(II)","","- C26 H24 N6 O12 Zn -","- C26 H24 N6 O12 Zn -","- C52 H48 N12 O24 Zn2 -","2","0.5","DT3027","Coropceanu, Eduard B.; Dreab, Ana; Croitor, Lilia","Two Zn^II^ mononuclear coordination compounds with pyridinedicarboxylate and auxiliary N-(pyridin-4-ylmethylidene)hydroxylamine ligands","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614023109","","","0.71073","MoKα","","0.043","0.034","","","0.0846","0.0906","","","","","","1","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019727","6.7644","0.0002","18.5124","0.0005","15.3595","0.0006","90","","90","","90","","1923.4","0.11","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","Di(4-pyridinealdoxime)[pyridine-2,6-dicarboxylato-k2O2,N,O6]-zinc(II)","(Pyridine-2,6-dicarboxylato-κ^3^O^2^,N,O^6^)bis[N-\ (pyridin-4-ylmethylidene)hydroxylamine-κN^1^]zinc(II)","","- C19 H15 N5 O6 Zn -","- C19 H15 N5 O6 Zn -","- C76 H60 N20 O24 Zn4 -","4","0.5","DT3027","Coropceanu, Eduard B.; Dreab, Ana; Croitor, Lilia","Two Zn^II^ mononuclear coordination compounds with pyridinedicarboxylate and auxiliary N-(pyridin-4-ylmethylidene)hydroxylamine ligands","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614023109","","","0.71073","MoKα","","0.0432","0.032","","","0.0783","0.0834","","","","","","1","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019728","10.6887","0.0005","13.8505","0.0005","17.5554","0.001","90","","93.926","0.004","90","","2592.9","0.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tetrabutylammonium tetrachloridoaluminate benzene hemisolvate","","- C19 H39 Al Cl4 N -","- C19 H39 Al Cl4 N -","- C76 H156 Al4 Cl16 N4 -","4","1","SK3567","Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael","Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic structure emulates a trigonal crystal system","Acta Crystallographica Section C Structural Chemistry","2014","70","12","","","10.1107/S2053229614022621","","","0.71073","MoKα","","0.0627","0.0581","","","0.1577","0.1616","","","","","","1.043","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019729","14.0348","0.001","8.1362","0.0007","12.8892","0.0012","90","","90","","90","","1471.8","0.2","173","2","173","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","Tetraethylammonium tetrachloridoaluminate","","- C8 H20 Al Cl4 N -","- C8 H20 Al Cl4 N -","- C32 H80 Al4 Cl16 N4 -","4","1","SK3567","Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael","Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic structure emulates a trigonal crystal system","Acta Crystallographica Section C Structural Chemistry","2014","70","12","","","10.1107/S2053229614022621","","","0.71073","MoKα","","0.0245","0.0226","","","0.0514","0.0518","","","","","","1.103","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019730","12.88","0.0009","4.0398","0.0003","15.2317","0.0011","90","","111.263","0.007","90","","738.59","0.1","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Chloro-3-nitroaniline","","- C6 H5 Cl N2 O2 -","- C6 H5 Cl N2 O2 -","- C24 H20 Cl4 N8 O8 -","4","1","SK3557","Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří","High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614024632","","","1.5418","CuKα","","0.0598","0.0452","","","0.1014","0.111","","","","","","1.92","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019731","12.726","0.0004","7.9721","0.0002","15.0098","0.0004","90","","110.352","0.003","90","","1427.73","0.07","120","0.14","120","0.1","","","","","","","","5","P 1 n 1","P -2yac","7","","4-Chloro-3-nitroaniline","","- C6 H5 Cl N2 O2 -","- C6 H5 Cl N2 O2 -","- C48 H40 Cl8 N16 O16 -","8","4","SK3557","Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří","High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614024632","","","1.5418","CuKα","","0.0258","0.0241","","","0.0647","0.0657","","","","","","1.94","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019732","12.5219","0.0008","4.2601","0.0003","16.0008","0.0009","90","","111.556","0.006","90","","793.86","0.09","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Iodo-3-nitroaniline","","- C6 H5 I N2 O2 -","- C6 H5 I N2 O2 -","- C24 H20 I4 N8 O8 -","4","1","SK3557","Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří","High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614024632","","","1.5418","CuKα","","0.0626","0.0527","","","0.1146","0.1202","","","","","","2.31","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019733","12.5188","0.0009","8.2955","0.0005","15.9287","0.001","90","","111.141","0.006","90","","1542.86","0.19","120","0.14","120","0.14","","","","","","","","5","P 1 n 1","P -2yac","7","","4-Iodo-3-nitroaniline","","- C6 H5 I N2 O2 -","- C6 H5 I N2 O2 -","- C48 H40 I8 N16 O16 -","8","4","SK3557","Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří","High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614024632","","","0.71069","MoKα","","0.125","0.0477","","","0.0932","0.1181","","","","","","1.32","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019734","9.396","0.004","10.558","0.005","15.129","0.007","95.157","0.008","103.433","0.008","107.007","0.008","1375.7","1.1","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","[5,10-Dibromo-15,20-bis(4-methylphenyl)porphyrinato]palladium(II)","","- C34 H22 Br2 N4 Pd -","- C34 H22 Br2 N4 Pd -","- C68 H44 Br4 N8 Pd2 -","2","1","OV3055","Senge, Mathias O.; Zawadzka, Monika","Structural investigation of 5,10-A~2~B~2~-type porphyrins: palladium(II) and zinc(II) complexes of 5,10-dibromo-15,20-bis(4-methylphenyl)porphyrin","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614023687","","","0.71073","MoKα","","0.0859","0.0631","","","0.1635","0.1802","","","","","","1.057","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019735","10.28","0.003","11.637","0.004","14.052","0.004","110.195","0.002","95.785","0.002","105.564","0.004","1484.6","0.8","108","2","108","2","","","","","","","","6","P -1","-P 1","2","","[5,10-Dibromo-15,20-bis(4-methylphenyl)porphyrinato](methanol)zinc(II)","","- C35 H26 Br2 N4 O Zn -","- C35 H25 Br2 N4 O Zn -","- C70 H50 Br4 N8 O2 Zn2 -","2","1","","Senge, Mathias O.; Zawadzka, Monika","Structural investigation of 5,10-A~2~B~2~-type porphyrins: palladium(II) and zinc(II) complexes of 5,10-dibromo-15,20-bis(4-methylphenyl)porphyrin","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614023687","","","0.71075","MoKα","","0.0605","0.0413","","","0.1015","0.1103","","","","","","1.007","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019736","15.06714","0.00017","8.30759","0.00008","19.5481","0.0002","90","","90","","90","","2446.87","0.04","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","(±)-cis-Ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate","","- C11 H18 N2 O2 S -","- C11 H18 N2 O2 S -","- C88 H144 N16 O16 S8 -","8","2","KY3066","Schwehm, Carolin; Lewis, William; Blake, Alexander J.; Kellam, Barrie; Stocks, Michael J.","Preparation and structural analysis of (±)-cis-ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate and (±)-trans-ethyl 2-oxooctahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402436X","","","1.54184","CuKα","","0.035","0.0343","","","0.0906","0.0912","","","","","","1.07","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019737","8.5204","0.0006","6.4089","0.0004","19.5921","0.0016","90","","96.381","0.008","90","","1063.23","0.13","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H16 N2 O3 -","- C10 H16 N2 O3 -","- C40 H64 N8 O12 -","4","1","","Schwehm, Carolin; Lewis, William; Blake, Alexander J.; Kellam, Barrie; Stocks, Michael J.","Preparation and structural analysis of (±)-cis-ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate and (±)-trans-ethyl 2-oxooctahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate","Acta Crystallographica Section C","2014","70","12","","","10.1107/S205322961402436X","","","1.54184","CuKα","","0.0583","0.0479","","","0.1258","0.1357","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019738","9.0897","0.0007","18.6342","0.0015","12.2598","0.0008","90","","90","","90","","2076.6","0.3","120","2","120","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","N,N',N''-Tricyclohexylphosphorothioic triamide","","- C18 H36 N3 P S -","- C18 H36 N3 P S -","- C72 H144 N12 P4 S4 -","4","0.5","","Pourayoubi, Mehrdad; Abrishami, Mozhgan; Eigner, Václav; Nečas, Marek; Dušek, Michal; Delavar, Mahmoud","Two new thiophosphoramide structures: N,N',N''-tricyclohexylphosphorothioic triamide and O,O'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022608","","","0.71073","MoKα","","0.0723","0.0463","","","0.1134","0.1304","","","","","","1.8","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019739","9.938","0.001","16.3798","0.001","8.4156","0.0006","90","","104.553","0.011","90","","1325.96","0.19","120","0.1","120","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","O,O'-Diethyl (2-phenylhydrazin-1-yl)thiophosphonate","","- C10 H17 N2 O2 P S -","- C10 H17 N2 O2 P S -","- C40 H68 N8 O8 P4 S4 -","4","1","","Pourayoubi, Mehrdad; Abrishami, Mozhgan; Eigner, Václav; Nečas, Marek; Dušek, Michal; Delavar, Mahmoud","Two new thiophosphoramide structures: N,N',N''-tricyclohexylphosphorothioic triamide and O,O'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate","Acta Crystallographica Section C","2014","70","12","","","10.1107/S2053229614022608","","","0.7107","MoKα","","0.0399","0.0337","","","0.1009","0.1063","","","","","","1.78","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019740","16.7649","0.0014","13.474","0.002","21.0984","0.0012","90","","96.671","0.003","90","","4733.7","0.9","291","2","291","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[aquadi-μ-cyanido-κ^4^C:N-hexacyanido-κ^6^C-(dimethylformamide-κO)bis(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^N,N')terbium(III)molybdate(V)] 4.5-hydrate]","","- C86 H100 Mo2 N26 O13 Tb2 -","- C86 H100 Mo2 N26 O13 Tb2 -","- C172 H200 Mo4 N52 O26 Tb4 -","2","0.5","OV3054","Shen, Hong","The synthesis, crystal structure and magnetic properties of a one-dimensional terbium(III)‒octacyanidomolybdate(V) assembly","Acta Crystallographica Section C","2014","70","12","1169","1173","10.1107/S2053229614024085","","","0.71073","MoKα","","0.0675","0.0616","","","0.148","0.1488","","","","","","1.072","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019741","6.0706","0.0012","17.914","0.004","21.75","0.004","90","","93.54","0.03","90","","2360.8","0.8","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[aqua[1,3-bis(pyridine-3-ylmethoxy)benzene-κN]zinc(II)]-μ~2~-benzene-1,4-dicarboxylato-κ^2^O^1^:O^4^]","","- C26 H22 N2 O7 Zn -","- C26 H22 N2 O7 Zn -","- C104 H88 N8 O28 Zn4 -","4","1","YP3085","Yu, Cai-Xia; Ma, Feng-Ji; Liu, Lei-Lei; Liu, Cong","A helical zinc(II) coordination polymer assembled from 1,3-bis[(pyridin-3-yl)methoxy]benzene and benzene-1,4-dicarboxylic acid","Acta Crystallographica Section C","2014","70","12","1178","1180","10.1107/S2053229614025546","","","0.71073","MoKα","","0.0351","0.027","","","0.065","0.0691","","","","","","1.03","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019742","5.9725","0.0001","17.0935","0.0002","22.8179","0.0003","90","","90","","90","","2329.5","0.06","100","1","100","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(S,S)-(Ethane-1,2-diyl)bis[(2-methylphenyl)phenylphosphane]","","- C28 H28 P2 -","- C28 H28 P2 -","- C112 H112 P8 -","4","1","KU3144","Bendzińska-Berus, Wioletta; Kaik-King, Magdalena; King, Gary; Rychlewska, Urszula","An enantiomerically pure P-stereogenic bisphosphine: (S,S)-ethylenebis[(2-methylphenyl)phenylphosphine] (o-tolyl-DiPAMP)","Acta Crystallographica Section C","2014","70","12","1174","1177","10.1107/S205322961402542X","","","1.54178","CuKα","","0.0344","0.0337","","","0.0902","0.0909","","","","","","1.051","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019743","6.335","0.004","13.399","0.005","16.613","0.005","90","","90","","90","","1410.2","1.1","295","2","295","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Dendocarbin A","(1R,5aS,9aS,9bR)-5,5a,6,7,8,9,9a,9b-Octahydro-1-hydroxy-6,6,9a-trimethylnaphtho[1,2-c]furan-3(1H)-one","","- C15 H22 O3 -","- C15 H22 O3 -","- C60 H88 O12 -","4","1","DT3028","Paz Robles, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo","Dendocarbin A: a sesquiterpene lactone from Drimys winteri","Acta Crystallographica Section C","2014","70","11","1007","1010","10.1107/S205322961402155X","","","0.71069","MoKα","","0.1063","0.0554","","","0.1085","0.1327","","","","","","0.985","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2311806","9.4373","0.0004","9.5334","0.0004","10.4848","0.0005","109.352","0.002","110.768","0.002","96.643","0.002","802.59","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Tetrakis(5-amino-3-carboxy-4H-1,2,4-triazol-1-ium) hexachloridocadmate(II) tetrahydrate","","- C12 H28 Cd Cl6 N16 O12 -","- C12 H28 Cd Cl6 N16 O12 -","- C12 H28 Cd Cl6 N16 O12 -","1","0.5","KU3133","Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Roisnel, Thierry","A simple hydrated salt with a complex hydrogen-bonding network: tetrakis(5-amino-3-carboxy-4H-1,2,4-triazol-1-ium) hexachloridocadmate(II) tetrahydrate.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 7","672","676","10.1107/S2053229614012819","","","0.71073","MoKα","","0.0287","0.0262","","","0.0679","0.0694","","","","","","1.05","","","","has coordinates","246123","2020-10-21","18:00:00",""
"2311807","3.9338","0.0005","14.022","0.003","14.126","0.003","90","","90","","90","","779.2","0.3","277","2","277","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1,2-Dimethyl-3-nitrobenzene","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","","Sparkes, Hazel A.; Sage, Henry J.; Yufit, Dmitry S.","In-situ cryocrystallization of 1,2-dimethyl-3-nitrobenzene and 2,4-dimethyl-1-nitrobenzene.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","872","875","10.1107/S2053229614017896","","","0.71073","MoKα","","0.0417","0.0347","","","0.1027","0.1102","","","","","","1.068","","","","has coordinates","246124","2020-10-21","18:00:00",""
"2311808","11.693","0.004","9.738","0.003","7.018","0.001","90","","106.54","0.02","90","","766","0.4","240","2","240","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,4-Dimethyl-1-nitrobenzene","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","","Sparkes, Hazel A.; Sage, Henry J.; Yufit, Dmitry S.","In-situ cryocrystallization of 1,2-dimethyl-3-nitrobenzene and 2,4-dimethyl-1-nitrobenzene.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","872","875","10.1107/S2053229614017896","","","0.71073","MoKα","","0.1588","0.0768","","","0.2049","0.2648","","","","","","1.019","","","","has coordinates","246124","2020-10-21","18:00:00",""
"2311809","7.8354","0.0008","8.7538","0.0005","18.2615","0.0018","90","","101.041","0.008","90","","1229.36","0.19","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","calcium bromide nonahydrate","Calcium bromide nonahydrate","","- Br2 Ca H18 O9 -","- Br2 Ca H18 O9 -","- Br8 Ca4 H72 O36 -","4","1","QS3039","Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang","Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","876","881","10.1107/S2053229614018002","","","0.71073","MoKα","","0.0397","0.0357","","","0.0817","0.0843","","","","","","1.096","","","","has coordinates","246125","2020-10-21","18:00:00",""
"2311810","7.4521","0.0014","8.6127","0.0019","10.725","0.002","86.048","0.017","84.184","0.016","72.427","0.016","652.3","0.2","100","","100","","","","","","","","","4","P -1","-P 1","2","Calcium iodide octahydrate","Calcium iodide octahydrate","","- Ca H16 I2 O8 -","- Ca H16 I2 O8 -","- Ca2 H32 I4 O16 -","2","1","QS3039","Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang","Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","876","881","10.1107/S2053229614018002","","","0.71073","MoKα","","0.037","0.0353","","","0.0945","0.096","","","","","","1.184","","","","has coordinates","246125","2020-10-21","18:00:00",""
"2311811","9.841","0.002","16.53","0.005","14.639","0.005","90","","92.17","0.02","90","","2379.6","1.2","200","1","200","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","calcium iodide heptahydrate","Calccium iodide heptahydrate","","- Ca2 H28 I4 O14 -","- Ca2 H28 I4 O14 -","- Ca8 H112 I16 O56 -","4","1","QS3039","Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang","Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","876","881","10.1107/S2053229614018002","","","0.71073","MoKα","","0.0327","0.0297","","","0.0739","0.0753","","","","","","1.155","","","","has coordinates","280060","2022-12-29","10:53:49",""
"2311812","16.466","0.003","8.2919","0.0011","17.947","0.003","90","","111.045","0.012","90","","2286.9","0.7","153","1","153","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","calcium iodide 6.5 hydrate","Calcium iodide 6.5-hydrate","","- Ca H13 I2 O6.5 -","- Ca H13 I2 O6.5 -","- Ca8 H104 I16 O52 -","8","1","QS3039","Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang","Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","876","881","10.1107/S2053229614018002","","","0.71073","MoKα","","0.0304","0.026","","","0.069","0.0717","","","","","","1.111","","","","has coordinates","246125","2020-10-21","18:00:00",""
"2311813","7.695","0.0008","17.129","0.001","7.8316","0.0008","90","","115.525","0.008","90","","931.51","0.16","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Benzoyl-2-(propan-2-ylidene)hydrazone","","- C10 H12 N2 O -","- C10 H12 N2 O -","- C40 H48 N8 O4 -","4","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0473","0.0345","","","0.0862","0.0893","","","","","","0.939","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311814","9.3086","0.0009","18.283","0.002","8.1543","0.0007","90","","103.328","0.007","90","","1350.4","0.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Benzoyl-2-(1-cyclohexylethylidene)hydrazone","","- C15 H20 N2 O -","- C15 H20 N2 O -","- C60 H80 N8 O4 -","4","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0537","0.0397","","","0.1047","0.1089","","","","","","0.969","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311815","5.5789","0.0005","7.6868","0.0009","33.128","0.003","90","","90.356","0.007","90","","1420.6","0.2","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Benzoyl-2-[1-(naphthalen-2-yl)ethylidene]hydrazone","","- C19 H16 N2 O -","- C19 H16 N2 O -","- C76 H64 N8 O4 -","4","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0564","0.0325","","","0.0759","0.08","","","","","","0.846","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311816","16.0939","0.0015","13.8666","0.0008","16.8556","0.0016","90","","116.661","0.007","90","","3361.7","0.5","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Benzoyl-2-(1-cyclohexylbenzylidene)hydrazone","","- C20 H22 N2 O -","- C20 H22 N2 O -","- C160 H176 N16 O8 -","8","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0488","0.0359","","","0.0948","0.0979","","","","","","1.058","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311817","16.863","0.001","10.1678","0.0008","18.694","0.002","90","","102.079","0.006","90","","3134.3","0.5","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Benzoyl-2-(1-phenylbenzylidene)hydrazone","","- C20 H16 N2 O -","- C20 H16 N2 O -","- C160 H128 N16 O8 -","8","2","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0619","0.0336","","","0.0663","0.0719","","","","","","0.814","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311818","19.432","0.004","8.933","0.0018","19.496","0.004","90","","102.18","0.03","90","","3308.1","1.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-Benzoyl-2-[1-(4-chlorophenyl)benzylidene]hydrazone","","- C20 H15 Cl N2 O -","- C20 H15 Cl N2 O -","- C160 H120 Cl8 N16 O8 -","8","2","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0488","0.0308","","","0.0603","0.0638","","","","","","0.811","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311819","13.382","0.001","8.8183","0.0008","23.275","0.002","90","","90","","90","","2746.6","0.4","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1-Benzoyl-2-(4-hydroxybenzylidene)hydrazone methanol monosolvate","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0597","0.032","","","0.068","0.0731","","","","","","0.803","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311820","11.1869","0.0008","7.9143","0.0006","20.233","0.002","90","","92.967","0.006","90","","1789","0.3","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Benzoyl-2-(1,1-diphenylpropan-2-ylidene)hydrazone","","- C22 H20 N2 O -","- C22 H20 N2 O -","- C88 H80 N8 O4 -","4","1","EG3169","Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst","Structural similarities among eight benzoylhydrazones.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","912","919","10.1107/S2053229614018658","","","0.71073","MoKα","","0.0394","0.0304","","","0.0813","0.083","","","","","","1.1","","","","has coordinates","246126","2020-10-21","18:00:00",""
"2311821","8.3316","0.0003","16.1749","0.0006","18.1333","0.0006","90","","96.677","0.003","90","","2427.12","0.15","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,6-Dibromo-5-(4-tert-butylstyryl)2-(naphthalen-1-yl)thieno[3,2-b]thiophene","","- C28 H22 Br2 S2 -","- C28 H22 Br2 S2 -","- C112 H88 Br8 S8 -","4","1","LG3143","Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc","Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","895","899","10.1107/S2053229614018683","","","0.71073","MoKα","","0.0265","0.0216","","","0.0484","0.0506","","","","","","1.038","","","","has coordinates","246127","2020-10-21","18:00:00",""
"2311822","4.1522","0.0003","13.2861","0.0014","19.6117","0.0018","106.464","0.009","94.945","0.007","93.016","0.007","1030.32","0.17","100.15","","100.15","","","","","","","","","4","P -1","-P 1","2","","3,6-Dibromo-5-(4-methylstyryl)-2-(naphthalen-1-yl)thieno[3,2-b]thiophene","","- C25 H16 Br2 S2 -","- C25 H16 Br2 S2 -","- C50 H32 Br4 S4 -","2","1","LG3143","Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc","Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","895","899","10.1107/S2053229614018683","","","0.71073","MoKα","","0.034","0.0279","","","0.0707","0.0742","","","","","","1.06","","","","has coordinates","246127","2020-10-21","18:00:00",""
"2311823","9.5401","0.0012","10.1575","0.0017","12.1711","0.0016","106.933","0.013","98.599","0.011","92.192","0.013","1111.4","0.3","100.15","","100.15","","","","","","","","","4","P -1","-P 1","2","","3,6-Dibromo-2-(4-tert-butylphenyl)-5-(4-methylstyryl)thieno[3,2-b]thiophene","","- C25 H22 Br2 S2 -","- C25 H22 Br2 S2 -","- C50 H44 Br4 S4 -","2","1","LG3143","Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc","Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","895","899","10.1107/S2053229614018683","","","0.71073","MoKα","","0.0282","0.024","","","0.0602","0.0626","","","","","","1.051","","","","has coordinates","246127","2020-10-21","18:00:00",""
"2311824","5.0039","0.0007","10.7525","0.0012","12.6177","0.0012","108.615","0.01","91.771","0.011","90.167","0.011","643.01","0.14","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Chloro-3-methylphenyl)-2-phenylacetamide","","- C15 H14 Cl N O -","- C15 H14 Cl N O -","- C30 H28 Cl2 N2 O2 -","2","1","SK3561","Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher","Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","889","894","10.1107/S2053229614018713","","","1.54184","CuKα","","0.0796","0.063","","","0.1703","0.1866","","","","","","1.094","","","","has coordinates","246128","2020-10-21","18:00:00",""
"2311825","4.9995","0.0003","10.8392","0.0004","12.7301","0.0007","108.149","0.004","91.968","0.005","90.31","0.004","655.05","0.06","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Bromo-3-methylphenyl)-2-phenylacetamide","","- C15 H14 Br N O -","- C15 H14 Br N O -","- C30 H28 Br2 N2 O2 -","2","1","SK3561","Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher","Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","889","894","10.1107/S2053229614018713","","","1.54184","CuKα","","0.0453","0.0418","","","0.1061","0.1097","","","","","","1.066","","","","has coordinates","246128","2020-10-21","18:00:00",""
"2311826","11.8441","0.0007","4.7288","0.0003","13.0981","0.0007","90","","101.31","0.006","90","","719.36","0.07","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(4-Chloro-3-methylphenyl)-2-(2,4-dichlorophenyl)acetamide","","- C15 H12 Cl3 N O -","- C15 H12 Cl3 N O -","- C30 H24 Cl6 N2 O2 -","2","1","SK3561","Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher","Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","889","894","10.1107/S2053229614018713","","","1.54184","CuKα","","0.069","0.0581","","","0.1433","0.155","","","","","","1.067","","","","has coordinates","246128","2020-10-21","18:00:00",""
"2311827","11.8458","0.0008","4.7282","0.0003","25.0757","0.0015","90","","98.133","0.005","90","","1390.35","0.15","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","N-(4-Bromo-3-methylphenyl)-2-(2-chlorophenyl)acetamide","","- C15 H13 Br Cl N O -","- C15 H13 Br Cl N O -","- C60 H52 Br4 Cl4 N4 O4 -","4","1","SK3561","Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher","Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","889","894","10.1107/S2053229614018713","","","0.71073","MoKα","","0.098","0.0635","","","0.1253","0.1407","","","","","","1.082","","","","has coordinates","246128","2020-10-21","18:00:00",""
"2311828","5.4118","0.0004","11.5632","0.0008","11.743","0.0008","109.462","0.007","94.399","0.006","102.509","0.007","667.51","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidinium chloride monohydrate","","- C10 H13 Cl N4 O3 S -","- C10 H13 Cl N4 O3 S -","- C20 H26 Cl2 N8 O6 S2 -","2","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0326","0.0292","","","0.0766","0.079","","","","","","1.049","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311829","5.6468","0.0002","11.2749","0.0004","11.8363","0.0008","64.254","0.005","79.361","0.006","77.687","0.006","659.53","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium chloride methanol hemisolvate","","- C10.5 H13 Cl N4 O2.5 S -","- C10.5 H13 Cl N4 O2.5 S -","- C21 H26 Cl2 N8 O5 S2 -","2","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.033","0.0305","","","0.0799","0.0815","","","","","","1.04","","","","has coordinates,has disorder","246129","2020-10-21","18:00:00",""
"2311830","11.942","0.0003","5.6295","0.0002","21.0659","0.0006","90","","98.38","0.003","90","","1401.09","0.07","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium bromide monohydrate","","- C10 H13 Br N4 O3 S -","- C10 H11.9 Br N4 O3.001 S -","- C40 H47.6 Br4 N16 O12.004 S4 -","4","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0378","0.0289","","","0.0677","0.0723","","","","","","1.063","","","","has coordinates,has disorder","246129","2020-10-21","18:00:00",""
"2311831","5.7792","0.0004","12.0002","0.0007","12.5214","0.0009","61.964","0.007","87.745","0.005","76.426","0.005","742.51","0.1","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","Bis(2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium) tetraiodide","","- C20 H22 I4 N8 O4 S2 -","- C20 H22 I4 N8 O4 S2 -","- C20 H22 I4 N8 O4 S2 -","1","0.5","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0434","0.0317","","","0.0565","0.0622","","","","","","1.042","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311832","5.8539","0.0001","11.3629","0.0003","21.208","0.0006","90","","90.982","0.002","90","","1410.49","0.06","123","2","123","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium tetrafluoroborate monohydrate","","- C10 H13 B F4 N4 O3 S -","- C10 H13 B F4 N4 O3 S -","- C40 H52 B4 F16 N16 O12 S4 -","4","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0479","0.0371","","","0.0831","0.0888","","","","","","1.034","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311833","5.4705","0.0004","10.1235","0.0007","11.9956","0.0008","86.708","0.006","85.489","0.006","74.394","0.007","637.4","0.08","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium nitrate","","- C10 H11 N5 O5 S -","- C10 H11 N5 O5 S -","- C20 H22 N10 O10 S2 -","2","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0591","0.0451","","","0.1032","0.1095","","","","","","1.037","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311834","5.5269","0.0004","34.979","0.003","8.4395","0.0006","90","","93.102","0.007","90","","1629.2","0.2","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-[(Pyrimidin-2-yl)sulfamoyl]anilinium ethanesulfonate","","- C12 H16 N4 O5 S2 -","- C12 H16 N4 O5 S2 -","- C48 H64 N16 O20 S8 -","4","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.1104","0.0546","","","0.0947","0.1123","","","","","","1.007","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311835","18.5872","0.0005","5.9733","0.0002","18.685","0.0005","90","","104.858","0.003","90","","2005.17","0.11","123","2","123","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-[(Pyrimidin-2-yl)sulfamoyl]anilinium 4-hydroxybenzenesulfonate dihydrate","","- C16 H20 N4 O8 S2 -","- C16 H20 N4 O8 S2 -","- C64 H80 N16 O32 S8 -","4","1","LG3144","Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon","Eight salt forms of sulfadiazine.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","900","907","10.1107/S2053229614018725","","","0.71073","MoKα","","0.0671","0.048","","","0.1026","0.1132","","","","","","1.027","","","","has coordinates","246129","2020-10-21","18:00:00",""
"2311836","7.5805","0.0004","9.7942","0.0005","13.6175","0.0006","97.712","0.002","96.549","0.002","99.416","0.002","978.77","0.08","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","6-(2-Chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole","","- C10 H6 Cl N3 S -","- C10 H6 Cl N3 S -","- C40 H24 Cl4 N12 S4 -","4","2","SK3560","Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","920","926","10.1107/S2053229614018762","","","0.71073","MoKα","","0.0378","0.0324","","","0.0887","0.0941","","","","","","1.034","","","","has coordinates","246130","2020-10-21","18:00:00",""
"2311837","7.5567","0.0003","11.4589","0.0005","24.9006","0.0011","90","","90","","90","","2156.18","0.16","200","2","200","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","6-(2-Chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole","","- C11 H8 Cl N3 S -","- C11 H8 Cl N3 S -","- C88 H64 Cl8 N24 S8 -","8","1","SK3560","Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","920","926","10.1107/S2053229614018762","","","0.71073","MoKα","","0.0364","0.0315","","","0.0814","0.0859","","","","","","1.056","","","","has coordinates","246130","2020-10-21","18:00:00",""
"2311838","5.5186","0.0002","7.5194","0.0003","12.8406","0.0005","102.027","0.002","91.293","0.002","98.43","0.002","514.74","0.03","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","6-(3,4-Dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole","","- C10 H5 Cl2 N3 S -","- C10 H5 Cl2 N3 S -","- C20 H10 Cl4 N6 S2 -","2","1","SK3560","Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","920","926","10.1107/S2053229614018762","","","0.71073","MoKα","","0.0305","0.0271","","","0.0667","0.071","","","","","","1.116","","","","has coordinates","246130","2020-10-21","18:00:00",""
"2311839","8.6766","0.0003","11.7888","0.0004","12.5227","0.0004","103.039","0.002","95.189","0.002","110.365","0.002","1149.69","0.07","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","6-(4-Fluoro-3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole","","- C12 H10 F N3 O S -","- C12 H10 F N3 O S -","- C48 H40 F4 N12 O4 S4 -","4","2","SK3560","Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher","Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","920","926","10.1107/S2053229614018762","","","0.71073","MoKα","","0.0447","0.0356","","","0.0965","0.1049","","","","","","1.046","","","","has coordinates","246130","2020-10-21","18:00:00",""
"2311840","7.4999","0.0004","8.8965","0.0005","11.2806","0.0009","83.338","0.006","73.354","0.005","86.406","0.006","715.92","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","2-Ethylsulfanyl-7-(furan-2-yl)-4-(thiophen-2-yl)pyrazolo[1,5-a][1,3,5]triazine","","- C15 H12 N4 O S2 -","- C15 H12 N4 O S2 -","- C30 H24 N8 O2 S4 -","2","1","SK3556","Insuasty, Henry; Insuasty, Braulio; Castro, Edison; Cobo, Justo; Glidewell, Christopher","2-Ethylsulfanyl-7-(furan-2-yl)-4-(thiophen-2-yl)pyrazolo[1,5-a][1,3,5]triazine: π-stacked chains of hydrogen-bonded R2(2)(10) dimers.","Acta crystallographica. Section C, Structural chemistry","2014","70","Pt 9","908","911","10.1107/S2053229614018877","","","0.71073","MoKα","","0.111","0.0546","","","0.119","0.1494","","","","","","1.03","","","","has coordinates,has disorder","246131","2020-10-21","18:00:00",""