# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T06:55:18+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section C') AND volume = 75 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
"2021404","9.1561","0.0003","12.766","0.0005","15.1022","0.0005","83.03","0.003","75.313","0.003","83.972","0.003","1689.87","0.11","120.01","0.1","120.01","0.1","","","","","","","","5","P -1","-P 1","2","Piroxicam‒succinic acid‒acetonitrile (4/1/2)","4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-\ carboxamide 1,1-dioxide‒succinic acid‒acetonitrile (4/1/2)","","- C68 H64 N14 O20 S4 -","- C68 H64 N14 O20 S4 -","- C68 H64 N14 O20 S4 -","1","0.5","KU3231","Liu, Xiaojiao; Michalchuk, Adam A. L.; Pulham, Colin R.; Boldyreva, Elena V.","An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules","Acta Crystallographica Section C","2019","75","1","29","37","10.1107/S2053229618016911","","x-ray","0.71073","MoKα","","0.0618","0.0427","","","0.105","0.1107","","","","","","1.055","","","","has coordinates,has Fobs","213458","2020-10-21","18:00:00",""
"2021405","7.6779","0.0009","8.4177","0.0009","14.3934","0.001","79.528","0.008","74.65","0.008","72.82","0.01","851.61","0.16","120.01","0.1","120.01","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C34 H32 N6 O12 S2 -","- C34 H32 N6 O12 S2 -","- C34 H32 N6 O12 S2 -","1","0.5","","Liu, Xiaojiao; Michalchuk, Adam A. L.; Pulham, Colin R.; Boldyreva, Elena V.","An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules","Acta Crystallographica Section C","2019","75","1","29","37","10.1107/S2053229618016911","","x-ray","1.54184","CuKα","","0.0618","0.0548","","","0.1437","0.1538","","","","","","1.023","","","","has coordinates","213458","2020-10-21","18:00:00",""
"2021406","19.0698","0.0003","24.1017","0.0005","31.0577","0.0004","90","","90","","90","","14274.6","0.4","100","2","100","2","","","","","","","","3","C 2 2 21","C 2c 2","20","beta-cyclodextrin‒chlorogenic acid","β-Cyclodextrin‒chlorogenic acid‒water (2/2/17)","","- C116 H192.8 O105 -","- C116 H192.8 O105 -","- C464 H771.2 O420 -","4","0.5","UK3164","Aree, Thammarat","Inclusion complex of β-cyclodextrin with coffee chlorogenic acid: new insights from a combined crystallographic and theoretical study","Acta Crystallographica Section C","2019","75","1","15","21","10.1107/S2053229618016741","","","0.71073","MoKα","","0.1279","0.0693","","","0.1615","0.1956","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","213461","2020-10-21","18:00:00",""
"2021407","11.099","0.009","12.917","0.011","26.55","0.02","90","","90","","90","","3806","5","293","2","293","2","","","","","","","","5","P c a a","-P 2ac 2c","54","","Poly[[diaqua[μ-2,7-bis(1<i>H</i>-imidazol-1-yl)fluorene-κ^2^<i>N</i>^3^:<i>N</i>^3'^][μ-5,5'-methylenebis(3-carboxy-2,4,6-trimethylbenzoato)-κ^2^<i>O</i>^1^:<i>O</i>^1'^]zinc(II)] hemihydrate]","","- C42 H39 N4 O10.5 Zn -","- C42 H39.5 N4 O10.25 Zn -","- C168 H158 N16 O41 Zn4 -","4","0.5","SK3713","Chen, Zhen; Sun, Yanwen; Liu, Zi-an; Wang, Ning; Yang, Xue; You, Xiaomeng; Wang, Xiaozhong","A three-dimensional Zn^II^ coordination network based on 5,5'-methylenebis(2,4,6-trimethylisophthalic acid) and 2,7-bis(1<i>H</i>-imidazol-1-yl)fluorene: synthesis, structure and luminescence properties","Acta Crystallographica Section C","2019","75","1","8","14","10.1107/S2053229618016285","","","0.71073","MoKα","","0.0766","0.0461","","","0.1206","0.1386","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","213462","2020-10-21","18:00:00",""
"2021408","16.357","0.013","3.712","0.003","22.723","0.019","90","","101.72","0.03","90","","1350.9","1.9","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-Aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4(3<i>H</i>)-one monohydrate","","- C5 H7 N5 O2 -","- C5 H7 N5 O2 -","- C40 H56 N40 O16 -","8","1","YF3153","Laos, Roberto; Lampropoulos, Christos; Benner, Steven A.","The surprising pairing of 2-aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4-one, a component of an expanded DNA alphabet","Acta Crystallographica Section C","2019","75","1","22","28","10.1107/S2053229618016923","","","0.71073","MoKα","","0.0824","0.0595","","","0.1548","0.1663","","","","","","1.155","","","","has coordinates,has disorder,has Fobs","213463","2020-10-21","18:00:00",""
"2021409","5.6126","0.0003","10.0683","0.0004","27.2349","0.0012","90","","90.095","0.002","90","","1539.02","0.12","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide","","- C19 H16 N4 O -","- C19 H16 N4 O -","- C76 H64 N16 O4 -","4","1","SK3714","Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise","Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions","Acta Crystallographica Section C","2019","75","1","1","7","10.1107/S2053229618016467","","","0.71073","MoKα","","0.0617","0.0479","","","0.1216","0.1298","","","","","","1.021","","","","has coordinates,has Fobs","213465","2020-10-21","18:00:00",""
"2021410","9.4452","0.0019","9.5489","0.0019","21.039","0.004","90","","95.26","0.03","90","","1889.5","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-[Phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium chloride dihydrate","","- C19 H21 Cl N4 O3 -","- C19 H21 Cl N4 O3 -","- C76 H84 Cl4 N16 O12 -","4","1","SK3714","Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise","Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions","Acta Crystallographica Section C","2019","75","1","1","7","10.1107/S2053229618016467","","","0.71073","MoKα","","0.0508","0.0406","","","0.1074","0.113","","","","","","1.035","","","","has coordinates,has Fobs","213465","2020-10-21","18:00:00",""
"2021411","9.5556","0.0004","9.305","0.0004","22.2715","0.001","90","","96.048","0.002","90","","1969.25","0.15","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-[Phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium nitrate dihydrate","","- C19 H21 N5 O6 -","- C19 H21 N5 O6 -","- C76 H84 N20 O24 -","4","1","SK3714","Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise","Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions","Acta Crystallographica Section C","2019","75","1","1","7","10.1107/S2053229618016467","","","0.71073","MoKα","","0.1052","0.0575","","","0.1213","0.1395","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","213465","2020-10-21","18:00:00",""
"2021412","13.0053","0.0004","7.7965","0.0002","20.8703","0.0007","90","","107.887","0.001","90","","2013.87","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[Phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium thiocyanate 2.5-hydrate","","- C20 H22 N5 O3.5 S -","- C20 H22 N5 O3.5 S -","- C80 H88 N20 O14 S4 -","4","1","SK3714","Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise","Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions","Acta Crystallographica Section C","2019","75","1","1","7","10.1107/S2053229618016467","","","0.71073","MoKα","","0.0743","0.0493","","","0.1179","0.1309","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","213465","2020-10-21","18:00:00",""
"2021415","12.3448","0.0014","9.9435","0.0013","16.9904","0.0019","90","","90","","90","","2085.6","0.4","100","2","99.98","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Propylenediaminium ethylenedinitramine","Propane-1,3-diaminium (ethane-1,2-diyl)bis(nitroazanide)","","- C5 H16 N6 O4 -","- C5 H16 N6 O4 -","- C40 H128 N48 O32 -","8","1","WQ3142","Roodt, Gerhard T.; Uprety, Bhawna; Levendis, Demetrius C.; Arderne, Charmaine","Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal structures and thermal properties","Acta Crystallographica Section C","2019","75","1","54","60","10.1107/S2053229618017588","","","0.71073","MoKα","","0.0737","0.0461","","","0.1022","0.1147","","","","","","1.016","","","","has coordinates,has Fobs","213460","2020-10-21","18:00:00",""
"2021416","5.408","0.003","7.203","0.004","14.288","0.008","90","","98.03","0.03","90","","551.1","0.5","100","2","100.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Putrescine ethylenedinitramine","Butane-1,4-diaminium (ethane-1,2-diyl)bis(nitroazanide)","","- C6 H18 N6 O4 -","- C6 H18 N6 O4 -","- C12 H36 N12 O8 -","2","0.5","WQ3142","Roodt, Gerhard T.; Uprety, Bhawna; Levendis, Demetrius C.; Arderne, Charmaine","Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal structures and thermal properties","Acta Crystallographica Section C","2019","75","1","54","60","10.1107/S2053229618017588","","","0.71073","MoKα","","0.0332","0.0308","","","0.0842","0.0861","","","","","","1.068","","","","has coordinates,has Fobs","213460","2020-10-21","18:00:00",""
"2021417","9.8247","0.0002","15.2829","0.0004","15.9914","0.0004","109.498","0.002","103.761","0.002","106.11","0.002","2024.57","0.1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')europium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')europium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]","","- C40 H28 Eu N9 O19 -","- C40 H28 Eu N9 O19 -","- C80 H56 Eu2 N18 O38 -","2","1","QF3018","Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin","Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization","Acta Crystallographica Section C","2019","75","1","38","45","10.1107/S2053229618017357","","","0.71073","MoKα","","0.0266","0.0232","","","0.0552","0.0565","","","","","","1.058","","","","has coordinates,has Fobs","213464","2020-10-21","18:00:00",""
"2021418","9.8335","0.0006","15.3314","0.0009","16.0227","0.0013","109.641","0.006","103.642","0.006","106.064","0.005","2036.8","0.3","173","2","173.15","","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]","","- C40 H28 Gd N9 O19 -","- C40 H28 Gd N9 O19 -","- C80 H56 Gd2 N18 O38 -","2","1","QF3018","Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin","Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization","Acta Crystallographica Section C","2019","75","1","38","45","10.1107/S2053229618017357","","","0.71073","MoKα","","0.0482","0.041","","","0.0831","0.0852","","","","","","0.901","","","","has coordinates,has Fobs","213464","2020-10-21","18:00:00",""
"2021419","9.8244","0.0005","15.2522","0.0007","15.9247","0.0007","109.461","0.004","103.6","0.004","106.05","0.004","2016.2","0.2","173","2","173.15","","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')dysprosium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')dysprosium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]","","- C40 H28 Dy N9 O19 -","- C40 H28 Dy N9 O19 -","- C80 H56 Dy2 N18 O38 -","2","1","QF3018","Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin","Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization","Acta Crystallographica Section C","2019","75","1","38","45","10.1107/S2053229618017357","","","0.71073","MoKα","","0.0553","0.0411","","","0.0863","0.0909","","","","","","1.015","","","","has coordinates,has Fobs","213464","2020-10-21","18:00:00",""
"2021420","9.8242","0.0002","15.2333","0.0003","15.8956","0.0004","109.532","0.002","103.449","0.002","106.019","0.002","2011.59","0.1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')erbium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')erbium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]","","- C40 H28 Er N9 O19 -","- C40 H28 Er N9 O19 -","- C80 H56 Er2 N18 O38 -","2","1","QF3018","Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin","Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization","Acta Crystallographica Section C","2019","75","1","38","45","10.1107/S2053229618017357","","","0.71073","MoKα","","0.0251","0.0226","","","0.0546","0.0556","","","","","","1.022","","","","has coordinates,has Fobs","213464","2020-10-21","18:00:00",""
"2021421","14.9367","0.0007","15.791","0.0007","33.5896","0.0001","90","","100.123","0.002","90","","7799.3","0.5","297","","297","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate","","- C19 H20 Cl N4 O4.5 -","- C19 H20 Cl N4 O4.5 -","- C304 H320 Cl16 N64 O72 -","16","2","YP3171","Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood","Structure and electrostatic properties of the pyrimethamine‒3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters","Acta Crystallographica Section C","2019","75","1","46","53","10.1107/S2053229618017060","","","0.71073","MoKα","","0.0434","0.0434","","","0.0959","0.1101","","","","","","0.935","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2021422","14.9367","0.0007","15.791","0.0007","33.5896","0.0001","90","","100.123","0.002","90","","7799.3","0.5","297","","297","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate","","- C19 H20 Cl N4 O4.5 -","- C19 H20 Cl N4 O4.5 -","- C304 H320 Cl16 N64 O72 -","16","2","","Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood","Structure and electrostatic properties of the pyrimethamine‒3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters","Acta Crystallographica Section C","2019","75","1","46","53","10.1107/S2053229618017060","","","0.71073","MoKα","","0.0524","0.0524","","","0.116","0.1283","","","","","","1.075","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2021423","14.9367","0.0007","15.791","0.0007","33.5896","0.0016","90","","100.123","0.002","90","","7799.3","0.6","297","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate","","- C19 H20 Cl N4 O4.5 -","- C19 H20 Cl N4 O4.5 -","- C304 H320 Cl16 N64 O72 -","16","2","","Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood","Structure and electrostatic properties of the pyrimethamine‒3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters","Acta Crystallographica Section C","2019","75","1","46","53","10.1107/S2053229618017060","","","0.71073","MoKα","","0.0979","0.0511","","","0.1174","0.1405","","","","","","1.013","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2021427","9.0917","0.0003","9.0917","0.0003","68.392","0.003","90","","90","","90","","5653.2","0.4","125","2","125","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-6-methylphenol dimethyl sulfoxide disolvate","","- C30 H36 N2 O3 S2 -","- C30 H36 N2 O3 S2 -","- C240 H288 N16 O24 S16 -","8","1","FN3286","Cole, Wyatt; Hemmingson, Stephanie L.; Eisenberg, Audrey C.; Ulman, Catherine A.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.","Synthesis and crystal structures of some bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes","Acta Crystallographica Section C","2019","75","1","65","69","10.1107/S2053229618017758","","","1.54178","CuKα","","0.0255","0.0254","","","0.0662","0.0663","","","","","","1.09","","","","has coordinates,has Fobs","213459","2020-10-21","18:00:00",""
"2021428","8.9836","0.0009","10.9082","0.0011","15.782","0.0016","72.406","0.002","83.232","0.002","83.086","0.002","1458.1","0.3","125","2","125","2","","","","","","","","6","P -1","-P 1","2","","2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-4,6-dichlorophenol dimethyl sulfoxide disolvate","","- C29 H32 Cl2 N2 O3 S2 -","- C29 H32 Cl2 N2 O3 S2 -","- C58 H64 Cl4 N4 O6 S4 -","2","1","FN3286","Cole, Wyatt; Hemmingson, Stephanie L.; Eisenberg, Audrey C.; Ulman, Catherine A.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.","Synthesis and crystal structures of some bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes","Acta Crystallographica Section C","2019","75","1","65","69","10.1107/S2053229618017758","","","0.71073","MoKα","","0.0995","0.0486","","","0.1016","0.12","","","","","","1.015","","","","has coordinates,has Fobs","213459","2020-10-21","18:00:00",""
"2021429","8.8185","0.0004","17.4773","0.0007","7.9793","0.0004","90","","108.328","0.005","90","","1167.41","0.1","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-Phenyl-6,7-dihydro-5<i>H</i>-2,3-dioxa-2aλ^4^-selenacyclopenta[<i>hi</i>]\ indene","","- C14 H12 O2 Se -","- C14 H12 O2 Se -","- C56 H48 O8 Se4 -","4","1","","Venkateshwaran, Krishnan; Deka, Rajesh; Raju, Saravanan; Singh, Harkesh B.; Butcher, Ray J.","Hypervalent organoselenium compounds stabilized by intramolecular coordination: synthesis and crystal structures","Acta Crystallographica Section C","2019","75","1","","","10.1107/S2053229618014833","","","0.71073","MoKα","","0.0964","0.0498","","","0.0971","0.1176","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","212759","2020-10-21","18:00:00",""
"2021430","7.1083","0.0002","13.8408","0.0003","12.5601","0.0004","90","","92.663","0.002","90","","1234.39","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Phenyl-5,6-dihydro-4<i>H</i>-benzo[<i>c</i>][1,2]oxaselenole-7-carbaldehyde","","- C14 H12 O Se2 -","- C14 H12 O Se2 -","- C56 H48 O4 Se8 -","4","1","","Venkateshwaran, Krishnan; Deka, Rajesh; Raju, Saravanan; Singh, Harkesh B.; Butcher, Ray J.","Hypervalent organoselenium compounds stabilized by intramolecular coordination: synthesis and crystal structures","Acta Crystallographica Section C","2019","75","1","","","10.1107/S2053229618014833","","","0.71073","MoKα","","0.0607","0.0552","","","0.1404","0.1469","","","","","","1.066","","","","has coordinates,has Fobs","212759","2020-10-21","18:00:00",""
"2021431","16.0344","0.0003","5.4375","0.0001","17.8512","0.0003","90","","100.731","0.002","90","","1529.18","0.05","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(<i>RS</i>)-1-Isopropylamino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol","","- C15 H25 N O3 -","- C15 H25 N O3 -","- C60 H100 N4 O12 -","4","1","KY3155","Rossi, Patrizia; Paoli, Paola; Chelazzi, Laura; Conti, Luca; Bencini, Andrea","The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation","Acta Crystallographica Section C Structural Chemistry","2019","75","2","","","10.1107/S2053229618017084","","","1.54184","CuKα","","0.0767","0.0499","","","0.0992","0.1207","","","","","","1.037","","","","has coordinates,has Fobs","213095","2020-10-21","18:00:00",""
"2021432","8.128","0.0002","8.2147","0.0001","32.9809","0.0006","90","","90.252","0.002","90","","2202.08","0.07","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","3-((<i>E</i>)-{(<i>E</i>)-[1-(Biphenyl-4-yl)ethylidene]hydrazinylidene}methyl)-1-methyl-1<i>H</i>-indole acetonitrile monosolvate","","- C26 H24 N4 -","- C26 H24 N4 -","- C104 H96 N16 -","4","1","OV3117","Tan, Xue-Jie; Zhang, Ling-Yao; Sun, Yuan-Kai; Zhou, Xue-Min","Synthesis, structure and antiproliferative and optical activities of two new biphenyl-derived Schiff bases","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618017989","","","0.71073","MoKα","","0.0607","0.0525","","","0.1403","0.1505","","","","","","1.024","","","","has coordinates,has Fobs","213096","2020-10-21","18:00:00",""
"2021435","8.8247","0.0003","26.4201","0.0007","8.7393","0.0004","90","","103.07","0.004","90","","1984.78","0.13","293","2","293.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Promethazine hydrochloride succinic acid","<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride succinic acid monosolvate","","- C38 H48 Cl2 N4 O4 S2 -","- C38 H48 Cl2 N4 O4 S2 -","- C76 H96 Cl4 N8 O8 S4 -","2","0.5","QP3016","Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila","Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride","Acta Crystallographica Section C","2019","75","2","107","119","10.1107/S2053229618017904","","","1.54184","CuKα","","0.0782","0.0721","","","0.2084","0.214","","","","","","1.079","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2021436","8.7741","0.0003","25.8762","0.0007","8.6007","0.0003","90","","102.92","0.003","90","","1903.27","0.11","103","2","103.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Promethazine Hydrochloride fumaric acid","<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride fumaric acid monosolvate","","- C38 H46 Cl2 N4 O4 S2 -","- C38 H46 Cl2 N4 O4 S2 -","- C76 H92 Cl4 N8 O8 S4 -","2","0.5","QP3016","Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila","Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride","Acta Crystallographica Section C","2019","75","2","107","119","10.1107/S2053229618017904","","","1.54184","CuKα","","0.0527","0.0401","","","0.0991","0.1074","","","","","","1.075","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021437","8.8988","0.0002","27.7992","0.0005","8.7933","0.0002","90","","103.484","0.002","90","","2115.32","0.08","293","2","293.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Promethazine Hydrochloride adipic acid","<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride adipic acid monosolvate","","- C40 H52 Cl2 N4 O4 S2 -","- C40 H52 Cl2 N4 O4 S2 -","- C80 H104 Cl4 N8 O8 S4 -","2","0.5","QP3016","Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila","Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride","Acta Crystallographica Section C","2019","75","2","107","119","10.1107/S2053229618017904","","","1.54184","CuKα","","0.0468","0.039","","","0.101","0.107","","","","","","1.062","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021438","10.5507","0.0002","12.4382","0.0002","14.2966","0.0003","90","","100.445","0.002","90","","1845.08","0.06","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Promethazine hydrochloride oxalic acid","<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride oxalic acid hemisolvate","","- C36 H44 Cl2 N4 O4 S2 -","- C36 H44 Cl2 N4 O4 S2 -","- C72 H88 Cl4 N8 O8 S4 -","2","0.5","QP3016","Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila","Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride","Acta Crystallographica Section C","2019","75","2","107","119","10.1107/S2053229618017904","","","1.54184","CuKα","","0.0419","0.0374","","","0.1007","0.1057","","","","","","1.045","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021439","8.684","0.0005","11.3871","0.0005","20.0923","0.0011","104.106","0.004","90.386","0.004","108.34","0.005","1821.53","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Promethazine oxalic acid","<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium hydrogen oxalate","","- C19 H22 N2 O4 S -","- C19 H22 N2 O4 S -","- C76 H88 N8 O16 S4 -","4","2","QP3016","Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila","Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride","Acta Crystallographica Section C","2019","75","2","107","119","10.1107/S2053229618017904","","","1.54184","CuKα","","0.0709","0.0566","","","0.1708","0.1854","","","","","","1.227","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2021440","5.5235","0.0002","9.4385","0.0004","10.4633","0.0005","70.769","0.004","75.984","0.004","89.624","0.003","498.12","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","<i>o</i>-Anisidinium dihydroarsenate","2-Methoxyanilinium dihydrogen arsenate","","- C7 H12 As N O5 -","- C7 H12 As N O5 -","- C14 H24 As2 N2 O10 -","2","1","KU3230","Harchani, Ali; Trzybiński, Damian; Pawledzio, Sylwia; Woźniak, Krzysztof; Haddad, Amor","Crystallographic and computational studies of a new organoarsenate compound: <i>o</i>-anisidinium dihydroarsenate","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619000172","","","1.54184","CuKα","","0.0348","0.0346","","","0.0829","0.083","","","","","","1.092","","","","has coordinates,has disorder,has Fobs","213221","2020-10-21","18:00:00",""
"2021441","6.9452","0.0002","7.8334","0.0001","9.9918","0.0002","98.677","0.002","97.359","0.001","111.725","0.001","489.093","0.019","150","2","150","2","","","","","","","synthesis as described","6","P -1","-P 1","2","","Poly[[(3-aminopyrazin-4-ium-2-carboxylate-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate]","","- C5 H7 Cd Cl2 N3 O3 -","- C5 H7 Cd Cl2 N3 O3 -","- C10 H14 Cd2 Cl4 N6 O6 -","2","1","FP3058","Bouchene, Rafika; Bouacida, Sofiane","Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an <i>N</i>,<i>O</i>-chelating ligand","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618018132","","x-ray","0.71073","MoKα","","0.0248","0.022","","","0.0458","0.0473","","","","","","1.043","","","","has coordinates,has Fobs","213222","2020-10-21","18:00:00",""
"2021442","7.2637","0.0002","17.7011","0.0005","24.3144","0.0005","90","","90","","90","","3126.24","0.14","150","2","150","2","","","","","","","synthesis as described","6","P c a b","-P 2bc 2ac","61","","Poly[2-amino-3-carboxypyrazin-1-ium [(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate]","","- C10 H12 Cd Cl2 N6 O5 -","- C10 H12 Cd Cl2 N6 O5 -","- C80 H96 Cd8 Cl16 N48 O40 -","8","1","FP3058","Bouchene, Rafika; Bouacida, Sofiane","Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an <i>N</i>,<i>O</i>-chelating ligand","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618018132","","x-ray","0.71073","MoKα","","0.0342","0.0285","","","0.0781","0.082","","","","","","0.919","","","","has coordinates,has Fobs","213222","2020-10-21","18:00:00",""
"2021443","10.3236","0.0004","10.3236","0.0004","3.12244","0.00015","90","","90","","120","","288.2","0.02","293","","293","","","","","","","","","4","P -6 2 m","P -6 -2","189","Hexacobalt(II) bicarbonate octahydroxide monohydrate","Hexacobalt(II) bis(carbonate) octahydroxide monohydrate","","- C2 H10 Co6 O15 -","- C2 Co6 O15 -","- C2 Co6 O15 -","1","0.0833333","SK3716","Prateek Bhojane; Armel Le Bail; Parasharam M. Shirage","A quarter of a century after its synthesis and with >200 papers based on its use, `Co(CO~3~)~0.5~(OH)\χdot0.11H~2~O' proves to be Co~6~(CO~3~)~2~(OH)~8~\χdotH~2~O from synchrotron powder diffraction data","Acta Crystallographica, Section C","2019","75","1","61","64","10.1107/S2053229618017734","powder diffraction","","0.8077","synchrotron","","","","","","","","","","1.9579","","","","","","","has coordinates,has Fobs","213232","2020-10-21","18:00:00",""
"2021444","12.829","0.005","15.854","0.006","20.769","0.006","90","","122.215","0.018","90","","3574","2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)bis[μ~2~-3-nitro-4-(pyridin-4-yl)benzoato-κ^3^<i>O</i>,<i>O</i>':<i>N</i>]cadmium(II)] <i>N</i>,<i>N</i>-dimethylformamide monosolvate methanol monosolvate]","","- C27 H21 Cd N5 O9 -","- C27 H21 Cd N5 O9 -","- C108 H84 Cd4 N20 O36 -","4","1","SK3712","Qin, Tao; Zhang, Shunlin; Wang, Yixiong; Hou, Tianjiao; Zhu, Dunru; Jing, Su","Three novel topologically different metal‒organic frameworks built from 3-nitro-4-(pyridin-4-yl)benzoic acid","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618018211","","","0.71073","MoKα","","0.0694","0.0556","","","0.1273","0.136","","","","","","1.139","","","","has coordinates,has disorder,has Fobs","213285","2020-10-21","18:00:00",""
"2021445","8.342","0.004","13.903","0.006","23.568","0.01","86.84","0.006","89.264","0.006","78.826","0.006","2677","2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[(μ~2~-acetato-κ^2^<i>O</i>:<i>O</i>')[μ~3~-3-nitro-4-(pyridin-4-yl)benzoato-κ^3^<i>O</i>:<i>O</i>':<i>N</i>]bis[μ~3~-3-nitro-4-(pyridin-4-yl)benzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>':<i>N</i>]dicadmium(II)] <i>N</i>,<i>N</i>-dimethylacetamide disolvate monohydrate]","","- C38 H24 Cd2 N6 O14 -","- C38 H24 Cd2 N6 O14 -","- C76 H48 Cd4 N12 O28 -","2","1","SK3712","Qin, Tao; Zhang, Shunlin; Wang, Yixiong; Hou, Tianjiao; Zhu, Dunru; Jing, Su","Three novel topologically different metal‒organic frameworks built from 3-nitro-4-(pyridin-4-yl)benzoic acid","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618018211","","","0.71073","MoKα","","0.114","0.0682","","","0.1531","0.1682","","","","","","0.924","","","","has coordinates,has Fobs","213285","2020-10-21","18:00:00",""
"2021446","11.866","0.007","12.259","0.007","14.248","0.014","98.341","0.009","93.604","0.009","117.018","0.006","1807","2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[diaquanickel(II)]-bis[μ~2~-3-nitro-4-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>N</i>]] <i>N</i>,<i>N</i>-dimethylacetamide disolvate]","","- C32 H36 N6 Ni O12 -","- C32 H36 N6 Ni O12 -","- C64 H72 N12 Ni2 O24 -","2","1","SK3712","Qin, Tao; Zhang, Shunlin; Wang, Yixiong; Hou, Tianjiao; Zhu, Dunru; Jing, Su","Three novel topologically different metal‒organic frameworks built from 3-nitro-4-(pyridin-4-yl)benzoic acid","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229618018211","","","0.71073","MoKα","","0.0592","0.0465","","","0.1286","0.1358","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","213285","2020-10-21","18:00:00",""
"2021447","7.7926","0.0005","8.2969","0.0005","9.7964","0.0009","73.953","0.002","76.973","0.002","71.184","0.001","569.67","0.07","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[aqua(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)(μ~2~-4,4'-bipyridine)dizinc(II)]","","- C26 H18 N2 O10 Zn2 -","- C26 H18 N2 O10 Zn2 -","- C26 H18 N2 O10 Zn2 -","1","0.5","SK3720","Su, Feng; Zhou, Cheng-Yong; Wu, Lin-Tao; Wu, Xi; Han, Chun; Wang, Zhi-Jun","Synthesis, structure and selective luminescence sensing for iron(III) ions of a three-dimensional zinc(II) (4,6)-connected coordination network","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619000767","","","0.71073","MoKα","","0.0604","0.0373","","","0.07","0.0759","","","","","","1.037","","","","has coordinates,has Fobs","213286","2020-10-21","18:00:00",""
"2021448","9.1926","0.0002","10.6101","0.0002","14.8057","0.0003","94.188","0.001","97.716","0.001","114.409","0.001","1289.8","0.05","100","","100","","","","","","","","","6","P -1","-P 1","2","","Dichloridobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)zinc(II)","","- C28 H26 Cl2 N2 O4 Zn -","- C28 H26 Cl2 N2 O4 Zn -","- C56 H52 Cl4 N4 O8 Zn2 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.0552","0.0353","","","0.0771","0.084","","","","","","1.016","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021449","9.2709","0.0019","10.02","0.002","16.248","0.004","98.56","0.04","100.5","0.04","110.09","0.03","1356.7","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Diiodidobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)zinc(II)","","- C28 H26 I2 N2 O4 Zn -","- C28 H26 I2 N2 O4 Zn -","- C56 H52 I4 N4 O8 Zn2 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.1274","0.0667","","","0.159","0.1947","","","","","","0.99","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021450","9.2772","0.0003","10.0935","0.0003","16.1021","0.0005","97.699","0.002","100.586","0.002","111.149","0.002","1348.92","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Dibromidobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)cadmium(II)","","- C28 H26 Br2 Cd N2 O4 -","- C28 H26 Br2 Cd N2 O4 -","- C56 H52 Br4 Cd2 N4 O8 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.058","0.0404","","","0.1133","0.1262","","","","","","1.028","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021451","9.32","0.0003","10.0498","0.0003","16.6239","0.0005","99.14","0.001","100.528","0.001","109.332","0.001","1403.58","0.08","100","","100","","","","","","","","","6","P -1","-P 1","2","","Diiodidobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]\ methyl}phenolato-κ<i>O</i>)cadmium(II)","","- C28 H26 Cd I2 N2 O4 -","- C28 H26 Cd I2 N2 O4 -","- C56 H52 Cd2 I4 N4 O8 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.0511","0.0329","","","0.0613","0.0669","","","","","","1.029","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021452","9.2456","0.0004","10.151","0.0004","15.8499","0.0006","96.5447","0.0015","99.7441","0.0015","112.674","0.0014","1326.25","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Dichloridobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)mercury(II)","","- C28 H26 Cl2 Hg N2 O4 -","- C28 H26 Cl2 Hg N2 O4 -","- C56 H52 Cl4 Hg2 N4 O8 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.0261","0.0218","","","0.0505","0.052","","","","","","1.034","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021453","9.2783","0.0014","10.006","0.0015","16.695","0.003","98.777","0.001","100.296","0.001","109.396","0.001","1400.4","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Diiodidobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)mercury(II)","","- C28 H26 Hg I2 N2 O4 -","- C28 H26 Hg I2 N2 O4 -","- C56 H52 Hg2 I4 N4 O8 -","2","1","SK3704","Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.","The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds","Acta Crystallographica Section C","2019","75","2","178","188","10.1107/S2053229618018314","","x-ray","0.71073","MoKα","","0.039","0.0322","","","0.0978","0.1124","","","","","","1.08","","","","has coordinates,has Fobs","213935","2020-10-21","18:00:00",""
"2021454","8.858","0.006","9.328","0.005","10.526","0.006","96.039","0.018","112.651","0.019","108.99","0.03","732","0.8","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Methyl (2<i>RS</i>,4<i>SR</i>)-7-chloro-4-(2-chloroacetoxy)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>]azepine-2-carboxylate","","- C14 H15 Cl2 N O4 -","- C14 H15 Cl2 N O4 -","- C28 H30 Cl4 N2 O8 -","2","1","FN3291","Guerrero, Sergio A.; Ramírez, Juan E.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","A concise and versatile route to tetrahydro-1-benzazepines carrying [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the molecular and supramolecular structures of one intermediate and two products","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619000871","","","0.71073","MoKα","","0.0304","0.0279","","","0.0703","0.0718","","","","","","1.072","","","","has coordinates,has Fobs","213349","2020-10-21","18:00:00",""
"2021455","9.198","0.006","10.586","0.007","15.223","0.011","90","","105.56","0.02","90","","1427.9","1.7","100","2","100","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","(4a<i>RS</i>,6<i>SR</i>)-9-chloro-6-hydroxy-3-(2-hydroxyethyl)-2,3,4a,5,6,7-hexahydrobenzo[<i>f</i>]pyrazino[1,2-<i>a</i>]azepine-1,4-dione","","- C15 H17 Cl N2 O4 -","- C15 H17 Cl N2 O4 -","- C60 H68 Cl4 N8 O16 -","4","1","FN3291","Guerrero, Sergio A.; Ramírez, Juan E.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","A concise and versatile route to tetrahydro-1-benzazepines carrying [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the molecular and supramolecular structures of one intermediate and two products","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619000871","","","0.71073","MoKα","","0.0348","0.031","","","0.0751","0.0773","","","","","","1.071","","","","has coordinates,has Fobs","213349","2020-10-21","18:00:00",""
"2021456","5.595","0.004","8.377","0.005","12.712","0.008","98.1","0.03","100.1","0.02","101.76","0.03","564.5","0.6","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(4a<i>RS</i>,6<i>SR</i>)-9-Chloro-6-hydroxy-4a,5,6,7-tetrahydrobenzo[<i>f</i>][1,2,4]triazino[4,5-<i>a</i>]azepin-4(3<i>H</i>)-one","","- C12 H12 Cl N3 O2 -","- C12 H12 Cl N3 O2 -","- C24 H24 Cl2 N6 O4 -","2","1","FN3291","Guerrero, Sergio A.; Ramírez, Juan E.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","A concise and versatile route to tetrahydro-1-benzazepines carrying [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the molecular and supramolecular structures of one intermediate and two products","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619000871","","","0.71073","MoKα","","0.0493","0.0425","","","0.1108","0.1158","","","","","","1.06","","","","has coordinates,has Fobs","213349","2020-10-21","18:00:00",""
"2021457","12.568","0.006","13.324","0.007","14.207","0.007","90","","110.912","0.005","90","","2222.3","1.9","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[μ-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene](μ-5-nitrobenzene-1,3-dicarboxylato)zinc(II)]","","- C22 H17 N5 O6 Zn -","- C22 H17 N5 O6 Zn -","- C88 H68 N20 O24 Zn4 -","4","1","QS3078","Chen, Ning-Ning; Ni, Jian-Ning; Wang, Jun; Tao, Jian-Qing","A new two-dimensional Zn^II^ coordination polymer based on 1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene and 5-nitrobenzene-1,3-dicarboxylic acid: synthesis, crystal structure and physical properties","Acta Crystallographica Section C","2019","75","2","196","199","10.1107/S2053229619000986","","","0.71073","MoKα","","0.0292","0.0265","","","0.0736","0.0751","","","","","","1.066","","","","has coordinates,has Fobs","213936","2020-10-21","18:00:00",""
"2021458","6.6076","0.0002","7.6668","0.0002","16.5297","0.0005","94.565","0.002","93.48","0.002","94.758","0.002","829.94","0.04","173","2","173","2","","","","","","","","4","P -1","-P 1","2","4-<i>tert</i>-Butylbenzoic acid‒isoniazid","4-<i>tert</i>-Butylbenzoic acid‒pyridine-4-carbohydrazide (1/1)","","- C17 H21 N3 O3 -","- C17 H21 N3 O3 -","- C34 H42 N6 O6 -","2","1","FA3397","Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas","Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms","Acta Crystallographica Section C","2019","75","2","","","10.1107/S205322961900055X","","x-ray","0.71073","MoKα","","0.0531","0.0417","","","0.1154","0.1246","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","213386","2020-10-21","18:00:00",""
"2021459","14.2337","0.0006","13.7116","0.0005","20.3233","0.0008","90","","99.298","0.002","90","","3914.3","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(propan-2-ylidene)isonicotinohydrazide","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(propan-2-ylidene)pyridine-4-carbohydrazide (1/1)","","- C20 H25 N3 O3 -","- C20 H25 N3 O3 -","- C160 H200 N24 O24 -","8","2","FA3397","Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas","Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms","Acta Crystallographica Section C","2019","75","2","","","10.1107/S205322961900055X","","x-ray","0.71073","MoKα","","0.0647","0.0479","","","0.1207","0.1365","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","213386","2020-10-21","18:00:00",""
"2021460","14.7663","0.0004","13.7022","0.0004","20.4647","0.0006","90","","99.279","0.002","90","","4086.5","0.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(butan-2-ylidene)isonicotinohydrazide","4-<i>tert</i>-Butylbenzoic acid‒N'-(butan-2-ylidene)pyridine-4-carbohydrazide (1/1)","","- C21 H27 N3 O3 -","- C21 H27 N3 O3 -","- C168 H216 N24 O24 -","8","2","FA3397","Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas","Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms","Acta Crystallographica Section C","2019","75","2","","","10.1107/S205322961900055X","","x-ray","0.71073","MoKα","","0.0802","0.0596","","","0.1734","0.1964","","","","","","0.969","","","","has coordinates,has disorder,has Fobs","213386","2020-10-21","18:00:00",""
"2021461","7.6967","0.0001","10.1984","0.0002","15.9931","0.0003","90","","93.505","0.001","90","","1253.01","0.04","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(diphenylmethylene)isonicotinohydrazide","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(diphenylmethylene)pyridine-4-carbohydrazide (1/1)","","- C30 H29 N3 O3 -","- C30 H29 N3 O3 -","- C60 H58 N6 O6 -","2","1","FA3397","Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas","Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms","Acta Crystallographica Section C","2019","75","2","","","10.1107/S205322961900055X","","x-ray","0.71073","MoKα","","0.038","0.0345","","","0.0884","0.0914","","","","","","1.035","","","","has coordinates,has Fobs","213386","2020-10-21","18:00:00",""
"2021462","20.3803","0.0008","6.9598","0.0003","17.2533","0.0007","90","","107.838","0.001","90","","2329.61","0.17","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)isonicotinohydrazide","4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)pyridine-4-carbohydrazide (1/1)","","- C23 H31 N3 O4 -","- C23 H31 N3 O4 -","- C92 H124 N12 O16 -","4","1","FA3397","Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas","Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms","Acta Crystallographica Section C","2019","75","2","","","10.1107/S205322961900055X","","x-ray","0.71073","MoKα","","0.0568","0.0466","","","0.1232","0.1313","","","","","","1.039","","","","has coordinates,has Fobs","213386","2020-10-21","18:00:00",""
"2021463","9.6571","0.0002","13.0874","0.0003","16.4113","0.0004","90","","90","","90","","2074.16","0.08","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(<i>S</i>,<i>S</i>)-1-{(4-Methylphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol","","- C26 H25 N O -","- C26 H25 N O -","- C104 H100 N4 O4 -","4","1","YF3158","Capozzi, Maria Annunziata M.; Terraneo, Giancarlo; Cardellicchio, Cosimo","Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C—H···π interactions","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619001050","","","0.71073","MoKα","","0.0597","0.0429","","","0.1056","0.1151","","","","","","1.024","","","","has coordinates,has Fobs","213387","2020-10-21","18:00:00",""
"2021464","11.74","0.003","11.933","0.003","14.662","0.004","90","","90","","90","","2054","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(<i>S</i>,<i>S</i>)-1-{(4-Methoxyphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol","","- C26 H25 N O2 -","- C26 H25 N O2 -","- C104 H100 N4 O8 -","4","1","YF3158","Capozzi, Maria Annunziata M.; Terraneo, Giancarlo; Cardellicchio, Cosimo","Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C—H···π interactions","Acta Crystallographica Section C","2019","75","2","","","10.1107/S2053229619001050","","","0.71073","MoKα","","0.0949","0.052","","","0.0907","0.1044","","","","","","1.005","","","","has coordinates,has Fobs","213387","2020-10-21","18:00:00",""
"2021465","10.3262","0.0006","10.3262","0.0006","10.3262","0.0006","90","","90","","90","","1101.09","0.11","296","2","296","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","Potassium terbium tantalum tris(phosphate)","","- K2 O12 P3 Ta0.5 Tb1.5 -","- K2 O12 P3 Ta0.5 Tb1.5 -","- K8 O48 P12 Ta2 Tb6 -","4","0.333333","KY3157","Xue, Ya-Li; Zhao, Dan; Zhang, Shi-Rui; Li, Ya-Nan; Fan, Yan-Ping","A new disordered langbeinite-type compound, K~2~Tb~1.5~Ta~0.5~P~3~O~12~, and Eu^3+^-doped multicolour light-emitting properties","Acta Crystallographica Section C","2019","75","2","213","220","10.1107/S2053229619000998","","","0.71073","MoKα","","0.0237","0.0228","","","0.0427","0.0429","","","","","","1.125","","","","has coordinates,has Fobs","213401","2020-10-21","18:00:00",""
"2021466","9.3716","0.0014","11.7529","0.0018","11.2357","0.0016","90","","90.187","0.009","90","","1237.5","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C32 H72 N8 O32 -","8","2","UK3169","Kats, Eynav; Bernstein, Joel; Lemmerer, Andreas","A new polymorph of ammonium succinate ‒ serendipity in action","Acta Crystallographica Section C","2019","75","2","208","212","10.1107/S2053229619001037","","","0.71073","MoKα","","0.0908","0.0497","","","0.1308","0.1585","","","","","","0.978","","","","has coordinates,has Fobs","213402","2020-10-21","18:00:00",""
"2021467","9.3992","0.0008","17.6714","0.0015","11.2971","0.0009","90","","94.318","0.001","90","","1871.1","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[bis(μ-acetato)diaqua(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)gadolinium(III)] <i>N</i>,<i>N</i>-dimethylacetamide monosolvate]","","- C32 H43 Gd2 N3 O17 -","- C28 H34 Gd2 N2 O16 -","- C56 H68 Gd4 N4 O32 -","2","0.5","LF3085","Hao, Hongguo; Liu, Hongyan; Wang, Yuchen; Yuan, Suxian; Xu, Han; Zhang, Jingyue; Wang, Ying; Li, Dacheng; Sun, Junshan","A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents","Acta Crystallographica Section C","2019","75","2","221","230","10.1107/S2053229618016972","","","0.71073","MoKα","","0.1147","0.0755","","","0.1796","0.1964","","","","","","1.065","","","","has coordinates,has Fobs","213441","2020-10-21","18:00:00",""
"2021468","9.3529","0.0009","17.6217","0.0015","11.3758","0.0011","90","","94.494","0.001","90","","1869.1","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[bis(μ-acetato)diaqua(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)didysprosium(III)] <i>N</i>,<i>N</i>-dimethylacetamide monosolvate]","","- C32 H43 Dy2 N3 O17 -","- C28 H34 Dy2 N2 O16 -","- C56 H68 Dy4 N4 O32 -","2","0.5","LF3085","Hao, Hongguo; Liu, Hongyan; Wang, Yuchen; Yuan, Suxian; Xu, Han; Zhang, Jingyue; Wang, Ying; Li, Dacheng; Sun, Junshan","A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents","Acta Crystallographica Section C","2019","75","2","221","230","10.1107/S2053229618016972","","","0.71073","MoKα","","0.0641","0.0531","","","0.1454","0.1539","","","","","","1.088","","","","has coordinates,has Fobs","213441","2020-10-21","18:00:00",""
"2021469","9.5383","0.0008","17.966","0.0015","11.3703","0.0009","90","","94.402","0.001","90","","1942.7","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis(μ-acetato)diaqua(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)dineodymium(III)]","","- C28 H34 N2 Nd2 O16 -","- C28 H34 N2 Nd2 O16 -","- C56 H68 N4 Nd4 O32 -","2","0.5","LF3085","Hao, Hongguo; Liu, Hongyan; Wang, Yuchen; Yuan, Suxian; Xu, Han; Zhang, Jingyue; Wang, Ying; Li, Dacheng; Sun, Junshan","A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents","Acta Crystallographica Section C","2019","75","2","221","230","10.1107/S2053229618016972","","","0.71073","MoKα","","0.0818","0.054","","","0.1279","0.1385","","","","","","1.01","","","","has coordinates,has Fobs","213441","2020-10-21","18:00:00",""
"2021470","9.4469","0.0009","17.8037","0.0018","11.3621","0.0012","90","","94.319","0.001","90","","1905.6","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis(μ-acetato)diaqua(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)disamarium(III)]","","- C28 H34 N2 O16 Sm2 -","- C28 H34 N2 O16 Sm2 -","- C56 H68 N4 O32 Sm4 -","2","0.5","LF3085","Hao, Hongguo; Liu, Hongyan; Wang, Yuchen; Yuan, Suxian; Xu, Han; Zhang, Jingyue; Wang, Ying; Li, Dacheng; Sun, Junshan","A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents","Acta Crystallographica Section C","2019","75","2","221","230","10.1107/S2053229618016972","","","0.71073","MoKα","","0.0969","0.0666","","","0.1567","0.17","","","","","","1.031","","","","has coordinates,has Fobs","213441","2020-10-21","18:00:00",""
"2021471","11.3449","0.0002","7.3527","0.0001","11.8641","0.0003","90","","113.623","0.003","90","","906.72","0.04","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Diphenyl [<i>R</i>-(+)-α-methylbenzylamido]phosphate","","- C20 H20 N O3 P -","- C20 H20 N O3 P -","- C40 H40 N2 O6 P2 -","2","1","","Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Damodaran, Krishnan","Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)~2~P(O)(N)-based structures","Acta Crystallographica Section C","2019","75","1","77","84","10.1107/S205322961801673X","","","0.71073","MoKα","","0.0244","0.0235","","","0.0605","0.0612","","","","","","1.068","","","","has coordinates,has Fobs","213452","2020-10-21","18:00:00",""
"2021472","11.3482","0.0003","7.3589","0.0001","11.8714","0.0003","90","","113.686","0.003","90","","907.87","0.04","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Diphenyl [(<i>S</i>)-(‒)-α-methylbenzylamido]phosphate","","- C20 H20 N O3 P -","- C20 H20 N O3 P -","- C40 H40 N2 O6 P2 -","2","1","","Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Damodaran, Krishnan","Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)~2~P(O)(N)-based structures","Acta Crystallographica Section C","2019","75","1","77","84","10.1107/S205322961801673X","","","0.71073","MoKα","","0.0258","0.0252","","","0.068","0.0686","","","","","","1.055","","","","has coordinates,has Fobs","213452","2020-10-21","18:00:00",""
"2021473","8.33","0.002","11.557","0.003","12.426","0.003","84.484","0.017","86.07","0.011","86.04","0.011","1185.6","0.5","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","<i>cis</i>-Dichlorido(2-ethoxy-6-{(<i>E</i>)-[(2-oxidophenyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(η^5^-pentamethylcyclopentadienyl)tantalum(V)","","- C25 H28 Cl2 N O3 Ta -","- C25 H28 Cl2 N O3 Ta -","- C50 H56 Cl4 N2 O6 Ta2 -","2","1","JX3031","Trávníček, Zdeněk; Štarha, Pavel; Čajan, Michal; Dvořák, Zdeněk","A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity","Acta Crystallographica Section C Structural Chemistry","2019","75","3","","","10.1107/S2053229619001323","","","0.71073","MoKα","","0.0197","0.0171","","","0.041","0.0419","","","","","","1.167","","","","has coordinates,has Fobs","213604","2020-10-21","18:00:00",""
"2021474","6.6562","0.0003","8.3692","0.0004","12.5687","0.0007","90","","90","","90","","700.17","0.06","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Ammonium 4-nitro-1<i>H</i>-imidazole-3-carboxylate","","- C4 H6 N4 O4 -","- C4 H6 N4 O4 -","- C16 H24 N16 O16 -","4","1","YO3057","Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen","First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001244","","","0.71073","MoKα","","0.0352","0.033","","","0.0839","0.0851","","","","","","1.11","","","","has coordinates,has Fobs","213605","2020-10-21","18:00:00",""
"2021475","5.0863","0.0006","8.811","0.0009","12.7192","0.0014","83.977","0.004","88.281","0.003","82.743","0.003","562.25","0.11","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","Bis(μ-4-nitro-1<i>H</i>-imidazol-1-ide-5-carboxylato)-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;κ^3^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis[aqua(dimethylformamide-κ<i>O</i>)copper(II)]","","- C14 H20 Cu2 N8 O12 -","- C14 H20 Cu2 N8 O12 -","- C14 H20 Cu2 N8 O12 -","1","0.5","YO3057","Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen","First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001244","","","0.71073","MoKα","","0.0413","0.0306","","","0.0685","0.072","","","","","","1.06","","","","has coordinates,has Fobs","213605","2020-10-21","18:00:00",""
"2021476","8.9689","0.0011","6.4035","0.0008","16.4509","0.0019","90","","102.93","0.002","90","","920.86","0.19","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(μ-4-nitro-1<i>H</i>-imidazol-1-ide-5-carboxylato)-κ^2^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;κ^2^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis[triaquacobalt(II)] dihydrate","","- C8 H18 Co2 N6 O16 -","- C8 H18 Co2 N6 O16 -","- C16 H36 Co4 N12 O32 -","2","0.5","YO3057","Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen","First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001244","","","0.71073","MoKα","","0.0193","0.0181","","","0.0481","0.0486","","","","","","1.065","","","","has coordinates,has Fobs","213605","2020-10-21","18:00:00",""
"2021477","16.7332","0.0008","8.2012","0.0003","28.0902","0.0013","90","","90","","90","","3854.9","0.3","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","3c","Dibenzyl [hydroxy(4-methylphenyl)methyl]phosphonate","","- C22 H23 O4 P -","- C22 H23 O4 P -","- C176 H184 O32 P8 -","8","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0938","0.0556","","","0.1275","0.1501","","","","","","1.021","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021478","10.4239","0.0008","7.8757","0.0005","12.0461","0.0007","90","","103.775","0.007","90","","960.49","0.11","133","2","133","2","","","","","","","","5","P 1 21 1","P 2yb","4","3b","Dibenzyl [(3-chlorophenyl)(hydroxy)methyl]phosphonate","","- C21 H20 Cl O4 P -","- C21 H20 Cl O4 P -","- C42 H40 Cl2 O8 P2 -","2","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0571","0.0472","","","0.1066","0.1143","","","","","","1.046","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021479","10.0795","0.0003","13.853","0.0006","15.9354","0.0005","111.11","0.004","90.852","0.003","106.326","0.003","1975.23","0.14","133","2","133","2","","","","","","","","5","P -1","-P 1","2","3a","Dibenzyl [hydroxy(2-nitrophenyl)methyl]phosphonate","","- C21 H20 N O6 P -","- C21 H20 N O6 P -","- C84 H80 N4 O24 P4 -","4","2","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0744","0.0461","","","0.1066","0.1243","","","","","","1.028","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021480","8.18","0.0004","8.4006","0.0006","9.9661","0.0004","102.173","0.005","94.897","0.004","107.504","0.005","630.26","0.07","173","2","173","2","","","","","","","","5","P -1","-P 1","2","2b","Dimethyl [1-hydroxy-1-(4-nitrophenyl)ethyl]phosphonate","","- C10 H14 N O6 P -","- C10 H14 N O6 P -","- C20 H28 N2 O12 P2 -","2","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0562","0.0412","","","0.1026","0.1138","","","","","","1.03","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021481","8.478","0.0003","17.237","0.0006","8.1357","0.0003","90","","106.484","0.004","90","","1140.05","0.07","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dimethyl (1-hydroxy-1-phenylethyl)phosphonate","","- C10 H15 O4 P -","- C10 H15 O4 P -","- C40 H60 O16 P4 -","4","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0359","0.0314","","","0.0855","0.0891","","","","","","1.037","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021482","39.464","0.003","8.5132","0.0004","8.0044","0.0003","90","","100.62","0.005","90","","2643.1","0.3","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1b","Dimethyl [1-(3,4-dimethoxyphenyl)-1-hydroxyethyl]phosphonate","","- C11 H17 O6 P -","- C11 H17 O6 P -","- C88 H136 O48 P8 -","8","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0772","0.0474","","","0.1078","0.1262","","","","","","1.032","","","","has coordinates,has Fobs","213617","2020-10-21","18:00:00",""
"2021483","8.4039","0.0005","7.7007","0.0003","16.6012","0.0007","90","","99.149","0.004","90","","1060.69","0.09","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Dimethyl (1-hydroxy-1-phenylethyl)phosphonate","","- C9 H13 O4 P -","- C9 H13 O4 P -","- C36 H52 O16 P4 -","4","1","KU3235","Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György","The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001839","","","0.71073","MoKα","","0.0544","0.0379","","","0.0967","0.1078","","","","","","1.024","","","","has coordinates","213617","2020-10-21","18:00:00",""
"2021484","15.0494","0.0003","14.2369","0.0003","7.9898","0.0002","90","","99.025","0.002","90","","1690.68","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-<i>N</i>-(2,4-Dimethylphenyl)-2,2,2-trifluoro-<i>N</i>'-(3-methoxybenzylidene)acetohydrazide","","- C18 H17 F3 N2 O2 -","- C18 H17 F3 N2 O2 -","- C72 H68 F12 N8 O8 -","4","1","YF3163","Clarkson, Guy J.; Farrán, M. Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José","The structure of the anti-aging agent J147 used for treating Alzheimer's disease","Acta Crystallographica Section C","2019","75","3","","","10.1107/S205322961900144X","","x-ray","1.54184","CuKα","","0.0439","0.0351","","","0.0932","0.0957","","","","","","0.992","","","","has coordinates,has Fobs","213618","2020-10-21","18:00:00",""
"2021485","11.3475","0.0002","14.2479","0.0003","16.4138","0.0004","92.51","0.001","99.529","0.001","108.699","0.001","2465.63","0.09","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis(imidazole)(5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride chloroform disolvate","","- C52 H38 Cl7 Mn N8 -","- C52 H38 Cl7 Mn N8 -","- C104 H76 Cl14 Mn2 N16 -","2","1","JX3027","Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.","Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001232","","","1.54178","CuKα","","0.0448","0.0432","","","0.1095","0.1108","","","","","","1.03","","","","has coordinates,has Fobs","213637","2020-10-21","18:00:00",""
"2021486","10.5211","0.0001","11.9123","0.0001","12.6355","0.0001","66.1342","0.0005","78.3107","0.0005","89.5778","0.0006","1413.24","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis(piperidine)(5,10,15,20-tetraphenylporphyrinato)manganese(III) dichloride","","- C54 H50 Cl Mn N6 -","- C54 H50 Cl2 Mn N6 -","- C54 H50 Cl2 Mn N6 -","1","0.5","JX3027","Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.","Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001232","","","1.54178","CuKα","","0.0451","0.0449","","","0.1145","0.1147","","","","","","1.042","","","","has coordinates,has Fobs","213637","2020-10-21","18:00:00",""
"2021487","11.0499","0.0001","12.1051","0.0001","18.5362","0.0002","90.177","0.001","90.324","0.001","110.537","0.001","2321.76","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Chlorido(pyridine)(5,10,15,20-tetraphenylporphryinato)manganese(III) pyridine disolvate","","- C59 H43 Cl Mn N7 -","- C59 H43 Cl Mn N7 -","- C118 H86 Cl2 Mn2 N14 -","2","1","JX3027","Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.","Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001232","","","1.54178","CuKα","","0.0292","0.0283","","","0.0768","0.0773","","","","","","1.076","","","","has coordinates,has Fobs","213637","2020-10-21","18:00:00",""
"2021488","11.4402","0.0002","13.4019","0.0003","18.6407","0.0004","95.774","0.001","92.199","0.001","113.63","0.001","2595.35","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(1,4-Diazabicyclo[2.2.2]octane)(5,10,15,20-tetraphenylporphyrin)manganese(III) chloride‒1,4-diazabicyclo[2.2.2]octane‒toluene‒water (4/4/4/1)","","- C63 H60 Cl Mn N8 O0.25 -","- C63 H60 Cl Mn N8 O0.25 -","- C126 H120 Cl2 Mn2 N16 O0.5 -","2","1","JX3027","Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.","Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001232","","","1.54178","CuKα","","0.0834","0.0641","","","0.1668","0.1795","","","","","","1.068","","","","has coordinates,has Fobs","213637","2020-10-21","18:00:00",""
"2021489","4.9272","0.0005","8.6072","0.0009","12.1525","0.0013","108.617","0.01","97.37","0.009","92.763","0.009","482.19","0.09","293","","293.15","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0793","0.0456","","","0.0934","0.1047","","","","","","1.033","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021490","4.9195","0.0005","8.5997","0.0007","12.0667","0.001","108.576","0.008","97.152","0.008","92.576","0.008","478.19","0.08","250","","250","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0795","0.0438","","","0.0812","0.0912","","","","","","1.012","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021491","4.9101","0.0005","8.5883","0.0007","11.9978","0.0009","108.535","0.008","96.969","0.008","92.427","0.008","474.39","0.08","200","","200","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0665","0.0395","","","0.0785","0.0867","","","","","","1.019","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021492","4.9001","0.0005","8.5768","0.0006","11.9523","0.0009","108.503","0.007","96.781","0.007","92.316","0.007","471.4","0.07","150","","150","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0644","0.0397","","","0.0746","0.0817","","","","","","1.007","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021493","4.8948","0.0005","8.5707","0.0007","11.9179","0.0009","108.459","0.007","96.649","0.008","92.235","0.007","469.54","0.07","100","","100","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0632","0.039","","","0.0769","0.0833","","","","","","1.038","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021494","4.901","0.0004","8.5623","0.0007","11.9502","0.0011","108.338","0.008","96.669","0.008","92.426","0.007","471.13","0.07","125","","125","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0938","0.0516","","","0.1241","0.1403","","","","","","1.025","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021495","4.9089","0.0005","8.5742","0.0007","11.9896","0.001","108.411","0.008","96.813","0.008","92.501","0.007","473.67","0.08","175","","175","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0826","0.0466","","","0.0922","0.1028","","","","","","1.012","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021496","4.9142","0.0005","8.5934","0.0007","12.0281","0.001","108.563","0.008","97.059","0.008","92.493","0.007","476.02","0.08","225","","225","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.067","0.0382","","","0.0777","0.0861","","","","","","1.007","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021497","4.9248","0.0005","8.6012","0.0007","12.1074","0.001","108.584","0.008","97.257","0.008","92.666","0.008","480.17","0.08","275","","275","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0825","0.0463","","","0.0869","0.0982","","","","","","1.022","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021498","4.9271","0.0005","8.6022","0.0008","12.1449","0.0011","108.606","0.008","97.351","0.009","92.714","0.008","481.7","0.08","293","","293","","","","","","","","","4","P -1","-P 1","2","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C14 H26 N2 O16 -","2","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0808","0.0432","","","0.0868","0.0993","","","","","","1.026","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021499","4.8902","0.0003","9.443","0.0004","21.7426","0.0011","90","","103.096","0.005","90","","977.92","0.09","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.076","0.0431","","","0.078","0.086","","","","","","1.011","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021500","4.8745","0.0003","9.4321","0.0004","21.7086","0.0011","90","","102.948","0.005","90","","972.71","0.09","250","","250","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0694","0.0421","","","0.0764","0.0834","","","","","","1.021","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021501","4.8594","0.0003","9.4225","0.0004","21.7038","0.001","90","","103.092","0.005","90","","967.94","0.09","200","","200","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0639","0.0392","","","0.0725","0.0792","","","","","","1.034","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021502","4.8426","0.0004","9.4084","0.0005","21.6903","0.0013","90","","103.248","0.007","90","","961.93","0.11","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0683","0.0436","","","0.0915","0.1017","","","","","","1.043","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021503","4.8333","0.0003","9.4082","0.0004","21.6923","0.0015","90","","103.401","0.007","90","","959.55","0.1","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0789","0.0528","","","0.1284","0.1429","","","","","","1.035","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021504","4.8491","0.0008","9.4313","0.0006","21.7481","0.001","90","","103.272","0.009","90","","968.05","0.18","125","","125","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0741","0.0483","","","0.1184","0.1308","","","","","","1.026","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021505","4.8531","0.0003","9.4182","0.0004","21.7022","0.0012","90","","103.155","0.006","90","","965.92","0.09","175","","175","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0636","0.0391","","","0.0774","0.0853","","","","","","1.013","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021506","4.8784","0.0005","9.4546","0.0004","21.7693","0.0006","90","","103.002","0.005","90","","978.33","0.11","225","","225","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0655","0.0381","","","0.0728","0.0805","","","","","","1.002","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021507","4.8828","0.0003","9.4372","0.0004","21.7258","0.0011","90","","103.007","0.006","90","","975.44","0.09","275","","275","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0741","0.0422","","","0.0725","0.0808","","","","","","1.017","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021508","4.8873","0.0003","9.4416","0.0004","21.7392","0.0011","90","","103.063","0.006","90","","977.17","0.09","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","β-Alanine‒<i>DL</i>-tartaric acid (1/1)","β-Alaninium <i>DL</i>-tartarate","","- C7 H13 N O8 -","- C7 H13 N O8 -","- C28 H52 N4 O32 -","4","1","KU3233","Losev, Evgeniy A.; Boldyreva, Elena","Concomitant cocrystal and salt: no interconversion in the solid state","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001372","","x-ray","0.71073","MoKα","","0.0773","0.0402","","","0.0724","0.0822","","","","","","1.017","","","","has coordinates,has Fobs","213640","2020-10-21","18:00:00",""
"2021509","7.056","0.002","10.226","0.005","13.451","0.005","87.21","0.02","86.978","0.013","76.42","0.02","941.4","0.6","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Aqua[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lithium(I)","","- C20 H15 Cl2 Li N2 O3 -","- C20 H15 Cl2 Li N2 O3 -","- C40 H30 Cl4 Li2 N4 O6 -","2","1","JX3026","Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.","Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001396","","","0.71073","MoKα","","0.0546","0.0441","","","0.118","0.1284","","","","","","1.028","","","","has coordinates","213641","2020-10-21","18:00:00",""
"2021510","6.9518","0.001","10.8369","0.0016","13.5077","0.0017","82.823","0.006","83.7","0.006","71.92","0.007","957.1","0.2","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)}","","- C40 H30 Cl4 N4 Na2 O6 -","- C40 H30 Cl4 N4 Na2 O6 -","- C40 H30 Cl4 N4 Na2 O6 -","1","0.5","JX3026","Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.","Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001396","","","0.71073","MoKα","","0.0598","0.0422","","","0.1048","0.1234","","","","","","1.026","","","","has coordinates","213641","2020-10-21","18:00:00",""
"2021511","8.3889","0.0004","11.9459","0.0006","29.163","0.0015","90","","90","","90","","2922.5","0.3","296","2","296","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')magnesium]-μ-2-(3,4-dichlorophenyl)acetato-κ^2^<i>O</i>:<i>O</i>'] 2-(3,4-dichlorophenyl)acetate monohydrate]","","- C28 H24 Cl4 Mg N2 O7 -","- C28 H24 Cl4 Mg N2 O7 -","- C112 H96 Cl16 Mg4 N8 O28 -","4","1","JX3026","Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.","Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001396","","","0.71073","MoKα","","0.0519","0.0425","","","0.0913","0.0954","","","","","","1.112","","","","has coordinates","213641","2020-10-21","18:00:00",""
"2021512","21.467","0.005","7.675","0.002","12.837","0.003","90","","125.362","0.007","90","","1724.8","0.7","200","2","200","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","KAP12082016","Benzene-1,2-diaminium bis(pyridine-2-carboxylate)","","- C18 H18 N4 O4 -","- C18 H18 N4 O4 -","- C72 H72 N16 O16 -","4","0.5","FN3292","Powers, Kyle A.; Geiger, David K.","Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002262","","","0.71073","MoKa","","0.0649","0.0466","","","0.1226","0.1377","","","","","","1.042","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021513","21.451","0.004","9.01","0.0019","12.585","0.003","90","","123.447","0.006","90","","2029.5","0.8","200","2","200","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","KAP03202017","4,5-Dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate)","","- C20 H22 N4 O4 -","- C20 H22 N4 O4 -","- C80 H88 N16 O16 -","4","0.5","FN3292","Powers, Kyle A.; Geiger, David K.","Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002262","","","0.71073","MoKα","","0.1089","0.0444","","","0.1123","0.1281","","","","","","1.014","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021514","20.061","0.003","7.8464","0.001","11.6895","0.0012","90","","90","","90","","1840","0.4","200","2","200","2","","","","","","","","4","P b c n","-P 2n 2ab","60","KAP02082017","Benzene-1,2-diamine bis(benzoic acid)","","- C20 H20 N2 O4 -","- C20 H20 N2 O4 -","- C80 H80 N8 O16 -","4","0.5","FN3292","Powers, Kyle A.; Geiger, David K.","Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002262","","","0.71073","MoKα","","0.0395","0.0303","","","0.0801","0.0867","","","","","","1.048","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021515","5.9284","0.0004","13.6918","0.0007","16.0601","0.0012","90","","96.721","0.007","90","","1294.65","0.15","270","2","270","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-Acetylpyridine-4-nitroimidazole hydrazone","2-(4-Nitro-1<i>H</i>-imidazol-1-yl)-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]acetohydrazide","","- C12 H12 N6 O3 -","- C12 H12 N6 O3 -","- C48 H48 N24 O12 -","4","1","KY3160","Oliveira, Ana P. A.; Ferreira, Isabella P.; Despaigne, Angel A. Recio; da Silva, Jeferson G.; Vieira, Ana Carolina S.; Santos, Mariana S.; Alexandre-Moreira, Magna S.; Diniz, Renata; Beraldo, Heloisa","Structural studies and antileishmanial activity of 2-acetylpyridine and 2-benzoylpyridine nitroimidazole-derived hydrazones","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001529","","x-ray","0.71073","MoKα","","0.058","0.0406","","","0.0985","0.1129","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","213660","2020-10-21","18:00:00",""
"2021516","12.189","0.001","18.7185","0.0011","12.4701","0.0009","90","","106.612","0.008","90","","2726.4","0.4","270","2","270","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","2-Acetylpyridine-2-nitroimidazole hydrazone","2-(2-Nitro-1<i>H</i>-imidazol-1-yl)-<i>N</i>'-[1-(pyridin-2-\ yl)ethylidene]acetohydrazide","","- C12 H12 N6 O3 -","- C12 H12 N6 O3 -","- C96 H96 N48 O24 -","8","1","KY3160","Oliveira, Ana P. A.; Ferreira, Isabella P.; Despaigne, Angel A. Recio; da Silva, Jeferson G.; Vieira, Ana Carolina S.; Santos, Mariana S.; Alexandre-Moreira, Magna S.; Diniz, Renata; Beraldo, Heloisa","Structural studies and antileishmanial activity of 2-acetylpyridine and 2-benzoylpyridine nitroimidazole-derived hydrazones","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001529","","x-ray","0.71073","MoKα","","0.0709","0.0442","","","0.104","0.1192","","","","","","1.052","","","","has coordinates,has Fobs","213660","2020-10-21","18:00:00",""
"2021517","13.1965","0.0005","14.0718","0.0006","8.9747","0.0005","90","","92.596","0.004","90","","1664.88","0.13","270","2","270","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(<i>Z</i>)-2-Benzoylpyridine-4-nitroimidazole hydrazone","(<i>Z</i>)-2-(2-Nitro-1<i>H</i>-imidazol-1-yl)-<i>N</i>'-[(phenyl)(pyridin-2-yl)methylidene]acetohydrazide","","- C17 H14 N6 O3 -","- C17 H14 N6 O3 -","- C68 H56 N24 O12 -","4","1","KY3160","Oliveira, Ana P. A.; Ferreira, Isabella P.; Despaigne, Angel A. Recio; da Silva, Jeferson G.; Vieira, Ana Carolina S.; Santos, Mariana S.; Alexandre-Moreira, Magna S.; Diniz, Renata; Beraldo, Heloisa","Structural studies and antileishmanial activity of 2-acetylpyridine and 2-benzoylpyridine nitroimidazole-derived hydrazones","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001529","","x-ray","0.71073","MoKα","","0.0748","0.0471","","","0.117","0.1341","","","","","","1.037","","","","has coordinates,has Fobs","213660","2020-10-21","18:00:00",""
"2021518","5.8656","0.0004","10.3304","0.0012","13.7224","0.0016","74.736","0.01","88.725","0.008","87.006","0.008","801.04","0.15","270","2","270","2","","","","","","","","4","P -1","-P 1","2","(<i>E</i>)-2-Benzoylpyridine-4-nitroimidazole hydrazone","(<i>E</i>)-2-(2-Nitro-1<i>H</i>-imidazol-1-yl)-<i>N</i>'-[(phenyl)(pyridin-2-yl)methylidene]acetohydrazide","","- C17 H14 N6 O3 -","- C17 H14 N6 O3 -","- C34 H28 N12 O6 -","2","1","KY3160","Oliveira, Ana P. A.; Ferreira, Isabella P.; Despaigne, Angel A. Recio; da Silva, Jeferson G.; Vieira, Ana Carolina S.; Santos, Mariana S.; Alexandre-Moreira, Magna S.; Diniz, Renata; Beraldo, Heloisa","Structural studies and antileishmanial activity of 2-acetylpyridine and 2-benzoylpyridine nitroimidazole-derived hydrazones","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001529","","x-ray","0.71073","MoKα","","0.1032","0.0601","","","0.1383","0.166","","","","","","1.035","","","","has coordinates,has Fobs","213660","2020-10-21","18:00:00",""
"2021519","9.446","0.0013","19.783","0.003","11.0766","0.0015","90","","93.821","0.003","90","","2065.3","0.5","296","2","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(3-<i>tert</i>-Butyl-5-chloro-4-hydroxyphenyl)-2-chloro-3-ethoxy-1-phenylpropan-1-one","","- C21 H24 Cl2 O3 -","- C21 H24 Cl2 O3 -","- C84 H96 Cl8 O12 -","4","1","LF3083","Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T.","Hydrogen and halogen bonding in the haloetherification products in chalcone","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001025","","","0.71073","MoKα","","0.0761","0.0528","","","0.1449","0.159","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","213721","2020-10-21","18:00:00",""
"2021520","9.6343","0.0005","19.5472","0.001","10.9965","0.0006","90","","91.584","0.002","90","","2070.11","0.19","296","2","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-methoxy-1-phenylpropan-1-one","","- C20 H22 Br2 O3 -","- C20 H22 Br2 O3 -","- C80 H88 Br8 O12 -","4","1","LF3083","Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T.","Hydrogen and halogen bonding in the haloetherification products in chalcone","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001025","","","0.71073","MoKα","","0.0764","0.0417","","","0.1059","0.1165","","","","","","1.043","","","","has coordinates,has Fobs","213721","2020-10-21","18:00:00",""
"2021521","9.6342","0.0004","19.8082","0.0008","11.1545","0.0005","90","","94.076","0.001","90","","2123.3","0.16","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-ethoxy-1-phenylpropan-1-one","","- C21 H24 Br2 O3 -","- C21 H24 Br2 O3 -","- C84 H96 Br8 O12 -","4","1","LF3083","Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T.","Hydrogen and halogen bonding in the haloetherification products in chalcone","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001025","","","0.71073","MoKα","","0.0516","0.0366","","","0.0844","0.0905","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","213721","2020-10-21","18:00:00",""
"2021522","18.178","0.0007","9.3386","0.0005","28.9009","0.0018","90","","99.44","0.005","90","","4839.7","0.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Di-<i>tert</i>-butyl 2,2'-[diselane-1,2-diylbis(2,1-phenylene)]dicarbamate","","- C22 H28 N2 O4 Se2 -","- C22 H28 N2 O4 Se2 -","- C176 H224 N16 O32 Se16 -","8","1","FN3298","Raju, Saravanan; Butcher, Ray J.; Singh, Harkesh B.","Isolation and structure of an 18-membered macrocycle containing two diselenide linkages and its precursor","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002341","","","0.71073","MoKα","","0.0761","0.0535","","","0.0997","0.1071","","","","","","1.128","","","","has coordinates,has Fobs","213722","2020-10-21","18:00:00",""
"2021523","9.4865","0.0003","9.741","0.0002","11.2789","0.0003","101","0.002","108.394","0.002","105.264","0.002","910.42","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","10,27-Di-<i>tert</i>-butyl 11,28-dioxo-2,3,19,20-tetraselena-10,12,27,29-tetraazapentacyclo[28.4.0.0^4,9^.0^13,18^.0^21,26^]tetratriaconta-1(30),4(9),5,7,13,15,17,21,23,25,31,33-dodecaene-10,27-dicarboxylate","","- C36 H34 N4 O6 Se4 -","- C36 H34 N4 O6 Se4 -","- C36 H34 N4 O6 Se4 -","1","0.5","FN3298","Raju, Saravanan; Butcher, Ray J.; Singh, Harkesh B.","Isolation and structure of an 18-membered macrocycle containing two diselenide linkages and its precursor","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002341","","","0.71073","MoKα","","0.0332","0.0258","","","0.062","0.0651","","","","","","1.051","","","","has coordinates,has Fobs","213722","2020-10-21","18:00:00",""
"2021524","6.0127","0.0012","12.056","0.002","9.962","0.002","90","","90.43","0.03","90","","722.1","0.2","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","Poly[(2-azaniumylethyl)trimethylphosphanium [tetra-μ-bromido-plumbate(II)]]","","- C5 H16 Br4 N P Pb -","- C5 H16 Br4 N P Pb -","- C10 H32 Br8 N2 P2 Pb2 -","2","1","KU3234","Cheng, Ling; Cao, Yingjie","A two-dimensional organic‒inorganic hybrid perovskite-type semiconductor: poly[(2-azaniumylethyl)trimethylphosphanium [tetra-μ-bromido-plumbate(II)]]","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619001712","","","0.71073","MoKα","","0.0404","0.0374","","","0.0812","0.0826","","","","","","1.102","","","","has coordinates,has Fobs","213785","2020-10-21","18:00:00",""
"2021525","7.6599","0.0009","7.8079","0.0008","10.014","0.0012","94.487","0.009","108.668","0.011","97.565","0.009","557.83","0.12","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","(5-Amino-3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-1-yl)(2-fluorophenyl)methanon","","- C10 H9 F N4 O S -","- C10 H9 F N4 O S -","- C20 H18 F2 N8 O2 S2 -","2","1","YO3062","Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Becerra, Diana; Castillo, Juan-Carlos; Kennedy, Alan R.; Macías, Mario A.","Catalyst- and solvent-free synthesis of 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide through a microwave-assisted Fries rearrangement: X-ray structural and theoretical studies","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002572","","","0.71073","MoKα","","0.0491","0.0424","","","0.11","0.1164","","","","","","0.892","","","","has coordinates,has disorder,has Fobs","213850","2020-10-21","18:00:00",""
"2021526","5.0509","0.0011","26.64","0.005","8.0251","0.0016","90","","94.12","0.02","90","","1077","0.4","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2-Fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide","","- C10 H9 F N4 O S -","- C10 H9 F N4 O S -","- C40 H36 F4 N16 O4 S4 -","4","1","YO3062","Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Becerra, Diana; Castillo, Juan-Carlos; Kennedy, Alan R.; Macías, Mario A.","Catalyst- and solvent-free synthesis of 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide through a microwave-assisted Fries rearrangement: X-ray structural and theoretical studies","Acta Crystallographica Section C","2019","75","3","","","10.1107/S2053229619002572","","","0.71073","MoKα","","0.1032","0.0711","","","0.2253","0.2371","","","","","","1.103","","","","has coordinates,has Fobs","213850","2020-10-21","18:00:00",""
"2021527","27.1721","0.0015","9.7995","0.0006","16.3477","0.0009","90","","90","","90","","4353","0.4","153","2","153","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)]-μ~3~-2,4,6-tris(pyridin-4-yl)-1,3,5-triazine-κ^3^<i>N</i>^2^:<i>N</i>^4^:<i>N</i>^6^]","","- C18 H12 Cd N8 O6 -","- C18 H12 Cd N8 O6 -","- C144 H96 Cd8 N64 O48 -","8","1","YF3167","Liu, Jian-Jun; Li, Li-Zhi; Chen, Chun-Ping; Wei, Jin-Zhong; Cheng, Fei-Xiang","A fourfold interpenetrating cadmium(II) metal‒organic framework based on 2,4,6-tris(pyridin-4-yl)-1,3,5-triazine with reversible photochromic properties","Acta Crystallographica Section C","2019","75","3","372","377","10.1107/S2053229619002663","","","0.71073","MoKα","","0.0403","0.0294","","","0.0671","0.0717","","","","","","1.033","","","","has coordinates,has Fobs","213876","2020-10-21","18:00:00",""
"2021528","13.41","0.0005","15.5455","0.0005","31.157","0.0011","90","","98.743","0.0014","90","","6419.7","0.4","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis[μ-(4,8-di-<i>tert</i>-butyl-2,10-dimethoxydibenzo[<i>d</i>,<i>f</i>]\ [1,3,2]dioxaphosphepin-6-yl)oxy]-1:2κ^2^<i>P</i>:\ <i>O</i>;\ 1:2κ^2^<i>O</i>:<i>P</i>-bis{[6-([1,1'-biphenyl]-2-yloxy)-4,8-di-<i>tert</i>-\ butyl-2,10-dimethoxydibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-\ κ<i>P</i>]carbonylrhodium} toluene tatrasolvate","","- C142 H162 O22 P4 Rh2 -","- C142 H162 O22 P4 Rh2 -","- C284 H324 O44 P8 Rh4 -","2","0.5","QF3023","Selent, Detlef; Spannenberg, Anke; Kubis, Christoph; Börner, Armin","A dinuclear phosphite rhodium(I) complex obtained by syngas treatment of a Rh/hydroxy phosphonite olefin hydroformylation precatalyst","Acta Crystallographica Section C","2019","75","4","398","401","10.1107/S2053229619002730","","","0.71073","MoKα","","0.0425","0.0353","","","0.087","0.0929","","","","","","1.031","","","","has coordinates,has Fobs","214913","2020-10-21","18:00:00",""
"2021529","9.6321","0.0013","9.8793","0.0011","12.826","0.002","95.806","0.01","108.52","0.011","112.895","0.007","1030.2","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Tetraethylammonium <i>fac</i>-(benzhydroxamato-κ^2^<i>O</i>,<i>O</i>')bromidotricarbonylrhenate(I)","","- C18 H26 Br N2 O5 Re -","- C18 H26 Br N2 O5 Re -","- C36 H52 Br2 N4 O10 Re2 -","2","1","FN3295","Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier","Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy","Acta Crystallographica Section C","2019","75","4","378","387","10.1107/S2053229619002717","","","0.71073","MoKα","","0.0221","0.0207","","","0.0488","0.0494","","","","","","1.035","","","","has coordinates","214915","2020-10-21","18:00:00",""
"2021530","10.5209","0.0015","11.9365","0.0017","12.4455","0.0017","108.277","0.007","102.745","0.007","104.252","0.007","1361","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","<i>fac</i>-Aquatricarbonyl(4-oxo-2-phenylchromen-3-olato-\ κ^2^<i>O</i>,<i>O</i>')rhenium(I)‒3-hydroxyflavone (1/1)","","- C33 H21 O10 Re -","- C33 H21 O10 Re -","- C66 H42 O20 Re2 -","2","1","FN3295","Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier","Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy","Acta Crystallographica Section C","2019","75","4","378","387","10.1107/S2053229619002717","","","0.71073","MoKα","","0.033","0.0273","","","0.058","0.0604","","","","","","1.059","","","","has coordinates","214915","2020-10-21","18:00:00",""
"2021531","5.3502","0.0006","11.3531","0.0014","18.063","0.002","90","","90","","90","","1097.2","0.2","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","3-Hydroxyflavone","2-Phenylchromen-4-one","","- C15 H10 O3 -","- C15 H10 O3 -","- C60 H40 O12 -","4","1","FN3295","Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier","Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy","Acta Crystallographica Section C","2019","75","4","378","387","10.1107/S2053229619002717","","","0.71073","MoKα","","0.0392","0.0341","","","0.0802","0.0835","","","","","","1.066","","","","has coordinates,has Fobs","214915","2020-10-21","18:00:00",""
"2021532","8.898","0.0005","13.0356","0.0008","46.455","0.003","90","","90","","90","","5388.4","0.6","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Benzyldimethyl{3-[(1-oxotetradecyl)amino]propyl}ammonium chloride monohydrate","","- C26 H49 Cl N2 O2 -","- C26 H49 Cl N2 O2 -","- C208 H392 Cl8 N16 O16 -","8","1","CU3137","Dolgushin, Fedor M.; Goloveshkin, Alexander S.; Ananyev, Ivan V.; Osintseva, Svetlana V.; Torubaev, Yury V.; Krylov, Sergey S.; Golub, Alexandre S.","Interplay of noncovalent interactions in antiseptic quaternary ammonium surfactant Miramistin","Acta Crystallographica Section C","2019","75","4","402","411","10.1107/S2053229619002961","","","0.71073","MoKα","","0.0723","0.0471","","","0.1061","0.1224","","","","","","1.041","","","","has coordinates,has Fobs","214916","2020-10-21","18:00:00",""
"2021533","10.5258","0.0005","11.9908","0.0006","13.0098","0.0007","113.097","0.004","90.217","0.004","99.529","0.004","1485.26","0.14","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Tetrakis{μ-2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^2^<i>O</i>:<i>O</i>'}bis(methanol-κ<i>O</i>)copper(II)","","- C58 H48 Cl8 Cu2 N4 O10 -","- C58 H48 Cl8 Cu2 N4 O10 -","- C58 H48 Cl8 Cu2 N4 O10 -","1","0.5","QF3021","Hamamci Alisir, Sevim; Dege, Necmi; Tapramaz, Recep","Synthesis, crystal structures and characterizations of three new copper(II) complexes including anti-inflammatory diclofenac","Acta Crystallographica Section C","2019","75","4","388","397","10.1107/S2053229619001827","","","0.71073","MoKα","","0.0484","0.035","","","0.0877","0.0915","","","","","","0.982","","","","has coordinates,has Fobs","214918","2020-10-21","18:00:00",""
"2021534","15.1741","0.0007","7.9241","0.0002","16.3037","0.0008","90","","98.073","0.004","90","","1940.95","0.14","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^2^<i>O</i>,<i>O</i>'}bis(1-vinyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)","","- C38 H32 Cl4 Cu N6 O4 -","- C38 H32 Cl4 Cu N6 O4 -","- C76 H64 Cl8 Cu2 N12 O8 -","2","0.5","QF3021","Hamamci Alisir, Sevim; Dege, Necmi; Tapramaz, Recep","Synthesis, crystal structures and characterizations of three new copper(II) complexes including anti-inflammatory diclofenac","Acta Crystallographica Section C","2019","75","4","388","397","10.1107/S2053229619001827","","","0.71073","MoKα","","0.0791","0.0555","","","0.159","0.1712","","","","","","1.034","","","","has coordinates,has Fobs","214918","2020-10-21","18:00:00",""
"2021535","7.6526","0.0004","7.5494","0.0005","31.071","0.002","90","","96.277","0.005","90","","1784.29","0.19","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^2^<i>O</i>,<i>O</i>'}bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)","","- C34 H28 Cl4 Cu N6 O4 -","- C34 H28 Cl4 Cu N6 O4 -","- C68 H56 Cl8 Cu2 N12 O8 -","2","0.5","QF3021","Hamamci Alisir, Sevim; Dege, Necmi; Tapramaz, Recep","Synthesis, crystal structures and characterizations of three new copper(II) complexes including anti-inflammatory diclofenac","Acta Crystallographica Section C","2019","75","4","388","397","10.1107/S2053229619001827","","","0.71073","MoKα","","0.0946","0.0621","","","0.1683","0.1852","","","","","","1.004","","","","has coordinates,has Fobs","214918","2020-10-21","18:00:00",""
"2021538","7.2329","0.0005","12.4405","0.0007","14.7468","0.0008","82.507","0.004","79.385","0.006","86.828","0.005","1292.42","0.14","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Adeninium salicylate monohydrate","","- C12 H13 N5 O4 -","- C12 H13 N5 O4 -","- C48 H52 N20 O16 -","4","2","KY3165","Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan","The salt‒cocrystal spectrum in salicylic acid‒adenine: the influence of crystal structure on proton-transfer balance","Acta Crystallographica Section C","2019","75","4","412","421","10.1107/S2053229619003127","","","0.71073","MoKα","","0.1481","0.0662","","","0.1033","0.1239","","","","","","1","","","","has coordinates,has Fobs","214919","2020-10-21","18:00:00",""
"2021539","22.335","0.002","4.8497","0.0004","31.567","0.003","90","","109.936","0.009","90","","3214.4","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Adeninium salicylate‒adenine‒salicylic acid‒water (1/2/1/2)","","- C29 H31 N15 O8 -","- C29 H31 N15 O8 -","- C116 H124 N60 O32 -","4","1","KY3165","Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan","The salt‒cocrystal spectrum in salicylic acid‒adenine: the influence of crystal structure on proton-transfer balance","Acta Crystallographica Section C","2019","75","4","412","421","10.1107/S2053229619003127","","","0.71073","MoKα","","0.1692","0.0746","","","0.0904","0.1081","","","","","","1.003","","","","has coordinates,has Fobs","214919","2020-10-21","18:00:00",""
"2021540","10.7276","0.0013","11.6173","0.0014","12.524","0.002","103.051","0.002","110.504","0.002","106.834","0.002","1302.7","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[dysprosium(III)-μ~2~-(benzene-1,2-dicarboxylato)-μ~2~-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate]","","- C30 H20 Dy N3 O7 -","- C30 H18 Dy N3 O7 -","- C60 H36 Dy2 N6 O14 -","2","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0308","0.0289","","","0.083","0.0843","","","","","","1.071","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021541","10.7235","0.0012","11.6222","0.0013","12.515","0.002","102.97","0.002","110.498","0.002","106.944","0.002","1301.5","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-poly[[holmium(III)-μ~2~-(benzene-1,2-dicarboxylato)-μ~2~-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate]","","- C30 H20 Ho N3 O7 -","- C30 H18 Ho N3 O7 -","- C60 H36 Ho2 N6 O14 -","2","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0278","0.0252","","","0.0635","0.0651","","","","","","1.064","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021542","10.7193","0.0018","11.6076","0.0019","12.511","0.003","102.958","0.004","110.528","0.003","106.984","0.002","1298.2","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[erbium(III)-μ~2~-(benzene-1,2-dicarboxylato)-μ~2~-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate]","","- C30 H20 Er N3 O7 -","- C30 H18 Er N3 O7 -","- C60 H36 Er2 N6 O14 -","2","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0435","0.0358","","","0.0904","0.0948","","","","","","1.03","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021543","10.6397","0.0008","21.2984","0.0017","11.1255","0.0009","90","","97.14","0.001","90","","2501.6","0.3","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis(μ~2~-benzene-1,3-dicarboxylato)bis[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]digadolinium(III)]","","- C60 H36 Gd2 N6 O12 -","- C60 H36 Gd2 N6 O12 -","- C120 H72 Gd4 N12 O24 -","2","0.5","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0197","0.0179","","","0.0426","0.0433","","","","","","1.043","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021544","10.5699","0.0009","21.2378","0.0019","11.0639","0.001","90","","96.664","0.001","90","","2466.9","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis(μ~2~-benzene-1,3-dicarboxylato)bis[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]diholmium(III)]","","- C60 H36 Ho2 N6 O12 -","- C60 H36 Ho2 N6 O12 -","- C120 H72 Ho4 N12 O24 -","2","0.5","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0232","0.0196","","","0.0442","0.0456","","","","","","1.029","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021545","10.5716","0.0009","21.2401","0.0017","11.0692","0.0009","90","","96.583","0.001","90","","2469.1","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis(μ~2~-benzene-1,3-dicarboxylato)bis[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]dierbium(III)]","","- C60 H36 Er2 N6 O12 -","- C60 H36 Er2 N6 O12 -","- C120 H72 Er4 N12 O24 -","2","0.5","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.029","0.0274","","","0.0655","0.0664","","","","","","1.066","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021546","24.95","0.003","10.1942","0.0012","20.145","0.002","90","","96.748","0.002","90","","5088.3","1","296","2","296","2","","","","","","","","5","C 1 2/c 1","-P 2yc","15","","Poly[(μ~2~-benzene-1,4-dicarboxylato)[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]dysprosium(III)]","","- C30 H18 Dy N3 O6 -","- C30 H18 Dy N3 O6 -","- C240 H144 Dy8 N24 O48 -","8","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.041","0.0308","","","0.0755","0.0805","","","","","","1.065","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021547","24.914","0.005","10.208","0.002","20.132","0.004","90","","96.64","0.003","90","","5085.7","1.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-P 2yc","15","","Poly[(μ~2~-benzene-1,4-dicarboxylato)[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]holmium(III)]","","- C30 H18 Ho N3 O6 -","- C30 H18 Ho N3 O6 -","- C240 H144 Ho8 N24 O48 -","8","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0649","0.0416","","","0.0811","0.0887","","","","","","1.031","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021548","24.8569","0.0019","10.2084","0.0008","20.1195","0.0016","90","","96.467","0.001","90","","5072.8","0.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-P 2yc","15","","Poly[(μ~2~-benzene-1,4-dicarboxylato)[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]erbium(III)]","","- C30 H18 Er N3 O6 -","- C30 H18 Er N3 O6 -","- C240 H144 Er8 N24 O48 -","8","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0236","0.0201","","","0.0462","0.0475","","","","","","1.04","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021549","24.689","0.002","10.2783","0.0009","20.0241","0.0018","90","","96.362","0.001","90","","5050","0.8","296","2","296","2","","","","","","","","5","C 1 2/c 1","-P 2yc","15","","Poly[(μ~2~-benzene-1,4-dicarboxylato)[μ~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]ytterbiumIII)]","","- C30 H18 N3 O6 Yb -","- C30 H18 N3 O6 Yb -","- C240 H144 N24 O48 Yb8 -","8","1","QP3023","Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin","Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands","Acta Crystallographica Section C","2019","75","4","422","432","10.1107/S2053229619003437","","","0.71073","MoKα","","0.0279","0.0259","","","0.0678","0.0691","","","","","","1.066","","","","has coordinates,has Fobs","214914","2020-10-21","18:00:00",""
"2021550","12.4355","0.0003","21.6501","0.0004","11.9462","0.0003","90","","115.364","0.004","90","","2906.24","0.15","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","[μ-Bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]bis{[bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]cobalt(III)} acetonitrile tetrasolvate","{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}bis({6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}cobalt(III)) acetonitrile tetrasolvate","","- C62 H66 Co2 N10 O12 -","- C62 H66 Co2 N10 O12 -","- C124 H132 Co4 N20 O24 -","2","0.5","KY3166","Vráblová, Anna; Černák, Juraj; Falvello, Larry R.; Tomás, Milagros","Polymorphism of the dinuclear Co^III^‒Schiff base complex [Co~2~(<i>o</i>-van-en)~3~]·4CH~3~CN (<i>o</i>-van-en is a salen-type ligand)","Acta Crystallographica Section C","2019","75","4","433","442","10.1107/S2053229619003115","","","0.71073","MoKα","","0.0707","0.045","","","0.0954","0.1063","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","214920","2020-10-21","18:00:00",""
"2021551","10.4971","0.0005","11.6195","0.0005","13.7158","0.0006","70.471","0.004","71.667","0.004","72.466","0.004","1460.26","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","[μ-Bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]bis{[bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]cobalt(III)} acetonitrile tetrasolvate","{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}bis({6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}cobalt(III)) acetonitrile tetrasolvate","","- C62 H66 Co2 N10 O12 -","- C62 H66 Co2 N10 O12 -","- C62 H66 Co2 N10 O12 -","1","0.5","KY3166","Vráblová, Anna; Černák, Juraj; Falvello, Larry R.; Tomás, Milagros","Polymorphism of the dinuclear Co^III^‒Schiff base complex [Co~2~(<i>o</i>-van-en)~3~]·4CH~3~CN (<i>o</i>-van-en is a salen-type ligand)","Acta Crystallographica Section C","2019","75","4","433","442","10.1107/S2053229619003115","","","0.71073","MoKα","","0.0466","0.0373","","","0.089","0.0941","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","214920","2020-10-21","18:00:00",""
"2021552","9.1819","0.0004","18.0782","0.0007","11.7932","0.0005","90","","102.977","0.004","90","","1907.58","0.14","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole}copper(II)] bis(methanesulfonate) tetrahydrate]","","- C28 H38 Cu N12 O10 S4 -","- C28 H38 Cu N12 O10 S4 -","- C56 H76 Cu2 N24 O20 S8 -","2","0.5","YP3177","Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping","The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole","Acta Crystallographica Section C","2019","75","4","443","450","10.1107/S2053229619003747","","x-ray","1.54184","CuKα","","0.0557","0.0422","","","0.1276","0.1433","","","","","","1.119","","","","has coordinates,has Fobs","214917","2020-10-21","18:00:00",""
"2021553","9.6589","0.0003","23.1463","0.0005","15.5643","0.0004","90","","104.305","0.003","90","","3371.79","0.16","150","0.1","150","0.1","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[copper(II)-bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazole}] bis(perchlorate) monohydrate]","","- C26 H26 Cl2 Cu N12 O9 S2 -","- C26 H26 Cl2 Cu N12 O9 S2 -","- C104 H104 Cl8 Cu4 N48 O36 S8 -","4","1","YP3177","Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping","The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole","Acta Crystallographica Section C","2019","75","4","443","450","10.1107/S2053229619003747","","x-ray","1.54184","CuKα","","0.077","0.0613","","","0.1657","0.1821","","","","","","1.029","","","","has coordinates,has Fobs","214917","2020-10-21","18:00:00",""
"2021554","9.5651","0.0005","12.6688","0.0006","15.2716","0.0006","85.727","0.004","80.36","0.004","76.734","0.004","1774.51","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[copper(II)-bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazole}] dinitrate methanol disolvate]","","- C28 H32 Cu N14 O8 S2 -","- C28 H32 Cu N14 O8 S2 -","- C56 H64 Cu2 N28 O16 S4 -","2","1","YP3177","Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping","The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole","Acta Crystallographica Section C","2019","75","4","443","450","10.1107/S2053229619003747","","x-ray","0.71073","MoKα","","0.0624","0.0461","","","0.1129","0.1257","","","","","","1.03","","","","has coordinates,has Fobs","214917","2020-10-21","18:00:00",""
"2021555","10.2037","0.0003","9.1372","0.0003","17.9981","0.0005","90","","92.26","0.001","90","","1676.72","0.09","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Diphenyl (3,4-difluorophenyl)phosphoramidate","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C72 H56 F8 N4 O12 P4 -","4","1","JX3028","Hasija, Avantika; Chopra, Deepak","Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative","Acta Crystallographica Section C","2019","75","4","451","461","10.1107/S2053229619003589","","","0.71073","MoKα","","0.0323","0.0298","","","0.0781","0.0798","","","","","","1.056","","","","has coordinates,has Fobs","214921","2020-10-21","18:00:00",""
"2021556","35.0582","0.0008","7.2554","0.0001","13.3647","0.0003","90","","90","","90","","3399.46","0.12","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","Diphenyl (3,4-difluorophenyl)phosphoramidate","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C144 H112 F16 N8 O24 P8 -","8","2","JX3028","Hasija, Avantika; Chopra, Deepak","Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative","Acta Crystallographica Section C","2019","75","4","451","461","10.1107/S2053229619003589","","","0.71073","MoKα","","0.0696","0.0516","","","0.1078","0.1151","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","214921","2020-10-21","18:00:00",""
"2021557","24.368","0.003","14.7921","0.0018","33.349","0.004","90","","103.63","0.005","90","","11682","2","183","2","183","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) chloride benzene monosolvate","","- C64 H58 Au Cl N4 O4 -","- C64 H58 Au Cl N4 O4 -","- C512 H464 Au8 Cl8 N32 O32 -","8","1","FN3296","Selvakumar, Jayaraman; Miles, Meredith H.; Grossie, David A.; Arumugam, Kuppuswamy","Synthesis and molecular structure of biologically significant bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) complexes with chloride and dichloridoaurate counter-ions","Acta Crystallographica Section C","2019","75","4","462","468","10.1107/S2053229619003292","","","0.71073","MoKα","","0.0747","0.05","","","0.1079","0.1189","","","","","","1.003","","","","has coordinates,has disorder,has Fobs","214404","2020-10-21","18:00:00",""
"2021558","11.9236","0.0011","15.1244","0.0014","18.4014","0.0016","100.46","0.003","105.164","0.003","103.994","0.003","2999.8","0.5","183","2","183","2","","","","","","","","6","P -1","-P 1","2","","Bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) dichloridaurate(I) dichloromethane disolvate","","- C60 H56 Au2 Cl6 N4 O4 -","- C60 H56 Au2 Cl6 N4 O4 -","- C120 H112 Au4 Cl12 N8 O8 -","2","1","FN3296","Selvakumar, Jayaraman; Miles, Meredith H.; Grossie, David A.; Arumugam, Kuppuswamy","Synthesis and molecular structure of biologically significant bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) complexes with chloride and dichloridoaurate counter-ions","Acta Crystallographica Section C","2019","75","4","462","468","10.1107/S2053229619003292","","","0.71073","MoKα","","0.0701","0.0518","","","0.1296","0.138","","","","","","0.99","","","","has coordinates,has Fobs","214404","2020-10-21","18:00:00",""
"2021559","11.507","0.004","12.853","0.005","15.795","0.006","90","","110.602","0.005","90","","2186.7","1.4","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","[Pentaaquacobalt(III)]-μ-aspartato-[γ-octamolybdato]-μ-aspartato- [pentaaquacobalt(III)]","","- C8 H40 Co2 Mo8 N2 O48 -","- C8 H40 Co2 Mo8 N2 O48 -","- C16 H80 Co4 Mo16 N4 O96 -","2","0.5","JX3036","Tahmasebi, Morteza; Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Mague, Joel T.; Bauzá, Antonio; Frontera, Antonio","An inorganic‒organic hybrid supramolecular framework based on the γ-[Mo~8~O~26~]^4{-^} cluster and cobalt complex of aspartic acid: X-ray structure and DFT study","Acta Crystallographica Section C","2019","75","4","469","477","10.1107/S2053229619004029","","","0.71073","MoKα","","0.0363","0.0297","","","0.0761","0.0777","","","","","","1.034","","","","has coordinates,has Fobs","214432","2020-10-21","18:00:00",""
"2021561","9.5199","0.0003","8.67","0.0002","9.5471","0.0003","90","","119.158","0.005","90","","688.14","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Sodium zinc aluminium phosphate","Sodium zinc aluminium bis(phosphate)","","- Al Na O8 P2 Zn -","- Al Na O8 P2 Zn -","- Al4 Na4 O32 P8 Zn4 -","4","1","FN3303","Yakubovich, Olga; Kiriukhina, Galina; Volkov, Anatoliy; Dimitrova, Olga","The rich crystal chemistry of the <i>AMM</i>'(PO~4~)~2~ morphotropic series: NaZnAl(PO~4~)~2~, the first Na representative with a new structure type","Acta Crystallographica Section C","2019","75","5","514","522","10.1107/S2053229619004327","","","0.71073","MoKα","","0.0436","0.0366","","","0.0679","0.0702","","","","","","1.211","","","","has coordinates,has Fobs","215658","2020-10-21","18:00:00",""
"2021562","15.7821","0.0013","16.2877","0.0014","19.1051","0.0015","90","","104.457","0.003","90","","4755.5","0.7","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ<i>O</i>)copper(II)]-μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>'] nitrate]","","- C23 H24 Cu N6 O7 -","- C23 H24 Cu N6 O7 -","- C184 H192 Cu8 N48 O56 -","8","2","SK3718","Bhat, Satish Shantaram; Shivalingegowda, Naveen; Revankar, Vidyanand Krishna; Kawade, Vitthal Ajinath; Butcher, Ray J.; Lokanath, Neratur Krishnappagowda","One-dimensional copper(II) coordination polymers based on 1,3-bis(pyridin-4-yl)propane and diimine ligands","Acta Crystallographica Section C","2019","75","5","496","503","10.1107/S2053229619004042","","","1.54178","CuKα","","0.0609","0.0525","","","0.1436","0.1509","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","215661","2020-10-21","18:00:00",""
"2021563","16.0181","0.0008","15.8775","0.0008","20.0316","0.0009","90","","106.14","0.002","90","","4893.8","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[[aqua(nitrato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>'] nitrate]","","- C25 H24 Cu N6 O7 -","- C25 H24 Cu N6 O7 -","- C200 H192 Cu8 N48 O56 -","8","2","SK3718","Bhat, Satish Shantaram; Shivalingegowda, Naveen; Revankar, Vidyanand Krishna; Kawade, Vitthal Ajinath; Butcher, Ray J.; Lokanath, Neratur Krishnappagowda","One-dimensional copper(II) coordination polymers based on 1,3-bis(pyridin-4-yl)propane and diimine ligands","Acta Crystallographica Section C","2019","75","5","496","503","10.1107/S2053229619004042","","","1.54178","CuKα","","0.0922","0.0785","","","0.1988","0.2119","","","","","","1.047","","","","has coordinates,has Fobs","215661","2020-10-21","18:00:00",""
"2021564","11.622","0.005","12.346","0.006","18.669","0.009","90","","92.13","0.03","90","","2677","2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[{μ~2~-bis[4-(2-methyl-1<i>H</i>-imidazol-1-yl)phenyl] ether-κ^2^<i>N</i>^3^:<i>N</i>^3'^}(μ~2~-furan-2,5-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^5^)zinc(II)] 1.76-hydrate]","","- C26 H23.52 N4 O7.76 Zn -","- C26 H23.52 N4 O7.76 Zn -","- C104 H94.08 N16 O31.04 Zn4 -","4","1","YO3061","Chen, Hui-Ru","A fourfold interpenetrating diamond-like three-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties","Acta Crystallographica Section C","2019","75","5","504","507","10.1107/S2053229619004303","","","0.71073","MoKα","","0.0337","0.0285","","","0.0768","0.079","","","","","","1.053","","","","has coordinates,has Fobs","215662","2020-10-21","18:00:00",""
"2021565","17.8173","0.0004","18.0361","0.0004","18.0674","0.0004","105.211","0.002","93.579","0.002","100.586","0.002","5469.7","0.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","Tris[μ-bis(1<i>H</i>-imidazol-1-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]-<i>triangulo</i>-tris[(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')palladium(II)] hexakis(hexafluoridophosphate) acetonitrile heptasolvate","","- C80 H75 F36 N25 P6 Pd3 -","- C80 H75 F36 N25 P6 Pd3 -","- C160 H150 F72 N50 P12 Pd6 -","2","1","QP3020","Daran, Jean-Claude; Gimeno, Nicolas; Gouygou, Maryse; Volkman, Jérôme","A triangular palladium(II) supramolecular coordination complex based on 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene and (2,2'-bipyridyl)palladium(II) nitrate: synthesis and crystal structure","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619004212","","x-ray","0.71073","MoKα","","0.0668","0.0514","","","0.1395","0.1489","","","","","","1.102","","","","has coordinates,has disorder,has Fobs","214563","2020-10-21","18:00:00",""
"2021566","13.5997","0.0006","9.0354","0.0004","16.5974","0.0008","90","","108.646","0.002","90","","1932.42","0.15","300","2","300.39","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Benzoylmetronidazole‒benzoic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒benzoic acid (1/1)","","- C20 H19 N3 O6 -","- C20 H19 N3 O6 -","- C80 H76 N12 O24 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","1.54178","CuKα","","0.0653","0.0454","","","0.1045","0.1297","","","","","","1.07","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021567","8.5105","0.0008","22.387","0.002","11.7752","0.0011","90","","108.664","0.004","90","","2125.5","0.3","300","2","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoylmetronidazole‒β-naphthol (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒β-naphthol (1/1)","","- C23 H21 N3 O5 -","- C23 H21 N3 O5 -","- C92 H84 N12 O20 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","1.54178","CuKα","","0.0798","0.0584","","","0.1554","0.1932","","","","","","1.061","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021568","9.1309","0.0004","11.1274","0.0004","11.8538","0.0005","107.365","0.001","103.27","0.001","110.091","0.001","1002.73","0.07","300","2","300","","","","","","","","","4","P -1","-P 1","2","Benzoylmetronidazole‒4-methoxybenzoic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒4-methoxybenzoic acid (1/1)","","- C21 H21 N3 O7 -","- C21 H21 N3 O7 -","- C42 H42 N6 O14 -","2","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0689","0.0586","","","0.1509","0.1647","","","","","","1.049","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021569","21.0988","0.0013","8.4322","0.0005","12.0341","0.0008","90","","99.505","0.002","90","","2111.6","0.2","300","2","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoylmetronidazole‒3,5-dinitrobenzoic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒3,5-dinitrobenzoic acid (1/1)","","- C20 H17 N5 O10 -","- C20 H17 N5 O10 -","- C80 H68 N20 O40 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0975","0.0645","","","0.1783","0.2129","","","","","","1.142","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021570","7.9316","0.0007","11.9585","0.0012","12.1978","0.0012","76.362","0.003","78.927","0.003","79.583","0.003","1092.21","0.18","300","2","300","","","","","","","","","4","P -1","-P 1","2","Benzoylmetronidazole‒3-aminobenzoic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒3-aminobenzoic acid (1/1)","","- C20 H20 N4 O6 -","- C20 H20 N4 O6 -","- C40 H40 N8 O12 -","2","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.1051","0.0536","","","0.1353","0.1679","","","","","","1.005","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021571","9.5055","0.0006","31.2239","0.0019","6.8578","0.0004","90","","102.628","0.002","90","","1986.2","0.2","301","2","301.34","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoylmetronidazole‒salicylic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒salicylic acid (1/1)","","- C20 H19 N3 O7 -","- C20 H19 N3 O7 -","- C80 H76 N12 O28 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0484","0.0417","","","0.1079","0.115","","","","","","1.055","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021572","43.13","0.003","5.7944","0.0004","15.2645","0.0011","90","","109.6","0.003","90","","3593.8","0.4","302","2","302.34","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Benzoylmetronidazole‒maleic acid (1/1)","1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate","","- C17 H17 N3 O8 -","- C17 H17 N3 O8 -","- C136 H136 N24 O64 -","8","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.1237","0.0557","","","0.1173","0.1465","","","","","","1.019","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021573","8.83","0.0003","33.7182","0.001","7.3199","0.0002","90","","107.878","0.001","90","","2074.13","0.11","304","2","304","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoylmetronidazole‒isophthalic acid (1/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒isophthalic acid (1/1)","","- C21 H19 N3 O8 -","- C21 H19 N3 O8 -","- C84 H76 N12 O32 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0668","0.0502","","","0.1313","0.1445","","","","","","1.035","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021574","26.3241","0.0004","7.1612","0.0001","33.8433","0.0005","90","","90","","90","","6379.87","0.16","300","2","300.39","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Benzoylmetronidazole‒resorcinol (2/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒resorcinol (2/1)","","- C32 H32 N6 O10 -","- C32 H32 N6 O10 -","- C256 H256 N48 O80 -","8","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","1.54178","CuKα","","0.0579","0.0484","","","0.1329","0.1466","","","","","","1.033","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021575","9.0358","0.0005","26.6419","0.0014","6.8796","0.0003","90","","102.419","0.002","90","","1617.38","0.14","300","2","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoylmetronidazole‒fumaric acid (2/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒fumaric acid (2/1)","","- C30 H30 N6 O12 -","- C30 H30 N6 O12 -","- C60 H60 N12 O24 -","2","0.5","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0752","0.0514","","","0.1298","0.1507","","","","","","1.046","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2021576","26.1542","0.0004","7.2708","0.0001","16.6719","0.0003","90","","90","","90","","3170.36","0.09","300","","297","","","","","","","","","4","P b c n","-P 2n 2ab","60","Benzoylmetronidazole‒malonic acid (4/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒malonic acid (4/1)","","- C29 H28 N6 O12 -","- C29 H28 N6 O12 -","- C116 H112 N24 O48 -","4","0.5","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","1.54178","CuKα","","0.0834","0.0779","","","0.2572","0.2678","","","","","","1.128","","","","has coordinates,has disorder,has Fobs","214564","2020-10-21","18:00:00",""
"2021577","8.2443","0.0004","15.9009","0.0007","15.4526","0.0008","90","","102.454","0.002","90","","1978.04","0.17","301","2","301.07","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Benzoylmetronidazole‒2,6-dihydroxybenzoic acid (1/1)","1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 2,6-dihydroxybenzoate","","- C20 H19 N3 O8 -","- C20 H19 N3 O8 -","- C80 H76 N12 O32 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","0.71073","MoKα","","0.0847","0.0691","","","0.167","0.1853","","","","","","1.1","","","","has coordinates,has Fobs","214564","2020-10-21","18:00:00",""
"2021578","7.1481","0.0002","36.7892","0.0008","18.0584","0.0004","90","","100.451","0.001","90","","4670.1","0.2","300","2","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Benzoylmetronidazole‒3,5-dihydroxybenzoic acid (3/1)","2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒3,5-dihydroxybenzoic acid (3/1)","","- C46 H45 N9 O16 -","- C46 H45 N9 O16 -","- C184 H180 N36 O64 -","4","1","JX3032","Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro","The design of novel metronidazole benzoate structures: exploring stoichiometric diversity","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619003838","","","1.54178","CuKα","","0.0865","0.0516","","","0.1322","0.1757","","","","","","1.006","","","","has coordinates,has disorder,has Fobs","214564","2020-10-21","18:00:00",""
"2021579","5.01","0.0002","9.593","0.0004","17.3488","0.0008","91.192","0.002","96.049","0.002","92.858","0.002","827.84","0.06","150","2","150","2","","","","","","","","5","P -1","-P 1","2","[Cd(cptpy)~2~]~n~","Poly[bis[μ~3~-4-(3,2':6',3''-terpyridin-4'-yl)benzoato]cadmium(II)]","","- C44 H28 Cd N6 O4 -","- C44 H28 Cd N6 O4 -","- C44 H28 Cd N6 O4 -","1","0.5","CU3138","Xu, Bin; Luo, Fuming; Tang, Guodong; Zhang, Jinfang","A 4'-(4-carboxyphenyl)-3,2':6',3''-terpyridine-based luminescent cadmium(II) coordination polymer for the detection of 2,4,6-trinitrophenol","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619004248","","","0.71073","MoKα","","0.0232","0.0227","","","0.0592","0.0596","","","","","","1.115","","","","has coordinates,has disorder,has Fobs","214565","2020-10-21","18:00:00",""
"2021580","18.5007","0.0004","18.5396","0.0004","14.809","0.0003","90","","91.9976","0.0017","90","","5076.33","0.19","100.01","0.1","100.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","μ-Acetato-1κ<i>O</i>:2κ<i>O</i>'-μ-propanoato-1κ<i>O</i>:2κ<i>O</i>'-bis[tris(4-methylphenyl)phosphane]-1κ<i>P</i>,2κ<i>P</i>'-bis(dicarbonylosmium)(<i>Os</i>—<i>Os</i>) dichloromethane monosolvate","","- C52 H52 Cl2 O8 Os2 P2 -","- C52 H52 Cl2 O8 Os2 P2 -","- C208 H208 Cl8 O32 Os8 P8 -","4","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","","1.54184","CuKα","","0.0267","0.0232","","","0.0531","0.0548","","","","","","0.998","","","","has coordinates,has disorder","215660","2020-10-21","18:00:00",""
"2021581","7.6949","0.0005","14.3612","0.001","13.8623","0.0009","90","","105.202","0.001","90","","1478.29","0.17","200","2","200.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Bis(μ-acetato-1κ<i>O</i>:2κ<i>O</i>')bis(tricarbonylosmium)(<i>Os</i>—<i>Os</i>)","","- C10 H6 O10 Os2 -","- C10 H6 O10 Os2 -","- C40 H24 O40 Os8 -","4","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","","0.71073","MoKα","","0.0254","0.0227","","","0.0536","0.0549","","","","","","1.086","","","","has coordinates,has Fobs","215660","2020-10-21","18:00:00",""
"2021582","10.452","0.004","11.229","0.004","13.045","0.005","82.813","0.006","89.157","0.008","89.457","0.009","1518.8","1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis(μ-acetato-1κ<i>O</i>:2κ<i>O</i>')pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-[tris(4-methylphenyl)phosphane-1κ<i>P</i>]diosmium(<i>Os</i>—<i>Os</i>)","","- C30 H27 O9 Os2 P -","- C30 H27 O9 Os2 P -","- C60 H54 O18 Os4 P2 -","2","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","","0.71073","MoKα","","0.0216","0.0197","","","0.0442","0.0449","","","","","","1.024","","","","has coordinates,has Fobs","215660","2020-10-21","18:00:00",""
"2021583","12.81225","0.00016","14.8455","0.0002","16.6818","0.0002","98.1785","0.0011","101.79","0.0011","113.385","0.0014","2761.39","0.07","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Bis(μ-acetato-1κ<i>O</i>:2κ<i>O</i>')bis[tris(4-methylphenyl)phosphane]-1κ<i>P</i>,2κ<i>P</i>-bis(dicarbonylosmium)(<i>Os</i>—<i>Os</i>) <i>p</i>-xylene sesquisolvate","","- C62 H63 O8 Os2 P2 -","- C62 H63 O8 Os2 P2 -","- C124 H126 O16 Os4 P4 -","2","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","x-ray","1.54184","CuKα","","0.0321","0.0266","","","0.0648","0.0678","","","","","","1.047","","","","has coordinates","215660","2020-10-21","18:00:00",""
"2021584","9.79942","0.0001","15.51827","0.00019","21.7339","0.0002","90","","90","","90","","3305.08","0.06","100.01","0.1","100.01","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Bis(μ-propanoato-1κ<i>O</i>:2κ<i>O</i>')bis(tricarbonylosmium)(<i>Os</i>—<i>Os</i>)","","- C12 H10 O10 Os2 -","- C12 H10 O10 Os2 -","- C96 H80 O80 Os16 -","8","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","x-ray","1.54184","CuKα","","0.0187","0.0175","","","0.0385","0.0391","","","","","","1.034","","","","has coordinates,has Fobs","215660","2020-10-21","18:00:00",""
"2021585","10.0952","0.0002","11.663","0.0003","13.7536","0.0003","88.6185","0.0019","86.7627","0.0018","86.9563","0.0019","1614.13","0.06","100.01","0.1","100.01","0.1","","","","","","","","5","P -1","-P 1","2","","Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-bis(μ-propanoato-1κ<i>O</i>:2κ<i>O</i>')[tris(4-methylphenyl)phosphane-1κ<i>P</i>]diosmium(<i>Os</i>—<i>Os</i>)","","- C32 H31 O9 Os2 P -","- C32 H31 O9 Os2 P -","- C64 H62 O18 Os4 P2 -","2","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","x-ray","1.54184","CuKα","","0.02","0.019","","","0.0457","0.0463","","","","","","1.081","","","","has coordinates,has Fobs","215660","2020-10-21","18:00:00",""
"2021586","18.4968","0.0006","18.7369","0.0007","14.9214","0.0006","90","","91.806","0.002","90","","5168.8","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis(μ-propanoato-1κ<i>O</i>:2κ<i>O</i>')bis[tris(4-methylphenyl)phosphane]-1κ<i>P</i>,2κ<i>P</i>-bis(dicarbonylosmium)(<i>Os</i>—<i>Os</i>), dichloromethane monosolvate","","- C53 H54 Cl2 O8 Os2 P2 -","- C53 H54 Cl2 O8 Os2 P2 -","- C212 H216 Cl8 O32 Os8 P8 -","4","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","","0.71073","MoKα","","0.0505","0.0356","","","0.0671","0.0711","","","","","","1.073","","","","has coordinates,has disorder","215660","2020-10-21","18:00:00",""
"2021587","10.7707","0.0004","10.8014","0.0004","20.379","0.0007","104.393","0.001","91.009","0.001","98.993","0.001","2264.27","0.14","200","2","199.94","","","","","","","","","5","P -1","-P 1","2","","Bis(μ-formato-1κ<i>O</i>:2κ<i>O</i>')bis[tris(4-methylphenyl)phosphane]-1κ<i>P</i>,2κ<i>P</i>-bis(dicarbonylosmium)(<i>Os</i>—<i>Os</i>)","","- C48 H44 O8 Os2 P2 -","- C48 H44 O8 Os2 P2 -","- C96 H88 O16 Os4 P4 -","2","1","YP3178","Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.","Asymmetric diosmium sawhorse complexes","Acta Crystallographica Section C","2019","75","5","529","537","10.1107/S2053229619004236","","","0.71073","MoKα","","0.0375","0.0303","","","0.0776","0.0817","","","","","","1.064","","","","has coordinates,has Fobs","215660","2020-10-21","18:00:00",""
"2021588","5.4874","0.0001","43.4767","0.0007","11.4892","0.0002","90","","98.144","0.002","90","","2713.38","0.08","296","2","296.15","","","","","","","","","5","P 1 21 1","P 2yb","4","Ivabradine hydrochloride hemihydrate","{[3,4-Dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}[3-(7,8-dimethoxy-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-3-yl)propyl]methylazanium hemihydrate","","- C27 H38 Cl N2 O5.5 -","- C27 H38 Cl N2 O5.5 -","- C108 H152 Cl4 N8 O22 -","4","2","QF3025","Zhou, Xin-Bo; Zhu, Jian-Rong; Liu, Ji-Yong; Jin, Zhi-Ping; Tang, Fei-Yu; Hu, Xiu-Rong","Crystal structures and properties of two hydrated conglomerate forms of the heart-rate-lowering agent ivabradine hydrochloride","Acta Crystallographica Section C","2019","75","5","545","553","10.1107/S2053229619004819","","","1.54184","CuKα","","0.0426","0.0372","","","0.0919","0.0957","","","","","","1.04","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2021589","8.6747","0.0002","18.2437","0.0005","38.6507","0.0009","90","","90","","90","","6116.8","0.3","296","1","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Ivabradine hydrochloride tetrahydrate","[3-(7,8-Dimethoxy-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-3-yl)propyl]{[3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}methylazanium tetrahydrate","","- C27 H45 Cl N2 O9 -","- C27 H45 Cl N2 O9 -","- C216 H360 Cl8 N16 O72 -","8","2","QF3025","Zhou, Xin-Bo; Zhu, Jian-Rong; Liu, Ji-Yong; Jin, Zhi-Ping; Tang, Fei-Yu; Hu, Xiu-Rong","Crystal structures and properties of two hydrated conglomerate forms of the heart-rate-lowering agent ivabradine hydrochloride","Acta Crystallographica Section C","2019","75","5","545","553","10.1107/S2053229619004819","","","0.71073","MoKα","","0.1133","0.0427","","","0.0861","0.106","","","","","","0.956","","","","has coordinates,has Fobs","215659","2020-10-21","18:00:00",""
"2021590","11.2427","0.0003","10.1287","0.0002","17.7683","0.0003","90","","92.501","0.002","90","","2021.42","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Benzoato-κ^2^<i>O</i>,<i>O</i>')[(<i>E</i>)-2-({[2-(diethylamino)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II) dihydrate","","- C20 H28 Cu N2 O5 -","- C20 H28 Cu N2 O5 -","- C80 H112 Cu4 N8 O20 -","4","1","FN3293","Dimeska, Roza; Wikaira, Jan; Mockler, Garry M.; Butcher, Ray J.","The crystal and molecular structures of three copper-containing complexes and their activities in mimicking galactose oxidase","Acta Crystallographica Section C","2019","75","5","538","544","10.1107/S2053229619003267","","","0.71073","MoKα","","0.0415","0.0283","","","0.0694","0.0756","","","","","","1.066","","","","has coordinates,has Fobs","215664","2020-10-21","18:00:00",""
"2021591","23.1862","0.001","6.4178","0.0003","13.1598","0.0006","90","","90","","90","","1958.24","0.15","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","[(<i>E</i>)-2-({[2-(Diethylamino)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>](2-phenylacetato-κ^2^<i>O</i>,<i>O</i>')copper(II)","","- C21 H26 Cu N2 O3 -","- C21 H26 Cu N2 O3 -","- C84 H104 Cu4 N8 O12 -","4","1","FN3293","Dimeska, Roza; Wikaira, Jan; Mockler, Garry M.; Butcher, Ray J.","The crystal and molecular structures of three copper-containing complexes and their activities in mimicking galactose oxidase","Acta Crystallographica Section C","2019","75","5","538","544","10.1107/S2053229619003267","","","0.71073","MoKα","","0.1145","0.0557","","","0.0951","0.1207","","","","","","1.04","","","","has coordinates,has Fobs","215664","2020-10-21","18:00:00",""
"2021592","10.51085","0.00016","22.2419","0.0005","28.8403","0.0005","90","","90","","90","","6742.3","0.2","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Bis[μ-(<i>E</i>)-2-({[3-(diethylamino)propyl]imino}methyl)phenolato]-κ^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;κ^4^<i>O</i>:<i>N</i>,<i>N</i>',<i>O</i>-(μ-2-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')copper(II) perchlorate","","- C32 H41 Cl Cu2 N4 O8 -","- C32 H41 Cl Cu2 N4 O8 -","- C256 H328 Cl8 Cu16 N32 O64 -","8","1","FN3293","Dimeska, Roza; Wikaira, Jan; Mockler, Garry M.; Butcher, Ray J.","The crystal and molecular structures of three copper-containing complexes and their activities in mimicking galactose oxidase","Acta Crystallographica Section C","2019","75","5","538","544","10.1107/S2053229619003267","","","0.71073","MoKα","","0.12","0.0527","","","0.1031","0.1349","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","215664","2020-10-21","18:00:00",""
"2021593","8.337","0.004","8.337","0.004","4.229","0.002","90","","90","","120","","254.6","0.2","150","2","150","2","","","","","","","","3","P -6 2 m","P -6 -2","189","","Hexagadolinium iron bismuthide","","- Bi2 Fe Gd6 -","- Bi2 Fe Gd6 -","- Bi2 Fe Gd6 -","1","0.0833333","FN3304","Zhang, Jiliang; Kang, Yong-Mook; Shan, Guangcun; Bobev, Svilen","Structural analysis of Gd~6~FeBi~2~ from single-crystal X-ray diffraction methods and electronic structure calculations","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619004868","","","0.71073","MoKα","","0.0263","0.0234","","","0.0392","0.0401","","","","","","1.042","","","","has coordinates,has Fobs","214651","2020-10-21","18:00:00",""
"2021594","7.9134","0.0018","9.06","0.002","18.63","0.004","95.21","0.03","100.79","0.03","107.14","0.03","1238.5","0.6","297","2","297","2","","","","","","","","4","P -1","-P 1","2","","Poly[[di-μ-aqua-diaquabis{μ~5~-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}tricadmium(II)] dihydrate]","","- C54 H42 Cd3 O24 -","- C54 H42 Cd3 O24 -","- C54 H42 Cd3 O24 -","1","0.5","YF3170","Bai, Yuting; Han, Meirong; Wu, Enxi; Feng, Sisi; Zhu, Miaoli","Cadmium(II) three-dimensional coordination polymers constructed from 1,3,5-tris(4-carboxyphenoxy)benzene: synthesis, crystal structure, fluorescence and I~2~ sorption characterization","Acta Crystallographica Section C","2019","75","5","575","583","10.1107/S2053229619004960","","","0.71073","MoKα","","0.026","0.0228","","","0.063","0.0652","","","","","","1.01","","","","has coordinates,has Fobs","215657","2020-10-21","18:00:00",""
"2021595","25.853","0.005","18.594","0.004","17.168","0.003","90","","107.14","0.03","90","","7886","3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[aqua{μ~6~-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}(μ-formato)[μ-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)]dicadmium(II)] dihydrate]","","- C40 H32 Cd2 N4 O14 -","- C40 H28 Cd2 N4 O12 -","- C320 H224 Cd16 N32 O96 -","8","1","YF3170","Bai, Yuting; Han, Meirong; Wu, Enxi; Feng, Sisi; Zhu, Miaoli","Cadmium(II) three-dimensional coordination polymers constructed from 1,3,5-tris(4-carboxyphenoxy)benzene: synthesis, crystal structure, fluorescence and I~2~ sorption characterization","Acta Crystallographica Section C","2019","75","5","575","583","10.1107/S2053229619004960","","","0.71","synchrotron","","0.0458","0.0389","","","0.1159","0.1206","","","","","","1.108","","","","has coordinates,has disorder,has Fobs","215657","2020-10-21","18:00:00",""
"2021596","6.3506","0.0006","9.2241","0.0009","13.4984","0.0013","79.091","0.008","87.215","0.008","85.815","0.008","773.87","0.13","295","0.14","295","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0819","0.0496","","","0.106","0.1228","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021597","6.3453","0.0003","9.1929","0.0005","13.4917","0.0007","79.103","0.005","87.266","0.004","85.857","0.005","770.32","0.07","275","0.14","275","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0743","0.0484","","","0.1023","0.1149","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021598","6.3346","0.0003","9.1641","0.0005","13.4642","0.0007","79.222","0.004","87.305","0.004","85.936","0.004","765.44","0.07","250","0.14","250","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.067","0.0456","","","0.0997","0.1109","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021599","6.3186","0.0005","9.1502","0.0008","13.4244","0.0011","79.314","0.007","87.303","0.007","85.948","0.007","760.33","0.11","225","0.14","225","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0611","0.0435","","","0.0913","0.1001","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021600","6.3064","0.0005","9.1298","0.0007","13.3984","0.0011","79.397","0.007","87.344","0.007","85.986","0.006","755.96","0.11","200","0.14","200","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0564","0.0406","","","0.0878","0.0968","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021601","6.2891","0.0003","9.096","0.0004","13.3659","0.0005","79.436","0.004","87.381","0.003","86.026","0.004","749.41","0.06","175","0.14","175","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0518","0.0391","","","0.088","0.095","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021602","6.2738","0.0003","9.0824","0.0004","13.3414","0.0005","79.449","0.004","87.415","0.003","86.013","0.004","745.14","0.06","150","0.14","150","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0493","0.0383","","","0.0868","0.0931","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021603","6.2586","0.0002","9.0748","0.0004","13.3249","0.0005","79.432","0.003","87.442","0.003","85.975","0.003","741.73","0.05","124.9","0.3","124.9","0.3","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0453","0.0363","","","0.0818","0.0862","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021604","6.2433","0.0002","9.0724","0.0004","13.3119","0.0005","79.359","0.004","87.461","0.003","85.933","0.003","738.8","0.05","100","0.14","100","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.044","0.0359","","","0.0816","0.086","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021605","6.4948","0.0003","9.052","0.0004","13.4605","0.0006","82.467","0.004","85.251","0.004","85.836","0.004","780.3","0.06","295","0.14","295","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0686","0.0442","","","0.1026","0.1156","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021606","6.4468","0.0003","9.0141","0.0005","13.485","0.0007","82.36","0.004","85.368","0.004","85.553","0.004","772.38","0.07","250","0.14","250","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0729","0.0482","","","0.1076","0.1215","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021607","6.3939","0.0003","8.9809","0.0004","13.5213","0.0007","82.129","0.004","85.602","0.004","85.341","0.004","764.89","0.06","200","0.14","200","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0629","0.0451","","","0.103","0.1131","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021608","6.3358","0.0008","8.9455","0.0011","13.5482","0.0015","81.976","0.01","85.919","0.01","85.273","0.01","756.38","0.16","150","0.14","150","0.14","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.0737","0.05","","","0.1117","0.1265","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021609","6.3091","0.001","8.927","0.0015","13.576","0.003","81.882","0.016","86.073","0.016","85.167","0.013","753","0.2","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","tolazamide","1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide","","- C14 H21 N3 O3 S -","- C14 H21 N3 O3 S -","- C28 H42 N6 O6 S2 -","2","1","KU3243","Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study","Acta Crystallographica Section C","2019","75","5","598","608","10.1107/S2053229619005217","","x-ray","0.71073","MoKα","","0.1069","0.069","","","0.1473","0.1729","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","215663","2020-10-21","18:00:00",""
"2021610","3.92672","0.00005","12.9632","0.0002","10.0974","0.0001","90","","90","","90","","513.987","0.011","298","","298","","","","","","","","","4","C m c m","-C 2c 2","63","","Strontium erbium copper trisulfide","","- Cu Er S3 Sr -","- Cu Er S3 Sr -","- Cu4 Er4 S12 Sr4 -","4","0.25","LG3238","Ruseikina, Anna V.; Solovyov, Leonid A.; Grigoriev, Maksim V.; Andreev, Oleg V.","Crystal structure variations in the series SrLnCuS~3~ (Ln = La, Pr, Sm, Gd, Er and Lu)","Acta Crystallographica Section C","2019","75","5","584","588","10.1107/S2053229619004984","powder diffraction","x-ray","1.5418","CuKα","","0.02603","","","","","","","","3.62695","","","","","","","has coordinates,has Fobs","215665","2020-10-21","18:00:00",""
"2021611","10.3288","0.0002","3.96271","0.00007","12.9397","0.0002","90","","90","","90","","529.622","0.016","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Strontium gadolinium copper trisulfide","","- Cu Gd S3 Sr -","- Cu Gd S3 Sr -","- Cu4 Gd4 S12 Sr4 -","4","0.5","LG3238","Ruseikina, Anna V.; Solovyov, Leonid A.; Grigoriev, Maksim V.; Andreev, Oleg V.","Crystal structure variations in the series SrLnCuS~3~ (Ln = La, Pr, Sm, Gd, Er and Lu)","Acta Crystallographica Section C","2019","75","5","584","588","10.1107/S2053229619004984","powder diffraction","x-ray","1.5418","CuKα","","0.02183","","","","","","","","2.76254","","","","","","","has coordinates,has Fobs","215665","2020-10-21","18:00:00",""
"2021612","3.91105","0.00004","12.9504","0.0001","10.0206","0.0001","90","","90","","90","","507.54","0.008","298","","298","","","","","","","","","4","C m c m","-C 2c 2","63","","Strontium lutetium copper trisulfide","","- Cu Lu S3 Sr -","- Cu Lu S3 Sr -","- Cu4 Lu4 S12 Sr4 -","4","0.25","LG3238","Ruseikina, Anna V.; Solovyov, Leonid A.; Grigoriev, Maksim V.; Andreev, Oleg V.","Crystal structure variations in the series SrLnCuS~3~ (Ln = La, Pr, Sm, Gd, Er and Lu)","Acta Crystallographica Section C","2019","75","5","584","588","10.1107/S2053229619004984","powder diffraction","x-ray","1.5418","CuKα","","0.01272","","","","","","","","3.41375","","","","","","","has coordinates,has Fobs","215665","2020-10-21","18:00:00",""
"2021613","10.4285","0.0002","3.9864","0.00007","12.9325","0.0002","90","","90","","90","","537.632","0.016","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Strontium samarium copper trisulfide","","- Cu S3 Sm Sr -","- Cu S3 Sm Sr -","- Cu4 S12 Sm4 Sr4 -","4","0.5","LG3238","Ruseikina, Anna V.; Solovyov, Leonid A.; Grigoriev, Maksim V.; Andreev, Oleg V.","Crystal structure variations in the series SrLnCuS~3~ (Ln = La, Pr, Sm, Gd, Er and Lu)","Acta Crystallographica Section C","2019","75","5","584","588","10.1107/S2053229619004984","powder diffraction","x-ray","1.5418","CuKα","","0.0209","","","","","","","","2.57424","","","","","","","has coordinates,has Fobs","215665","2020-10-21","18:00:00",""
"2021614","11.0764","0.0005","9.6272","0.0004","10.1113","0.0005","90","","114.281","0.001","90","","982.84","0.08","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Poly[[hexaaquatri-μ~2~-oxalato-dieuropium] 4.34-hydrate]","","- C3 H6 Eu O11.34 -","- C3 H6 Eu O11.3421 -","- C12 H24 Eu4 O45.3684 -","4","1","QP3022","Alexander, Dinu; Thomas, Kukku; Joy, Monu; Biju, P. R.; Unnikrishnan, N. V.; Joseph, Cyriac","Structural and spectroscopic investigations on the quenching free luminescence of europium oxalate nanocrystals","Acta Crystallographica Section C","2019","75","5","","","10.1107/S2053229619005059","","","0.71073","MoKα","","0.016","0.0133","","","0.0296","0.0303","","","","","","1.091","","","","has coordinates,has disorder,has Fobs","214848","2020-10-21","18:00:00",""
"2021617","9.2244","0.0007","11.554","0.0008","12.8659","0.0009","90","","97.722","0.006","90","","1358.8","0.17","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","[3,14-Diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane]copper(II) bis(perchlorate)‒3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate) (0.69/0.31)","","- C22 H44.62 Cl2 Cu0.69 N4 O8 -","- C22 H44.624 Cl2 Cu0.688 N4 O8 -","- C44 H89.248 Cl4 Cu1.376 N8 O16 -","2","0.5","YF3174","Moncol, Jan; Mazúr, Milan; Valko, Marian; Choi, Jong-Ha","Synthesis, structural characterization, EPR spectroscopy and Hirshfeld surface analysis of a novel Cu^2+^-doped 3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate)","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005588","","","1.54186","CuKα","","0.1059","0.0765","","","0.189","0.207","","","","","","0.956","","","","has coordinates,has disorder","215169","2020-10-21","18:00:00",""
"2021618","7.8682","0.0003","7.8682","0.0003","52.555","0.003","90","","90","","120","","2817.7","0.2","120","2","120","2","","","","","","","","3","P 65","P 65","170","","Methyl α-<i>D</i>-mannopyranosyl-(1-3)-2-<i>O</i>-Acetyl-β-<i>D</i>-mannopyranoside monohydrate","","- C15 H28 O13 -","- C15 H28 O13 -","- C90 H168 O78 -","6","1","QS3082","Zhang, Wenhui; Wu, Qingquan; Oliver, Allen G.; Serianni, Anthony S.","Conformational analysis of the disaccharide methyl α-D-mannopyranosyl-(1→3)-2-O-acetyl-β-D-mannopyranoside monohydrate","Acta Crystallographica Section C Structural Chemistry","2019","75","6","","","10.1107/S2053229619004728","","","1.54184","CuKα","","0.0217","0.0217","","","0.0576","0.0576","","","","","","1.06","","","","has coordinates,has Fobs","215170","2020-10-21","18:00:00",""
"2021619","10.2769","0.0007","12.2445","0.0007","20.0804","0.0013","90","","90","","90","","2526.8","0.3","299","2","299","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Ethyl 2-{(<i>Z</i>)-2-{(<i>Z</i>)-[(1a<i>R</i>,5a<i>R</i>,9a<i>S</i>)-1,1-dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1<i>H</i>-benzo[<i>a</i>]cyclopropa[<i>b</i>][7]annulen-8-ylidene]hydrazono}-4-oxothiazolidin-3-yl)acetate","","- C23 H31 Cl2 N3 O3 S -","- C23 H31 Cl2 N3 O3 S -","- C92 H124 Cl8 N12 O12 S4 -","4","1","YO3060","Bimoussa, Abdoullah; Koumya, Yassine; Abouelfida, Abdesselam; Ait Itto, Moulay Youssef; Benyaich, Abdelaziz; Mentre, Olivier; Ketatni, El Mostafa; Auhmani, Aziz; Auhmani, Abdelwahed","Hemisynthesis, crystal structure and inhibitory effect of sesquiterpenic thiosemicarbazones and thiazolidin-4-ones on the corrosion behaviour of stainless steel in 1<i>M</i> H~2~SO~4~ solution","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005631","","","0.71073","MoKα","","0.0633","0.0381","","","0.0796","0.0886","","","","","","1.03","","","","has coordinates,has disorder","215171","2020-10-21","18:00:00",""
"2021620","9.592","0.0006","13.4325","0.0007","14.2186","0.0008","90","","103.29","0.002","90","","1782.93","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ethyl (<i>RS</i>)-13-ethyl-2-fluoro-4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylate","","- C22 H20 F N O3 -","- C22 H20 F N O3 -","- C88 H80 F4 N4 O12 -","4","1","YF3175","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]azepines and 5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines and their conversion to 4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylates and <i>N</i>-acetyl-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines: synthetic sequence, spectroscopic characterization and the structures of two products","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005746","","","0.71073","MoKα","","0.0487","0.0399","","","0.1024","0.1115","","","","","","1.062","","","","has coordinates,has Fobs","215190","2020-10-21","18:00:00",""
"2021621","8.333","0.005","20.8","0.014","9.186","0.006","90","","107.857","0.017","90","","1515.5","1.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>RS</i>)-5-Acetyl-2-chloro-11-methyl-5,6,11,12-tetrahydrobenzo[<i>b</i>,<i>f</i>]azocine","","- C18 H18 Cl N O -","- C18 H18 Cl N O -","- C72 H72 Cl4 N4 O4 -","4","1","YF3175","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]azepines and 5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines and their conversion to 4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylates and <i>N</i>-acetyl-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines: synthetic sequence, spectroscopic characterization and the structures of two products","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005746","","","0.71073","MoKα","","0.0458","0.0382","","","0.0909","0.0953","","","","","","1.066","","","","has coordinates,has Fobs","215190","2020-10-21","18:00:00",""
"2021622","8.5888","0.0017","11.372","0.002","11.66","0.002","64.87","0.03","73.1","0.03","80.71","0.03","985.6","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[[di-μ-chlorido-bis[(2-carboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)cadmium(II)]]-bis{μ-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole-κ^2^<i>N</i>:<i>N</i>'}] dihydrate]","","- C19 H17 Cd Cl N4 O5 -","- C19 H15 Cd Cl N4 O4 -","- C38 H30 Cd2 Cl2 N8 O8 -","2","1","LG3237","Li, Xiao-Fei; Cheng, Di; Meng, Xiang-Ru; Yang, Huai-Xia","Effects of two benzenedicarboxylic acids on the construction of Cd^II^ coordination polymers incorporating a flexible N-donor ligand","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005758","","","0.71073","MoKα","","0.0446","0.0378","","","0.0712","0.0746","","","","","","1.06","","","","has coordinates,has Fobs","215191","2020-10-21","18:00:00",""
"2021623","8.9624","0.0018","10.256","0.002","13.07","0.003","96.13","0.03","106.88","0.03","113.57","0.03","1019.1","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[aqua(μ~2~-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^){μ~2~-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole-κ^2^<i>N</i>:<i>N</i>'}cadmium(II)] dihydrate]","","- C19 H20 Cd N4 O7 -","- C19 H20 Cd N4 O7 -","- C38 H40 Cd2 N8 O14 -","2","1","LG3237","Li, Xiao-Fei; Cheng, Di; Meng, Xiang-Ru; Yang, Huai-Xia","Effects of two benzenedicarboxylic acids on the construction of Cd^II^ coordination polymers incorporating a flexible N-donor ligand","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005758","","","0.71073","MoKα","","0.0363","0.032","","","0.0641","0.0663","","","","","","1.077","","","","has coordinates,has Fobs","215191","2020-10-21","18:00:00",""
"2021624","7.7005","0.0004","9.2774","0.0005","12.6853","0.0006","90","","90","","90","","906.25","0.08","142","2","142","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","6-Hydroxy-1,4-diazepane-1,4-diium dibromide","","- C5 H14 Br2 N2 O -","- C5 H14 Br2 N2 O -","- C20 H56 Br8 N8 O4 -","4","1","KU3242","Piontek, Mateusz; Morgenstern, Bernd; Steinbrück, Nils; Oberhausen, Bastian; Kickelbick, Guido; Hegetschweiler, Kaspar","HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005321","","","0.71073","MoKα","","0.0483","0.0372","","","0.0594","0.0632","","","","","","0.932","","","","has coordinates,has Fobs","215244","2020-10-21","18:00:00",""
"2021625","10.27","0.0008","11.9701","0.0009","12.5459","0.0011","90.821","0.001","91.089","0.001","92.278","0.002","1540.6","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[[aqua[μ-1,2-bis(pyridin-4-yl)ethylene-κ^2^<i>N</i>:<i>N</i>']{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}nickel(II)] dimethylformamide hemisolvate monohydrate]","","- C29.5 H27.5 N2.5 Ni O9.5 -","- C29.5 H27.5 N2.5 Ni O9.5 -","- C59 H55 N5 Ni2 O19 -","2","1","FN3301","Mi, Xiuna; Sheng, Dafei; Wang, Suna; Lu, Jing; Yang, Lu; Zhou, Zhen","Killing two birds with one stone: 2D+2D→3D parallel stacking and 3D self-penetrating structures in one reaction and their crystal-to-crystal transformation","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005850","","","0.71073","MoKα","","0.1036","0.0792","","","0.2162","0.2338","","","","","","0.991","","","","has coordinates,has disorder,has Fobs","215245","2020-10-21","18:00:00",""
"2021626","11.503","0.0009","16.4391","0.0014","20.5549","0.0018","90","","101.816","0.002","90","","3804.5","0.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[diaquatris[μ-1,2-bis(pyridin-4-yl)ethylene-κ^2^<i>N</i>:<i>N</i>']bis{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^5^}nickel(II)] dimethylformamide disolvate hexahydrate]","","- C74 H80 N8 Ni2 O24 -","- C74 H80 N8 Ni2 O24 -","- C148 H160 N16 Ni4 O48 -","2","0.5","FN3301","Mi, Xiuna; Sheng, Dafei; Wang, Suna; Lu, Jing; Yang, Lu; Zhou, Zhen","Killing two birds with one stone: 2D+2D→3D parallel stacking and 3D self-penetrating structures in one reaction and their crystal-to-crystal transformation","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005850","","","0.71073","MoKα","","0.0732","0.0455","","","0.1085","0.1237","","","","","","1.04","","","","has coordinates,has Fobs","215245","2020-10-21","18:00:00",""
"2021627","13.1146","0.0006","14.8676","0.0007","22.4297","0.001","87.244","0.002","80.719","0.002","68.535","0.002","4016.5","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","2-(Thiophen-2-yl)-1,3-benzothiazole","","- C11 H7 N S2 -","- C11 H7 N S2 -","- C176 H112 N16 S32 -","16","8","QS3080","Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.","Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005886","","","1.54178","CuKα","","0.0885","0.0615","","","0.1725","0.1935","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","215246","2020-10-21","18:00:00",""
"2021628","13.0549","0.0006","15.6867","0.0008","20.0965","0.001","90","","100.315","0.002","90","","4049","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(Thiophen-2-yl)-1,3-benzothiazole","","- C11 H7 N S2 -","- C11 H7 N S2 -","- C176 H112 N16 S32 -","16","4","QS3080","Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.","Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005886","","","1.54178","CuKα","","0.1479","0.1274","","","0.3139","0.3465","","","","","","1.525","","","","has coordinates,has disorder,has Fobs","215246","2020-10-21","18:00:00",""
"2021629","12.5339","0.0003","13.5178","0.0004","14.4107","0.0004","117.741","0.002","92.687","0.002","106.548","0.002","2024.6","0.11","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","2-(Thiophen-2-yl)-1,3-benzothiazole","","- C11 H7 N S2 -","- C11 H7 N S2 -","- C88 H56 N8 S16 -","8","4","QS3080","Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.","Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005886","","","1.54178","CuKα","","0.1998","0.0644","","","0.1645","0.2067","","","","","","1.007","","","","has coordinates,has disorder,has Fobs","215246","2020-10-21","18:00:00",""
"2021630","15.4853","0.0005","32.7646","0.0009","16.8635","0.0004","90","","101.633","0.002","90","","8380.3","0.4","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene‒2-(thiophen-2-yl)-1,3-benzothiazole‒dimethyl sulfoxide‒water (1/1/2/2)","","- C87 H84 N Na3 O28 S4 -","- C87 H84 N Na3 O28 S4 -","- C348 H336 N4 Na12 O112 S16 -","4","1","QS3080","Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.","Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005886","","","1.54178","CuKα","","0.2791","0.1011","","","0.256","0.3596","","","","","","0.953","","","","has coordinates,has disorder,has Fobs","215246","2020-10-21","18:00:00",""
"2021631","12.901","0.0015","20.055","0.003","8.7001","0.0013","90","","123.161","0.007","90","","1884.4","0.5","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(<i>RS</i>)-(<i>E</i>)-4-[2-(4-Chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine","","- C21 H20 Cl N5 -","- C21 H20 Cl N5 -","- C84 H80 Cl4 N20 -","4","1","OV3128","Acosta Quintero, Lina M.; Palma, Alirio; Choquesillo-Lazarte, Duane; Cobo, Justo; Glidewell, Christopher","Monoclinic and orthorhombic forms of (<i>RS</i>)-(<i>E</i>)-4-[2-(4-chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine: synthesis, concomitant polymorphism and supramolecular assembly mediated by C—H···N, C—H···π(arene) and C—Cl···π(arene) interactions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S205322961900617X","","","1.54178","CuKα","","0.0504","0.0415","","","0.0973","0.1047","","","","","","1.045","","","","has coordinates,has Fobs","215300","2020-10-21","18:00:00",""
"2021632","8.8623","0.0004","14.4656","0.0007","14.2723","0.0007","90","","90","","90","","1829.69","0.15","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","(<i>RS</i>)-(<i>E</i>)-4-[2-(4-Chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine","","- C21 H20 Cl N5 -","- C21 H20 Cl N5 -","- C84 H80 Cl4 N20 -","4","1","OV3128","Acosta Quintero, Lina M.; Palma, Alirio; Choquesillo-Lazarte, Duane; Cobo, Justo; Glidewell, Christopher","Monoclinic and orthorhombic forms of (<i>RS</i>)-(<i>E</i>)-4-[2-(4-chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine: synthesis, concomitant polymorphism and supramolecular assembly mediated by C—H···N, C—H···π(arene) and C—Cl···π(arene) interactions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S205322961900617X","","","1.54178","CuKα","","0.0476","0.0371","","","0.0836","0.0889","","","","","","1.056","","","","has coordinates,has Fobs","215300","2020-10-21","18:00:00",""
"2021633","30.184","0.003","5.8907","0.0005","7.7144","0.0006","90","","98.04","0.005","90","","1358.2","0.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(1<i>E</i>,4<i>E</i>)-1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one","","- C17 H12 F2 O -","- C17 H12 F2 O -","- C68 H48 F8 O4 -","4","0.5","OV3125","Ferreira, Lívia O. A.; Valdo, Ana Karoline S. M.; Nascimento Neto, José Antônio; Ribeiro, Leandro; da Silva, Jefferson R. D.; Queiroz Jr., Luiz H. K.; Perez, Caridad N.; Martins, Felipe T.","ss-NMR and single-crystal X-ray diffraction in the elucidation of a new polymorph of bischalcone (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006156","","","1.54178","CuKα","","0.0606","0.0445","","","0.1166","0.1287","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","215301","2020-10-21","18:00:00",""
"2021634","15.3886","0.0004","15.9246","0.0004","20.2111","0.0005","97.8276","0.0013","105.173","0.0013","90.3499","0.0013","4731.2","0.2","100","2","100","2","","","","","","","","8","P -1","-P 1","2","[Fe(TPP)pyrNO]SbF6","(Pyridine <i>N</i>-oxide-κ<i>O</i>)(5,10,15,20-tetraphenylporphinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')iron(III) hexafluoroantimonate(V) dichloromethane disolvate","","- C51 H37 Cl4 F6 Fe N5 O Sb -","- C51 H37 Cl4 F6 Fe N5 O Sb -","- C204 H148 Cl16 F24 Fe4 N20 O4 Sb4 -","4","2","FN3305","Short, Melanie A.; Sommer, Roger D.; Falzone, Alec J.; Huang, Tao; Weare, Walter W.; Roizen, Jennifer L.","A five-coordinate iron(III) porphyrin complex including a neutral axial pyridine <i>N</i>-oxide ligand","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005849","","","0.71073","MoKα","","0.055","0.0361","","","0.0829","0.0915","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","215345","2020-10-21","18:00:00",""
"2021635","16.6652","0.0012","6.6975","0.0003","18.6763","0.0012","90","","105.963","0.007","90","","2004.2","0.2","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-4-nitrophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^] trihydrate]","","- C20 H17 Cu N3 O9 -","- C20 H17 Cu N3 O9 -","- C80 H68 Cu4 N12 O36 -","4","1","OV3127","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Understanding metal‒ligand interactions in coordination polymers using Hirshfeld surface analysis","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005874","","","0.71073","MoKα","","0.0847","0.0513","","","","0.1246","","","","","","1.035","","","","has coordinates,has Fobs","215346","2020-10-21","18:00:00",""
"2021636","11.9021","0.0019","12.68","0.002","14.867","0.002","98.597","0.002","99.6","0.002","102.882","0.002","2115.5","0.6","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","4,4'-Bipyridine-1,1'-diium diaquabis(μ~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)dieuropium(III) octahydrate","","- C72 H82 Co Eu2 N12 O42 -","- C72 H82 Co Eu2 N12 O42 -","- C72 H82 Co Eu2 N12 O42 -","1","0.5","LF3091","Han, Lizhi; Jin, Longyi; Wang, Enbo; Su, Zhongmin","Synthesis and characterization of two isostructural 3<i>d</i>‒4<i>f</i> coordination compounds based on pyridine-2,6-dicarboxylic acid and 4,4'-bipyridine","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006004","","","0.71073","MoKα","","0.0278","0.0259","","","0.0741","0.0754","","","","","","1.081","","","","has coordinates,has Fobs","215347","2020-10-21","18:00:00",""
"2021637","11.8977","0.0006","12.649","0.0006","14.8487","0.0008","98.518","0.001","99.901","0.001","102.715","0.001","2106.78","0.19","296","2","296.02","","","","","","","","","6","P -1","-P 1","2","","4,4'-Bipyridine-1,1'-diium diaquabis(μ~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate","","- C72 H82 Co N12 O42 Tb2 -","- C72 H82 Co N12 O42 Tb2 -","- C72 H82 Co N12 O42 Tb2 -","1","0.5","LF3091","Han, Lizhi; Jin, Longyi; Wang, Enbo; Su, Zhongmin","Synthesis and characterization of two isostructural 3<i>d</i>‒4<i>f</i> coordination compounds based on pyridine-2,6-dicarboxylic acid and 4,4'-bipyridine","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006004","","x-ray","0.71073","MoKα","","0.0281","0.0261","","","0.0708","0.0722","","","","","","1.054","","","","has coordinates,has Fobs","215347","2020-10-21","18:00:00",""
"2021638","9.0318","0.0005","9.0318","0.0005","32.6499","0.0013","90","","90","","120","","2306.5","0.2","293","","293","","","","","","","","","3","P -6 2 c","P -6c -2c","190","","Octadecalanthanum decatungsten heptapentacontaoxide","","- La18 O57 W10 -","- La18 O57 W10 -","- La36 O114 W20 -","2","0.166667","SK3724","Novikova, Nataliya E.; Sorokin, Timofei A.; Antipin, Alexander M.; Bolotina, Nadezhda B.; Alekseeva, Olga A.; Sorokina, Nataliya I.; Voronkova, Valentina I.","Characteristic features of polytypism in compounds with the La~18~W~10~O~57~-type structure","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006107","","x-ray","0.71069","MoKα","","0.024","0.0237","","","0.0333","0.0334","","","","2.09","2.09","2.09","","","","has coordinates,has Fobs","215391","2020-10-21","18:00:00",""
"2021639","9.0363","0.0003","9.0363","0.0003","27.3412","0.0003","90","","90","","120","","1933.43","0.09","293","0.1","293","","","","","","","","","3","P 3 2 1","P 3 2""","150","","","","- La15 O48 W8.5 -","- La15 O48 W8.499 -","- La30 O96 W16.998 -","2","0.333333","SK3724","Novikova, Nataliya E.; Sorokin, Timofei A.; Antipin, Alexander M.; Bolotina, Nadezhda B.; Alekseeva, Olga A.; Sorokina, Nataliya I.; Voronkova, Valentina I.","Characteristic features of polytypism in compounds with the La~18~W~10~O~57~-type structure","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006107","","x-ray","0.71073","MoKα","","0.0766","0.0694","","","0.0669","0.0694","","","","1.98","1.98","1.95","","","","has coordinates,has Fobs","215391","2020-10-21","18:00:00",""
"2021640","11.2687","0.0006","8.369","0.0005","8.9974","0.0005","90","","95.724","0.005","90","","844.29","0.08","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(1-Azabicyclo[2.2.2]oct-3-ylidene)hydrazine monohydrate","","- C7 H15 N3 O -","- C7 H15 N3 O -","- C28 H60 N12 O4 -","4","1","QS3081","Qiao, Liang; Chen, Xiao-Gang; Gao, Ji-Xing; Ai, Yong","Three new quinuclidine-based structures: second harmonic generation response for 1,2-bis(1-azoniabicyclo[2.2.2]octan-3-ylidene)hydrazine dichloride","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005898","","","0.71073","MoKα","","0.0537","0.0394","","","0.0915","0.0971","","","","","","1.045","","","","has coordinates,has Fobs","215392","2020-10-21","18:00:00",""
"2021641","19.7143","0.0013","6.6047","0.0004","9.9924","0.0006","90","","90","","90","","1301.08","0.14","288","2","288","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","","1,2-Bis(1-azabicyclo[2.2.2]oct-3-ylidene)hydrazine","","- C14 H22 N4 -","- C14 H22 N4 -","- C56 H88 N16 -","4","0.5","QS3081","Qiao, Liang; Chen, Xiao-Gang; Gao, Ji-Xing; Ai, Yong","Three new quinuclidine-based structures: second harmonic generation response for 1,2-bis(1-azoniabicyclo[2.2.2]octan-3-ylidene)hydrazine dichloride","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005898","","","0.71073","MoKα","","0.056","0.0411","","","0.1049","0.112","","","","","","1.072","","","","has coordinates,has Fobs","215392","2020-10-21","18:00:00",""
"2021642","6.1699","0.0003","12.5258","0.0007","10.657","0.0005","90","","103.023","0.005","90","","802.42","0.07","293","2","293","2","","","","","","","","4","P 1 c 1","P -2yc","7","","1,2-Bis(1-azoniabicyclo[2.2.2]oct-3-ylidene)hydrazine dichloride","","- C14 H24 Cl2 N4 -","- C14 H24 Cl2 N4 -","- C28 H48 Cl4 N8 -","2","1","QS3081","Qiao, Liang; Chen, Xiao-Gang; Gao, Ji-Xing; Ai, Yong","Three new quinuclidine-based structures: second harmonic generation response for 1,2-bis(1-azoniabicyclo[2.2.2]octan-3-ylidene)hydrazine dichloride","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619005898","","","0.71073","MoKα","","0.0431","0.0378","","","0.0925","0.0967","","","","","","0.997","","","","has coordinates,has Fobs","215392","2020-10-21","18:00:00",""
"2021643","9.7632","0.0005","10.8846","0.0005","18.5771","0.0009","99.687","0.001","91.504","0.001","93.472","0.001","1941.11","0.16","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","{1,3-Bis[(diphenylphosphanyl)methyl]hexahydropyrimidin-2-yl-κ<i>N</i>^2^}(2,6-dimethylphenyl isocyanide-κ<i>C</i>)nickel(II) hexafluoridophosphate 0.70-hydrate","","- C39 H40.41 Cl F6 N3 Ni O0.7 P3 -","- C39 H40.404 Cl F6 N3 Ni O0.702 P3 -","- C78 H80.808 Cl2 F12 N6 Ni2 O1.404 P6 -","2","1","KY3175","Subramaniyan, Vasudevan; Kumar, Ashok; Govindaraj, Anbarasu; Mani, Ganesan","Crystal structure and DFT analyses of a pentacoordinated PCP pincer nickel(II) complex","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006211","","","0.71073","MoKα","","0.0352","0.0299","","","0.0714","0.0753","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","215393","2020-10-21","18:00:00",""
"2021644","27.4361","0.0019","9.0861","0.0009","40.473","0.002","90","","108.581","0.007","90","","9563.5","1.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[hemi-μ-aqua-aqua(μ~3~-4,4'-{9,9'-spirobi[10<i>H</i>-\ acridine]-10,10'-diyl}dibenzoato)cadmium(II)]","","- C39 H27 Cd N2 O5.5 -","- C39 H27 Cd N2 O5.5 -","- C312 H216 Cd8 N16 O44 -","8","1","YP3184","Ren, Xiu-Hui; Li, Gang-Yuan; Du, Hua; Ma, Jian-Ping; Geng, Yan; Dong, Yu-bin","Thermally activated delayed fluorescent (TADF) coordination polymer with the generation of singlet oxygen","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006119","","x-ray","1.54184","CuKα","","0.0855","0.0671","","","0.198","0.2269","","","","","","1.118","","","","has coordinates,has Fobs","215468","2020-10-21","18:00:00",""
"2021645","12.6717","0.001","13.0727","0.0009","13.9254","0.0011","65.029","0.007","75.294","0.007","68.42","0.007","1931.2","0.3","293.86","0.1","293.86","0.1","","","","","","","","4","P -1","-P 1","2","","4,4'-{9,9'-Spirobi[10<i>H</i>-acridine]-10,10'-diyl}dibenzoic acid","","- C39 H26 N2 O4 -","- C39 H26 N2 O4 -","- C78 H52 N4 O8 -","2","1","YP3184","Ren, Xiu-Hui; Li, Gang-Yuan; Du, Hua; Ma, Jian-Ping; Geng, Yan; Dong, Yu-bin","Thermally activated delayed fluorescent (TADF) coordination polymer with the generation of singlet oxygen","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006119","","x-ray","1.54184","CuKα","","0.0821","0.0569","","","0.1852","0.1997","","","","","","1.096","","","","has coordinates,has Fobs","215468","2020-10-21","18:00:00",""
"2021646","10.3034","0.0004","11.4856","0.0004","14.4725","0.0005","81.013","0.002","69.861","0.002","69.99","0.002","1509.47","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","5-(2-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde","","- C17 H13 Cl N2 O2 -","- C17 H13 Cl N2 O2 -","- C68 H52 Cl4 N8 O8 -","4","2","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.0841","0.0422","","","0.0893","0.1122","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","215469","2020-10-21","18:00:00",""
"2021647","14.1163","0.0009","11.7268","0.0007","9.3982","0.0005","90","","94.259","0.003","90","","1551.47","0.16","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Methyl-5-(4-nitrophenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde","","- C17 H13 N3 O4 -","- C17 H13 N3 O4 -","- C68 H52 N12 O16 -","4","1","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.09","0.0434","","","0.0947","0.1213","","","","","","1.007","","","","has coordinates,has Fobs","215469","2020-10-21","18:00:00",""
"2021648","7.7302","0.0006","17.255","0.0016","13.1989","0.0011","90","","106.079","0.002","90","","1691.7","0.2","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-Methyl-5-(naphthalen-2-yloxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde","","- C21 H16 N2 O2 -","- C21 H16 N2 O2 -","- C84 H64 N8 O8 -","4","1","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.0905","0.0474","","","0.1043","0.1297","","","","","","1.031","","","","has coordinates,has Fobs","215469","2020-10-21","18:00:00",""
"2021649","8.9432","0.0007","16.0546","0.0014","10.1155","0.0008","90","","97.777","0.002","90","","1439","0.2","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-Methyl-1-phenyl-5-(piperidin-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde","","- C16 H19 N3 O -","- C16 H19 N3 O -","- C64 H76 N12 O4 -","4","1","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.0916","0.0466","","","0.1117","0.1405","","","","","","1.047","","","","has coordinates,has Fobs","215469","2020-10-21","18:00:00",""
"2021650","10.8804","0.0004","11.3363","0.0004","11.5737","0.0004","97.294","0.002","90.05","0.002","117.84","0.002","1249.15","0.08","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","(3<i>RS</i>)-2-Acetyl-5-(4-azidophenyl)-5'-(2-chlorophenoxy)-3'-methyl-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole]","","- C27 H22 Cl N7 O2 -","- C27 H22 Cl N7 O2 -","- C54 H44 Cl2 N14 O4 -","2","1","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.0866","0.0445","","","0.1008","0.1257","","","","","","1.006","","","","has coordinates,has Fobs","215469","2020-10-21","18:00:00",""
"2021651","10.4911","0.0011","11.2048","0.0012","13.5943","0.0017","105.323","0.003","93.505","0.003","117.46","0.003","1335.9","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","(3<i>RS</i>)-2-Acetyl-5-(4-azidophenyl)-3'-methyl-5'-(naphthalen-2-yloxy)-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole]","","- C31 H25 N7 O2 -","- C31 H25 N7 O2 -","- C62 H50 N14 O4 -","2","1","KY3177","Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006752","","","0.71073","MoKα","","0.119","0.0547","","","0.1379","0.1776","","","","","","1.014","","","","has coordinates,has Fobs","215469","2020-10-21","18:00:00",""
"2021652","7.6172","0.001","6.0317","0.0008","27.401","0.004","90","","90.533","0.004","90","","1258.9","0.3","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(2<i>S</i>)-2-(3-Benzoylphenyl)propanoic acid]","","- C16 H14 O3 -","- C16 H14 O3 -","- C64 H56 O12 -","4","2","KY3174","Rossi, Patrizia; Paoli, Paola; Ienco, Andrea; Biagi, Diletta; Valleri, Maurizio; Conti, Luca","A new crystal form of the NSAID dexketoprofen","Acta Crystallographica Section C","2019","75","6","","","10.1107/S2053229619006533","","","1.54178","CuKα","","0.04","0.0393","","","0.1036","0.1051","","","","","","1.058","","","","has coordinates,has Fobs","215586","2020-10-21","18:00:00",""
"2021653","6.8415","0.0007","10.8931","0.0012","20.163","0.002","74.965","0.009","83.815","0.009","72.183","0.01","1381","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one","","- C17 H11 N3 O2 -","- C17 H11 N3 O2 -","- C68 H44 N12 O8 -","4","2","KU3237","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents","Acta Crystallographica Section C","2019","75","6","822","832","10.1107/S2053229619006405","","","0.71073","MoKα","","0.1134","0.0577","","","0.1116","0.136","","","","","","0.966","","","","has coordinates,has Fobs","215627","2020-10-21","18:00:00",""
"2021654","6.8355","0.0011","19.512","0.003","10.881","0.002","90","","107.811","0.019","90","","1381.7","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one","","- C17 H11 N3 O2 -","- C17 H11 N3 O2 -","- C68 H44 N12 O8 -","4","2","KU3237","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents","Acta Crystallographica Section C","2019","75","6","822","832","10.1107/S2053229619006405","","","0.71073","MoKα","","0.1615","0.0928","","","0.2173","0.2633","","","","","","1.006","","","","has coordinates,has Fobs","215627","2020-10-21","18:00:00",""
"2021655","13.0369","0.0008","13.0804","0.0007","16.2223","0.0008","90","","90","","90","","2766.4","0.3","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one","","- C17 H11 N3 O2 -","- C17 H11 N3 O2 -","- C136 H88 N24 O16 -","8","1","KU3237","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents","Acta Crystallographica Section C","2019","75","6","822","832","10.1107/S2053229619006405","","","0.71073","MoKα","","0.0778","0.0532","","","0.1481","0.1697","","","","","","1.067","","","","has coordinates,has Fobs","215627","2020-10-21","18:00:00",""
"2021656","15.9167","0.0002","15.9167","0.0002","21.5498","0.0009","90","","90","","90","","5459.5","0.2","100.01","0.1","100.01","0.1","","","","","","","","6","P 43 21 2","P 4nw 2abw","96","","Poly[[bis{μ~3~-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate]","","- C54 H48 Cd Cl2 N12 O9.5 -","- C54 H48 Cd Cl2 N12 O9.5 -","- C216 H192 Cd4 Cl8 N48 O38 -","4","0.5","UK3178","Wang, Jia; You, Tianchao; Wang, Teng; Liu, Qikui; Ma, Jianping; Jin, Guoxia","Adsorption behaviour of a CdII‒triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions","Acta Crystallographica Section C Structural Chemistry","2019","75","6","806","","10.1107/S2053229619006788","","x-ray","1.54184","CuKα","","0.0579","0.0532","","","0.1452","0.1515","","","","","","1.072","","","","has coordinates,has Fobs","215628","2020-10-21","18:00:00",""
"2021658","8.6877","0.0002","15.179","0.0003","20.9944","0.0004","90","","93.6833","0.0006","90","","2762.83","0.1","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[[(μ-5-amino-2,4,6-tribromoisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']zinc(II)] dimethylformamide monosolvate]","","- C24 H23 Br3 N4 O5 Zn -","- C24 H23 Br3 N4 O5 Zn -","- C96 H92 Br12 N16 O20 Zn4 -","4","1","YF3173","Xu, Jie; Zhang, Kou-Lin","Preparation, characterization and luminescence-sensing properties of two ZnII MOFs with mixed 5-amino-2,4,6-tribromoisophthalic acid and bipyridyl-type ligands","Acta Crystallographica Section C Structural Chemistry","2019","75","7","","","10.1107/S2053229619007435","","","0.71073","MoKα","","0.0704","0.0365","","","0.0736","0.0837","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","215810","2020-10-21","18:00:00",""
"2021659","8.5083","0.0005","13.8444","0.001","22.496","0.0012","90","","90","","90","","2649.9","0.3","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Poly[[(μ-5-amino-2,4,6-tribromoisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)diaqua[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)oxalamide-κ^2^<i>N</i>:<i>N</i>']zinc(II)] monohydrate]","","- C22 H22 Br3 N5 O9 Zn -","- C22 H22 Br3 N5 O9 Zn -","- C88 H88 Br12 N20 O36 Zn4 -","4","1","YF3173","Xu, Jie; Zhang, Kou-Lin","Preparation, characterization and luminescence-sensing properties of two ZnII MOFs with mixed 5-amino-2,4,6-tribromoisophthalic acid and bipyridyl-type ligands","Acta Crystallographica Section C Structural Chemistry","2019","75","7","","","10.1107/S2053229619007435","","","0.71073","MoKα","","0.1097","0.0457","","","0.0688","0.0788","","","","","","0.996","","","","has coordinates,has Fobs","215810","2020-10-21","18:00:00",""
"2021660","13.2027","0.0007","13.2027","0.0007","18.3116","0.0012","90","","90","","120","","2764.3","0.3","100","2","100","2","","","","","","","","7","P 63/m","-P 6c","176","","Poly[hexakis[μ~4~-(2-carboxylatophenyl)sulfanido]di-μ~3~-chlorido-tri-μ~2~-hydroxido-octanickel(II)sodium(I)]","","- C42 H27 Cl2 Na Ni8 O15 S6 -","- C42 H27 Cl2 Na Ni8 O15 S6 -","- C84 H54 Cl4 Na2 Ni16 O30 S12 -","2","0.166667","YP3179","Zhu, Jingyan; Yan, Shan; Xiao, Hongping; Jiang, Jun; Li, Xinhua","Nickel(II) cluster-based mixed-cation coordination polymer synthesized from 2-mercaptobenzoic acid and its application","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007368","","","0.71073","MoKα","","0.0767","0.0683","","","0.2054","0.2134","","","","","","1.021","","","","has coordinates,has Fobs","215865","2020-10-21","18:00:00",""
"2021661","17.495","0.0011","6.9483","0.0004","18.1452","0.0012","90","","114.447","0.001","90","","2008","0.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tripotassium pentaeuropium hexaphosphate","","- Eu5 K3 O24 P6 -","- Eu5 K3 O24 P6 -","- Eu20 K12 O96 P24 -","4","0.5","YP3185","Xue, Ya-Li; Zhang, Ai-Yun; Han, Xiao-Yang; Cui, Xiao-Qi; Deng, Ling; Zhou, Yi-Xiang; Yu, Ya-Ping; Zhao, Dan","K~3~Eu~5~(PO~4~)~6~: hydrothermal synthesis, crystal structure and photoluminescence properties","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007794","","","0.71073","MoKα","","0.0321","0.0256","","","0.0588","0.062","","","","","","1.014","","","","has coordinates,has Fobs","215866","2020-10-21","18:00:00",""
"2021662","28.6467","0.0006","5.6358","0.0001","15.1374","0.0003","90","","103.896","0.001","90","","2372.36","0.08","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Phenyl-5-(pyridin-2-yl)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione","","- C13 H10 N4 S -","- C13 H10 N4 S -","- C104 H80 N32 S8 -","8","2","LG3239","Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel","Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900682X","","","0.71073","MoKα","","0.0685","0.0419","","","0.0868","0.0951","","","","","","1.064","","","","has coordinates,has Fobs","215867","2020-10-21","18:00:00",""
"2021663","5.5945","0.0004","18.9451","0.0012","14.2664","0.0009","90","","90.247","0.002","90","","1512.06","0.17","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate","","- C16 H14 N4 O2 S -","- C16 H14 N4 O2 S -","- C64 H56 N16 O8 S4 -","4","1","LG3239","Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel","Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900682X","","","0.71073","MoKα","","0.0708","0.0426","","","0.0896","0.1025","","","","","","1.014","","","","has coordinates,has Fobs","215867","2020-10-21","18:00:00",""
"2021664","11.498","0.0003","13.7848","0.0004","15.0417","0.0004","90","","93.466","0.0014","90","","2379.71","0.11","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","Bis(methanol-κ<i>O</i>)bis(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)zinc(II)/cadmium(II) hexabromidocadmiate(II)","","- C34 H36 Br6 Cd2.24 N8 O6 S2 Zn0.76 -","- C34 H36 Br6 Cd2.242 N8 O6 S2 Zn0.758 -","- C68 H72 Br12 Cd4.484 N16 O12 S4 Zn1.516 -","2","0.5","LG3239","Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel","Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900682X","","","0.71073","MoKα","","0.0732","0.0391","","","0.0748","0.0856","","","","","","1.014","","","","has coordinates,has disorder,has Fobs","215867","2020-10-21","18:00:00",""
"2021665","8.5198","0.0003","9.4709","0.0003","13.9682","0.0007","105.05","0.003","95.083","0.003","115.081","0.002","960.04","0.07","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","Dichlorido(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)mercury(II)","","- C16 H14 Cl2 Hg N4 O2 S -","- C16 H14 Cl2 Hg N4 O2 S -","- C32 H28 Cl4 Hg2 N8 O4 S2 -","2","1","LG3239","Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel","Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900682X","","","0.71073","MoKα","","0.0352","0.0279","","","0.0576","0.0598","","","","","","1.04","","","","has coordinates,has Fobs","215867","2020-10-21","18:00:00",""
"2021666","6.436","0.0004","7.9058","0.0004","8.3495","0.0005","104.055","0.001","90.956","0.002","96.2","0.002","409.3","0.04","296","2","296","","","","","","","","","4","P -1","-P 1","2","","<i>catena</i>-Poly[[[diaqualead(II)]-μ-croconato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^] monohydrate]","","- C5 H6 O8 Pb -","- C5 H6 O8 Pb -","- C10 H12 O16 Pb2 -","2","1","YF3176","Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos","Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007277","","","0.71073","MoKα","","0.019","0.0171","","","0.0416","0.0422","","","","","","1.219","","","","has coordinates,has Fobs","216000","2020-10-21","18:00:00",""
"2021667","6.5123","0.0003","8.8174","0.0004","13.8763","0.0006","90","","96.053","0.001","90","","792.36","0.06","298","2","297.96","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[triaquacadmium(II)]-μ-croconato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]","","- C5 H6 Cd O8 -","- C5 H6 Cd O8 -","- C20 H24 Cd4 O32 -","4","1","YF3176","Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos","Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007277","","","0.71073","MoKα","","0.0166","0.0146","","","0.0365","0.0381","","","","","","1.127","","","","has coordinates,has Fobs","216000","2020-10-21","18:00:00",""
"2021668","7.8491","0.0005","7.8762","0.0006","12.3391","0.0008","100.236","0.002","94.225","0.002","101.865","0.002","729.81","0.09","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^1^-bis({6-methyl-<i>N</i>'-[1-(pyrazin-2-yl-κ<i>N</i>^1^)ethylidene]nicotinohydrazidato-κ^2^<i>N</i>',<i>O</i>}nickel(II))","","- C26 H24 Cu2 N16 O2 -","- C26 H24 Cu2 N16 O2 -","- C26 H24 Cu2 N16 O2 -","1","0.5","YP3182","Xie, Long-Yan; Zhang, Yu; Xu, Hao; Gong, Chang-Da; Du, Xiu-Li; Li, Yang; Wang, Meng; Qin, Jie","Synthesis, structure and bioactivity of Ni^2+^ and Cu^2+^ acylhydrazone complexes","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008040","","","0.71073","MoKα","","0.0635","0.0389","","","0.0779","0.0859","","","","","","1.033","","","","has coordinates,has Fobs","216001","2020-10-21","18:00:00",""
"2021669","11.9385","0.0006","9.7023","0.0004","22.5975","0.001","90","","90","","90","","2617.5","0.2","273","2","273.15","","","","","","","","","5","P b c n","-P 2n 2ab","60","","Bis{6-methyl-<i>N</i>'-[1-(pyrazin-2-yl-κ<i>N</i>^1^)ethylidene]nicotinohydrazidato-κ^2^<i>N</i>',<i>O</i>}nickel(II)","","- C26 H24 N10 Ni O2 -","- C26 H24 N10 Ni O2 -","- C104 H96 N40 Ni4 O8 -","4","0.5","YP3182","Xie, Long-Yan; Zhang, Yu; Xu, Hao; Gong, Chang-Da; Du, Xiu-Li; Li, Yang; Wang, Meng; Qin, Jie","Synthesis, structure and bioactivity of Ni^2+^ and Cu^2+^ acylhydrazone complexes","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008040","","","0.71073","MoKα","","0.0654","0.0449","","","0.1153","0.1237","","","","","","1.05","","","","has coordinates,has Fobs","216001","2020-10-21","18:00:00",""
"2021670","13.1586","0.0005","13.1881","0.0006","23.6681","0.0012","84.996","0.002","88.444","0.002","67.5","0.002","3780.1","0.3","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","4,4'-(Cyclohexane-1,1-diyl)bis[<i>N</i>,<i>N</i>-bis(4-methoxyphenyl)aniline]","","- C46 H46 N2 O4 -","- C46 H46 N2 O4 -","- C184 H184 N8 O16 -","4","2","QP3026","Lee, Sunhee; Kwak, Soyoung; Lee, Keumhee; Kim, Byung Gi; Kim, Minseong; Wang, Dong Hwan; Han, Won-Sik","Tuning the energy level of TAPC: crystal structure and photophysical and electrochemical properties of 4,4'-(cyclohexane-1,1-diyl)bis[<i>N</i>,<i>N</i>-bis(4-methoxyphenyl)aniline]","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007101","","","0.71073","MoKα","","0.1417","0.0698","","","0.1051","0.1238","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","216002","2020-10-21","18:00:00",""
"2021671","5.0044","0.0003","38.6364","0.0014","7.6007","0.0004","90","","106.2","0.005","90","","1411.26","0.13","99.99","0.1","99.99","0.1","","","","","","","","3","P 1 21 1","P 2yb","4","αβ-<i>D</i>-Lactose","αβ-<i>D</i>-Lactose","","- C12 H22 O11 -","- C12 H22 O11 -","- C48 H88 O44 -","4","2","KY3180","Nicholls, Daniel; Elleman, Carole; Shankland, Norman; Shankland, Kenneth","A new crystalline form of αβ-<small>D</small>-lactose prepared by oven drying a concentrated aqueous solution of <small>D</small>-lactose","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008210","","x-ray","1.54184","CuKα","","0.0576","0.0475","","","0.1149","0.1198","","","","","","1.015","","","","has coordinates,has Fobs","216003","2020-10-21","18:00:00",""
"2021672","10.1029","0.0004","15.9363","0.0005","19.3855","0.0008","90","","100.64","0.004","90","","3067.5","0.2","297","2","297","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","[1,3-Bis(2-diisopropylaminoethyl)benzimidazol-2-ylidene-κ<i>C</i>^2^]dichlorido(pyridine-κ<i>N</i>)palladium(II)","","- C28 H45 Cl2 N5 Pd -","- C28 H45 Cl2 N5 Pd -","- C112 H180 Cl8 N20 Pd4 -","4","1","FN3308","Karabıyık, Hande; Yiğit, Beyhan; Yiğit, Murat; Özdemir, İsmail; Karabıyık, Hasan","Enhanced π-back-donation resulting in the <i>trans</i> labilization of a pyridine ligand in an N-heterocyclic carbene (NHC) Pd^II^ precatalyst: a case study","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619007745","","","0.71073","MoKα","","0.0475","0.0324","","","0.0673","0.074","","","","","","1.015","","","","has coordinates,has Fobs","216004","2020-10-21","18:00:00",""
"2021681","7.1296","0.0002","6.9197","0.0003","30.0061","0.0011","90","","91.066","0.003","90","","1480.09","0.09","150","0.1","150","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Trichlorido[(2-hydroxyethyl)({2-[(pyridin-2-ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate","","- C10 H18 Cl3 Cu N3 O2 -","- C10 H18 Cl3 Cu N3 O2 -","- C40 H72 Cl12 Cu4 N12 O8 -","4","1","FN3313","Mardani, Zahra; Hakimi, Mohammad; Moeini, Keyvan; Mohr, Fabian","Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with Cu^II^ and Cd^II^ along with docking studies","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008258","","","0.71073","MoKα","","0.0719","0.0677","","","0.1443","0.1459","","","","","","1.379","","","","has coordinates,has Fobs","216136","2020-10-21","18:00:00",""
"2021682","14.0924","0.0003","7.7111","0.0002","15.5819","0.0004","90","","90.317","0.003","90","","1693.23","0.07","150","0.1","150","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dichlorido{2-[2-(pyridin-2-yl)oxazolidin-3-yl]-<i>N</i>-(pyridin-2-ylmethylidene)ethanamine}cadmium(II)","","- C16 H18 Cd Cl2 N4 O -","- C16 H18 Cd Cl2 N4 O -","- C64 H72 Cd4 Cl8 N16 O4 -","4","1","FN3313","Mardani, Zahra; Hakimi, Mohammad; Moeini, Keyvan; Mohr, Fabian","Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with Cu^II^ and Cd^II^ along with docking studies","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008258","","","0.71073","MoKα","","0.032","0.0255","","","0.0511","0.0542","","","","","","1.04","","","","has coordinates,has Fobs","216136","2020-10-21","18:00:00",""
"2021683","16.535","0.0004","16.535","0.0004","18.1127","0.0004","90","","90","","90","","4952.1","0.2","296","2","296.15","","","","","","","","","5","P -4 n 2","P -4 -2n","118","","Tetrakis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)formamidinato]digold(I)disilver(I)","","- C22 H18 Ag Au N8 -","- C22 H18 Ag Au N8 -","- C176 H144 Ag8 Au8 N64 -","8","1","QS3083","Hsu, Wayne","Luminescence properties and optimized structural conformations of the S~0~, S~1~ and T~1~ states of a tetranuclear formamidinate complex based on Au^I^ and Ag^I^ metal ions","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008581","","","0.71073","MoKα","","0.041","0.0324","","","0.0771","0.0802","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","216511","2020-10-21","18:00:00",""
"2021684","11.502","0.007","20.059","0.013","13.735","0.009","90","","101.716","0.019","90","","3103","3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[[μ-4,4'-bis(2-methylimidazol-1-yl)diphenyl ether-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ-4,4'-sulfonyldibenzoato-κ^2^<i>O</i>:<i>O</i>')zinc(II)],","","- C34 H26 N4 O7 S Zn -","- C34 H26 N4 O7 S Zn -","- C136 H104 N16 O28 S4 Zn4 -","4","1","SK3727","Pan, Chen-Dong; Wang, Jun; Xu, Ju-Qin; Zhang, Kang-Feng; Wang, Xiao-Wan","A threefold interpenetrating two-dimensional zinc(II) coordination polymer: synthesis, crystal structure and selective luminescence sensing properties","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008635","","","0.71073","MoKα","","0.0868","0.0474","","","0.087","0.0948","","","","","","1.028","","","","has coordinates","216512","2020-10-21","18:00:00",""
"2021685","9.506","0.002","22.483","0.004","10.684","0.004","90","","111.37","0.04","90","","2126.4","1.1","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[(μ-4,4'-bipyridine)(μ~3~-3,4'-oxydibenzoato)cobalt(II)]","","- C24 H16 Co N2 O5 -","- C24 H16 Co N2 O5 -","- C96 H64 Co4 N8 O20 -","4","1","LF3097","Lan, Wenlong; Zhou, Zhen; Jia, Fu-Chao; Hao, Xiaoyun; Dou, Yong; Yang, Lu; Liu, Hui; Liu, Qingyun; Zhang, Daopeng","A new three-dimensional cobalt(II) coordination polymer based on V-shaped 3,4'-oxydibenzoate: synthesis, crystal structure and magnetic properties","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008337","","","0.71073","MoKα","","0.1032","0.0576","","","0.1265","0.1615","","","","","","1.046","","","","has coordinates,has Fobs","216558","2020-10-21","18:00:00",""
"2021686","19.0555","0.0006","12.384","0.0005","17.8388","0.0007","90","","90","","90","","4209.7","0.3","193","2","193","","","","","","","","","4","P b c n","-P 2n 2ab","60","","2,2-Bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol","","- C24 H26 N4 O -","- C24 H26 N4 O -","- C192 H208 N32 O8 -","8","1","FN3307","Böhme, Uwe; Schwarzer, Anke; Günther, Betty","The heteroscorpionate ligand 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol and an easy preparation of its tungsten complex","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008362","","","0.71073","MoKα","","0.0696","0.0452","","","0.0959","0.1139","","","","","","1.1","","","","has coordinates,has Fobs","216559","2020-10-21","18:00:00",""
"2021687","9.3157","0.0006","8.4063","0.0003","17.4678","0.001","90","","93.222","0.005","90","","1365.75","0.13","153","2","153","","","","","","","","","6","P 1 c 1","P -2yc","7","","<i>cis</i>-[2,2-Bis(3,5-dimethylpyrazolyl)-1,1-diphenylethanolato]chloridodioxidotungsten(VI) tetrahydrofuran monosolvate","","- C28 H33 Cl N4 O4 W -","- C28 H33 Cl N4 O4 W -","- C56 H66 Cl2 N8 O8 W2 -","2","1","FN3307","Böhme, Uwe; Schwarzer, Anke; Günther, Betty","The heteroscorpionate ligand 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol and an easy preparation of its tungsten complex","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008362","","","0.71073","MoKα","","0.0273","0.0238","","","0.0519","0.0545","","","","","","1.083","","","","has coordinates","216559","2020-10-21","18:00:00",""
"2021688","11.06","0.0006","17.1537","0.0009","11.7342","0.0005","90","","95.499","0.004","90","","2215.97","0.19","223","2","223","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[(μ~5~-benzene-1,3,5-tricarboxylato-κ^6^O^1^:O^1^':O^3^:O^3^:O^5^,O^5^'){μ~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-κ^3^<i>N</i>:<i>N</i>':<i>N</i>''}di-μ~3~-hydroxido-dicobalt(II)]","","- C21 H16 Co2 N6 O7 -","- C21 H16 Co2 N6 O7 -","- C84 H64 Co8 N24 O28 -","4","1","KY3169","Zhang, Ya-Qian; Blatov, Vladislav A.; Lv, Xiu-Xiu; Tang, Ding-Yi; Qian, Lin-Lu; Li, Ke; Li, Bao-Long","Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900826X","","","0.71073","MoKα","","0.0714","0.0451","","","0.0928","0.1079","","","","","","1.074","","","","has coordinates","216595","2020-10-21","18:00:00",""
"2021689","10.9425","0.001","11.458","0.0009","11.6193","0.001","89.524","0.007","69.945","0.008","64.669","0.008","1220.4","0.2","223","2","223.15","","","","","","","","","5","P -1","-P 1","2","","Poly[[diaquabis(μ~3~-benzene-1,3,5-tricarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis{μ~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-κ^3^<i>N</i>:<i>N</i>':<i>N</i>''}tetra-μ~3~-hydroxido-tetracopper(II)] monohydrate]","","- C42 H38 Cu4 N12 O17 -","- C42 H38 Cu4 N12 O17 -","- C42 H38 Cu4 N12 O17 -","1","0.5","KY3169","Zhang, Ya-Qian; Blatov, Vladislav A.; Lv, Xiu-Xiu; Tang, Ding-Yi; Qian, Lin-Lu; Li, Ke; Li, Bao-Long","Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands","Acta Crystallographica Section C","2019","75","7","","","10.1107/S205322961900826X","","","0.71073","MoKα","","0.0782","0.0533","","","0.1306","0.15","","","","","","1.038","","","","has coordinates,has disorder","216595","2020-10-21","18:00:00",""
"2021690","24.1578","0.0003","16.1342","0.0003","24.0155","0.0004","90","","90.4848","0.0012","90","","9360.1","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[hexathiocyanatotetrakis{μ~3~-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate]","","- C78 H91 Cd3 N42 O3.5 S6 -","- C78 H91 Cd3 N42 O3.5 S6 -","- C312 H364 Cd12 N168 O14 S24 -","4","0.5","FN3312","Wang, Xia; Ling, Ning; Li, Hanbing; Xiao, Xiaohe; Zhang, Yawen","Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008714","","x-ray","1.54184","CuKα","","0.0491","0.0397","","","0.105","0.1138","","","","","","1.026","","","","has coordinates,has Fobs","216610","2020-10-21","18:00:00",""
"2021691","23.8845","0.0004","16.222","0.0003","23.6679","0.0004","90","","90.502","0.001","90","","9169.9","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[hexathiocyanatotetrakis{μ~3~-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3.5-hydrate]","","- C156 H182 N84 O7 S12 Zn6 -","- C78 H91 N42 O3.5 S6 Zn3 -","- C312 H364 N168 O14 S24 Zn12 -","4","0.5","FN3312","Wang, Xia; Ling, Ning; Li, Hanbing; Xiao, Xiaohe; Zhang, Yawen","Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand","Acta Crystallographica Section C","2019","75","7","","","10.1107/S2053229619008714","","x-ray","1.54178","CuKα","","0.0582","0.0532","","","0.1452","0.1516","","","","","","1.064","","","","has coordinates,has Fobs","216610","2020-10-21","18:00:00",""
"2021692","6.914","0.0003","10.0641","0.0005","10.1532","0.0005","102.153","0.004","100.951","0.004","99.745","0.004","661.77","0.06","300.7","0.14","300.7","0.14","","","","","","","","5","P -1","-P 1","2","","2-(4-Nitrobenzenesulfonamido)benzoic acid","","- C13 H10 N2 O6 S -","- C13 H10 N2 O6 S -","- C26 H20 N4 O12 S2 -","2","1","QS3085","Bomfim Filho, Lucius Flavius Ourives; Rocha, Cleidivania; Rodrigues, Bernardo Lages; Beraldo, Heloisa; Teixeira, Leticia Regina","Synthesis, crystal structure and studies on the interaction with albumin of a new silver(I) complex based on 2-(4-nitrobenzenesulfonamido)benzoic acid","Acta Crystallographica Section C","2019","75","7","1011","1020","10.1107/S2053229619008593","","","0.71073","MoKα","","0.0486","0.0408","","","0.107","0.116","","","","","","1.061","","","","has coordinates,has Fobs","216640","2020-10-21","18:00:00",""
"2021693","19.9216","0.0007","5.2391","0.0002","13.086","0.0004","90","","91.864","0.003","90","","1365.08","0.08","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H9 Ag N2 O6 S -","- C13 H9 Ag N2 O6 S -","- C52 H36 Ag4 N8 O24 S4 -","4","1","QS3085","Bomfim Filho, Lucius Flavius Ourives; Rocha, Cleidivania; Rodrigues, Bernardo Lages; Beraldo, Heloisa; Teixeira, Leticia Regina","Synthesis, crystal structure and studies on the interaction with albumin of a new silver(I) complex based on 2-(4-nitrobenzenesulfonamido)benzoic acid","Acta Crystallographica Section C","2019","75","7","1011","1020","10.1107/S2053229619008593","","","0.71073","MoKα","","0.057","0.0371","","","0.0728","0.0818","","","","","","1.073","","","","has coordinates,has Fobs","216640","2020-10-21","18:00:00",""
"2021696","13.9295","0.0007","17.8065","0.0009","7.1429","0.0004","90","","90","","90","","1771.69","0.16","100","2","100","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C10 H9 N O4 -","- C10 H9 N O4 -","- C80 H72 N8 O32 -","8","1","UK3175","Pogoda, Dorota; Janczak, Jan; Pawlak, Sylwia; Zaworotko, Michael; Videnova-Adrabinska, Veneta","Tautomeric polymorphism of the neuroactive inhibitor kynurenic acid","Acta Crystallographica Section C","2019","75","6","793","805","10.1107/S2053229619005990","","","0.71073","MoKα","","0.0325","0.0296","","","0.0776","0.0799","","","","","","1.001","","","","has coordinates,has Fobs","216712","2020-10-21","18:00:00",""
"2021697","4.9552","0.0003","10.8444","0.0006","22.7982","0.0011","90","","90","","90","","1225.09","0.12","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Kynurenic acid dimethyl sulfoxide monosolvate","4-Hydroxyquinoline-2-carboxylic acid dimethyl sulfoxide monosolvate","","- C12 H13 N O4 S -","- C12 H13 N O4 S -","- C48 H52 N4 O16 S4 -","4","1","UK3175","Pogoda, Dorota; Janczak, Jan; Pawlak, Sylwia; Zaworotko, Michael; Videnova-Adrabinska, Veneta","Tautomeric polymorphism of the neuroactive inhibitor kynurenic acid","Acta Crystallographica Section C","2019","75","6","793","805","10.1107/S2053229619005990","","","0.71073","MoKα","","0.043","0.036","","","0.0808","0.0849","","","","","","1","","","","has coordinates,has Fobs","216712","2020-10-21","18:00:00",""
"2021698","9.0313","0.0005","10.2649","0.0006","14.3901","0.001","90","","92.35","0.008","90","","1332.92","0.14","213","2","213","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5,6-Bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine","","- C16 H10 N4 O2 -","- C16 H10 N4 O2 -","- C64 H40 N16 O8 -","4","1","YP3186","Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald","Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand","Acta Crystallographica Section C Structural Chemistry","2019","75","8","","","10.1107/S2053229619008301","","","0.71073","MoKα","","0.0517","0.0294","","","0.0598","0.0629","","","","","","0.79","","","","has coordinates,has Fobs","216788","2020-10-21","18:00:00",""
"2021699","19.7746","0.0009","6.7721","0.0003","25.0692","0.0008","90","","99.286","0.005","90","","3313.2","0.2","213","2","213","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[bis[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^]lead(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]","","- C34 H20 N10 O4 Pb S2 -","- C34 H20 N10 O4 Pb S2 -","- C136 H80 N40 O16 Pb4 S8 -","4","1","YP3186","Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald","Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand","Acta Crystallographica Section C Structural Chemistry","2019","75","8","","","10.1107/S2053229619008301","","","0.71073","MoKα","","0.0307","0.0229","","","0.0541","0.0553","","","","","","0.913","","","","has coordinates,has Fobs","216788","2020-10-21","18:00:00",""
"2021700","10.5123","0.0008","12.2682","0.0008","15.6379","0.001","66.834","0.005","80.26","0.006","67.514","0.005","1712.8","0.2","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","Di-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^;κ^2^<i>N</i>^5^:<i>N</i>^1^-bis{[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^](nitrato-κ^2^<i>O</i>,<i>O</i>')lead(II)}","","- C68 H40 N24 O14 Pb2 -","- C68 H40 N24 O14 Pb2 -","- C68 H40 N24 O14 Pb2 -","1","0.5","YP3186","Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald","Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand","Acta Crystallographica Section C Structural Chemistry","2019","75","8","","","10.1107/S2053229619008301","","","0.71073","MoKα","","0.0345","0.0259","","","0.0557","0.0573","","","","","","0.931","","","","has coordinates,has Fobs","216788","2020-10-21","18:00:00",""
"2021701","6.1381","0.0004","13.7467","0.0008","10.0349","0.0005","90","","95.813","0.005","90","","842.38","0.09","105.01","0.11","105","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hypoxanthinium nitrate monohydrate","6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate","","- C5 H7 N5 O5 -","- C5 H7 N5 O5 -","- C20 H28 N20 O20 -","4","1","QP3027","Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria","Differences and similarities among hypoxanthinium nitrate hydrate structures","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008702","","","0.71073","MoKα","","0.0623","0.0387","","","0.0806","0.0843","","","","","","0.927","","","","has coordinates,has Fobs","216789","2020-10-21","18:00:00",""
"2021702","6.241","0.004","13.726","0.003","10.095","0.005","90","","90","","90","","864.8","0.7","285","","285","","","","","","","","","4","P m n b","-P 2bc 2a","62","Hypoxanthinium nitrate monohydrate","6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate","","- C5 H7 N5 O5 -","- C5 H7 N5 O5 -","- C20 H28 N20 O20 -","4","0.5","QP3027","Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria","Differences and similarities among hypoxanthinium nitrate hydrate structures","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008702","","","0.71073","MoKα","","0.0621","0.0418","","","0.116","0.1292","","","","","","1.107","","","","has coordinates,has Fobs","216789","2020-10-21","18:00:00",""
"2021703","10.8485","0.0008","10.1717","0.0006","11.2851","0.0011","90","","104.812","0.009","90","","1203.9","0.17","20","","20","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hydroxonium hypoxanthinium dinitrate dihydrate","Oxidanium 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium dinitrate dihydrate","","- C5 H12 N6 O10 -","- C5 H12 N6 O10 -","- C20 H48 N24 O40 -","4","1","QP3027","Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria","Differences and similarities among hypoxanthinium nitrate hydrate structures","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008702","","","0.71073","MoKα","","0.0714","0.0496","","","0.1174","0.1348","","","","","","1.07","","","","has coordinates,has Fobs","216789","2020-10-21","18:00:00",""
"2021704","10.9025","0.0004","10.1712","0.0003","11.3174","0.0004","90","","105.264","0.004","90","","1210.73","0.07","100","0.1","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hydroxonium hypoxanthinium dinitrate dihydrate","Oxidanium 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium dinitrate dihydrate","","- C5 H12 N6 O10 -","- C5 H12 N6 O10 -","- C20 H48 N24 O40 -","4","1","QP3027","Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria","Differences and similarities among hypoxanthinium nitrate hydrate structures","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008702","","","1.54184","CuKα","","0.049","0.0408","","","0.1076","0.1145","","","","","","1.078","","","","has coordinates,has Fobs","216789","2020-10-21","18:00:00",""
"2021705","6.1156","0.0018","13.754","0.002","10.0367","0.0019","90","0.014","96.52","0.02","90","0.017","838.8","0.3","20","","20","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hypoxanthinium nitrate monohydrate","6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate","","- C5 H7 N5 O5 -","- C5 H7 N5 O5 -","- C20 H28 N20 O20 -","4","1","QP3027","Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria","Differences and similarities among hypoxanthinium nitrate hydrate structures","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008702","","","0.71073","MoKα","","0.1377","0.0938","","","0.2614","0.2923","","","","","","1.054","","","","has coordinates,has Fobs","216789","2020-10-21","18:00:00",""
"2021706","9.2402","0.0004","25.5312","0.0011","12.5727","0.0006","90","","103.173","0.002","90","","2888","0.2","150","2","150.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[(μ~2~-succinato-κ^2^<i>O</i>:<i>O</i>'){μ~2~-tris[4-(1,2,4-triazol-1-yl)phenyl]amine-κ^2^<i>N</i>:<i>N</i>'}copper(II)] dihydrate]","","- C28 H26 Cu N10 O6 -","- C28 H26 Cu N10 O6 -","- C112 H104 Cu4 N40 O24 -","4","1","SK3732","Qian, Lin-Lu; Wang, Zhi-Xiang; Tian, Hai-Xin; Li, Min; Li, Bao-Long; Li, Hai-Yan","Synthesis, structure and photocatalytic degradation of organic dyes of a copper(II) metal‒organic framework (Cu‒MOF) with a 4-coordinated three-dimensional CdSO~4~ topology","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009306","","","0.71073","MoKα","","0.0486","0.0353","","","0.0856","0.0916","","","","","","1.033","","","","has coordinates,has Fobs","216790","2020-10-21","18:00:00",""
"2021707","7.0872","0.0007","8.4024","0.0009","17.4973","0.0017","90","","93.608","0.003","90","","1039.89","0.18","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[(μ~3~-1-amino-5-carboxybenzene-3,4-dicarboxylato)diaquacadmium(II)]","","- C9 H9 Cd N O8 -","- C9 H9 Cd N O8 -","- C36 H36 Cd4 N4 O32 -","4","1","CU3148","Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei","Two new Cd^II^ and Zn^II^ coordination polymers incorporating 1-aminobenzene-3,4,5-tricarboxylic acid: synthesis, crystal structure and characterization","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009227","","","0.71073","MoKα","","0.0185","0.0166","","","0.0462","0.0472","","","","","","1.083","","","","has coordinates,has Fobs","216791","2020-10-21","18:00:00",""
"2021708","7.248","0.0003","9.3135","0.0003","17.2244","0.0006","102.62","0.001","95.86","0.001","99.15","0.001","1108.83","0.07","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[bis(μ~5~-1-aminobenzene-3,4,5-tricarboxylato)triaquatrizinc(II)] dihydrate]","","- C18 H18 N2 O17 Zn3 -","- C18 H18 N2 O17 Zn3 -","- C36 H36 N4 O34 Zn6 -","2","1","CU3148","Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei","Two new Cd^II^ and Zn^II^ coordination polymers incorporating 1-aminobenzene-3,4,5-tricarboxylic acid: synthesis, crystal structure and characterization","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009227","","","0.71073","MoKα","","0.0351","0.0281","","","0.0721","0.0752","","","","","","1.021","","","","has coordinates,has Fobs","216791","2020-10-21","18:00:00",""
"2021709","16.4855","0.0004","9.2994","0.0003","19.0422","0.0005","90","","113.403","0.001","90","","2679.11","0.13","150","2","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Methyl-<i>N</i>-[3-(1,2,2-triphenylethenyl)phenyl]benzenesulfonamide","","- C33 H27 N O2 S -","- C33 H27 N O2 S -","- C132 H108 N4 O8 S4 -","4","1","FN3314","Jia, Lei; Zhang, Jun; Du, Lin","A novel tetraphenylethylene derivative: 4-methyl-<i>N</i>-[3-(1,2,2-triphenylethenyl)phenyl]benzenesulfonamide with aggregation-induced emission","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009525","","","0.71073","MoKα","","0.0925","0.0512","","","0.0969","0.1173","","","","","","1.071","","","","has coordinates,has Fobs","216792","2020-10-21","18:00:00",""
"2021710","12.413","0.005","13.394","0.005","16.368","0.005","87.899","0.005","79.578","0.005","66.635","0.005","2455.1","1.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Diaqua(6,6'-{(1<i>E</i>,1'<i>E</i>)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenolato)-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^)aluminium(III) nitrate ethanol monosolvate","","- C24 H28 Al N3 O10 -","- C24 H28 Al N3 O10 -","- C96 H112 Al4 N12 O40 -","4","2","QF3029","Truscott, James Charles; Conradie, Jeanet; Swart, Hendrik C.; Duvenhage, Mart-Marie; Visser, Hendrik Gideon","Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008805","","","0.71069","MoKα","","0.1089","0.0562","","","0.1316","0.1627","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","216793","2020-10-21","18:00:00",""
"2021711","12.399","0.005","13.58","0.005","16.419","0.005","86.818","0.005","78.871","0.005","66.124","0.005","2479.7","1.6","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Diaqua(6,6'-{(1<i>E</i>,1'<i>E</i>)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenolato)-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^)gallium(III) nitrate ethanol monosolvate","","- C24 H28 Ga N3 O10 -","- C24 H28 Ga N3 O10 -","- C96 H112 Ga4 N12 O40 -","4","2","QF3029","Truscott, James Charles; Conradie, Jeanet; Swart, Hendrik C.; Duvenhage, Mart-Marie; Visser, Hendrik Gideon","Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008805","","","0.71073","MoKα","","0.0517","0.0442","","","0.1075","0.1136","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","216793","2020-10-21","18:00:00",""
"2021712","15.051","0.007","5.295","0.002","26.548","0.011","90","","97.372","0.007","90","","2098.3","1.5","205","","205","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","{2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4<i>H</i>-1,3-benzothiazin-4-one","","- C20 H23 F3 N4 O3 S -","- C20 H23 F3 N4 O3 S -","- C80 H92 F12 N16 O12 S4 -","4","1","YO3065","Zhang, Gang; Aldrich, Courtney C.","Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009185","","","0.71073","MoKα","","0.075","0.0473","","","0.1064","0.1218","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","216794","2020-10-21","18:00:00",""
"2021713","6.8216","0.0001","8.1815","0.0001","8.8083","0.0001","95.146","0.008","106.652","0.008","108.317","0.007","438.3","0.04","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate]","","- C4 H8 Ba O8 -","- C4 H8 Ba O8 -","- C8 H16 Ba2 O16 -","2","1","LF3099","Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.","New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009082","","","0.71073","MoKα","","0.0309","0.0249","","","0.0466","0.0486","","","","","","1.136","","","","has coordinates,has Fobs","216917","2020-10-21","18:00:00",""
"2021714","6.0313","0.0002","7.7677","0.0003","8.6375","0.0003","101.27","0.002","94.952","0.002","111.578","0.002","363.45","0.02","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Poly[[diaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)strontium] monohydrate]","","- C4 H6 O7 Sr -","- C4 H6 O7 Sr -","- C8 H12 O14 Sr2 -","2","1","LF3099","Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.","New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009082","","","0.71073","MoKα","","0.0215","0.0181","","","0.0424","0.0433","","","","","","1.069","","","","has coordinates,has Fobs","216917","2020-10-21","18:00:00",""
"2021715","6.8271","0.0007","8.1878","0.0009","8.8227","0.0009","95.18","0.04","106.64","0.05","108.33","0.04","439.6","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium/strontium(0.85/0.15)] monohydrate]","","- C4 H8 Ba0.85 O8 Sr0.15 -","- C4 H8 Ba0.85 O8 Sr0.15 -","- C8 H16 Ba1.7 O16 Sr0.3 -","2","1","LF3099","Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.","New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009082","","","0.71073","MoKα","","0.0243","0.0227","","","0.0584","0.0595","","","","","","1.132","","","","has coordinates,has disorder,has Fobs","216917","2020-10-21","18:00:00",""
"2021716","15.146","0.003","12.2411","0.0011","17.6555","0.0016","90","","99.104","0.002","90","","3232.2","0.8","293.15","","293.15","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","<i>catena</i>-Poly[[[aquacadmium(II)]-bis(μ-4b,5,7,7a-tetrahydro-4b,7a-epiminomethanoimino-6<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-6,13-dione)] bis(perchlorate) dihydrate]","","- C28 H26 Cd Cl2 N12 O15 -","- C28 H26 Cd Cl2 N12 O15 -","- C112 H104 Cd4 Cl8 N48 O60 -","4","0.5","LG3244","Tayade, Sakharam B.; Markad, Datta; Kumbhar, Avinash S.; Erxleben, Andrea; Chakravarty, Debamitra","Coordination polymers of Cd^II^ and Pb^II^ derived from bipyridine‒glycoluril: influence of metal-ion size and counter-ions","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008325","","","0.71073","MoKα","","0.0288","0.0256","","","0.0616","0.0638","","","","","","1.109","","","","has coordinates,has Fobs","216918","2020-10-21","18:00:00",""
"2021717","15.2909","0.0003","14.2702","0.0003","15.4064","0.0004","90","","92.174","0.002","90","","3359.32","0.13","293.15","","293.15","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","<i>catena</i>-Poly[[lead(II)-bis(μ-4b,5,7,7a-tetrahydro-4b,7a-epiminomethanoimino-6<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-6,13-dione)] bis(perchlorate) dihydrate]","","- C28 H24 Cl2 N12 O14 Pb -","- C28 H24 Cl2 N12 O14 Pb -","- C112 H96 Cl8 N48 O56 Pb4 -","4","0.5","LG3244","Tayade, Sakharam B.; Markad, Datta; Kumbhar, Avinash S.; Erxleben, Andrea; Chakravarty, Debamitra","Coordination polymers of Cd^II^ and Pb^II^ derived from bipyridine‒glycoluril: influence of metal-ion size and counter-ions","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008325","","","0.71073","MoKα","","0.03","0.0259","","","0.0683","0.0705","","","","","","1.056","","","","has coordinates,has Fobs","216918","2020-10-21","18:00:00",""
"2021718","22.1247","0.0017","8.7081","0.0008","18.2738","0.0015","90","","90","","90","","3520.7","0.5","298","2","298","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","Lesinurad","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid","","- C17 H14 Br N3 O2 S -","- C17 H14 Br N3 O2 S -","- C136 H112 Br8 N24 O16 S8 -","8","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.9246","","","","","","","has coordinates","216919","2020-10-21","18:00:00",""
"2021719","9.0092","0.001","9.2165","0.001","11.6947","0.0013","80.899","0.006","79.931","0.006","88.024","0.006","944.03","0.18","298","2","298","2","","","","","","","","6","P -1","-P 1","2","Lesinurad methanol monosolvate","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid methanol monosolvate","","- C18 H18 Br N3 O3 S -","- C18 H18 Br N3 O3 S -","- C36 H36 Br2 N6 O6 S2 -","2","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","","","0.71073","MoKα","","0.0806","0.0519","","","0.1134","0.1279","","","","","","1.043","","","","has coordinates,has Fobs","216919","2020-10-21","18:00:00",""
"2021720","13.292","0.006","7.366","0.003","20.193","0.009","90","","92.857","0.006","90","","1974.6","1.5","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Lesinurad ethanol monosolvate","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid ethanol monosolvate","","- C19 H20 Br N3 O3 S -","- C19 H20 Br N3 O3 S -","- C76 H80 Br4 N12 O12 S4 -","4","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","","","0.71073","MoKα","","0.1095","0.0684","","","0.1623","0.1926","","","","","","1.202","","","","has coordinates,has Fobs","216919","2020-10-21","18:00:00",""
"2021721","15.1245","0.0008","6.6975","0.0003","25.826","0.0013","90","","101.045","0.002","90","","2567.6","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Lesinurad‒caffeine (1/1)","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid‒3,7-dihydro-1,3,7-trimethyl-1<i>H</i>-purine-2,6-dione (1/1)","","- C25 H24 Br N7 O4 S -","- C25 H24 Br N7 O4 S -","- C100 H96 Br4 N28 O16 S4 -","4","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","","","0.71073","MoKα","","0.0329","0.0256","","","0.0606","0.0639","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","216919","2020-10-21","18:00:00",""
"2021722","14.0851","0.0014","6.9721","0.0007","23.1952","0.0019","90","","95.476","0.015","90","","2267.4","0.4","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Lesinurad‒nicotinamide (1/1)","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetic acid‒nicotinamide (1/1)","","- C23 H20 Br N5 O3 S -","- C23 H20 Br N5 O3 S -","- C92 H80 Br4 N20 O12 S4 -","4","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","powder diffraction","","1.5418","CuKα","","","","","","","","","","2.3809","","","","","","","has coordinates","216919","2020-10-21","18:00:00",""
"2021723","10.8067","0.0012","12.1242","0.0012","7.5869","0.0007","97.387","0.017","92.495","0.013","95.23","0.015","980.16","0.18","298","2","298","2","","","","","","","","6","P -1","-P 1","2","Lesinurad‒urea (1/1)","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetic acid‒urea (1/1)","","- C18 H18 Br N5 O3 S -","- C18 H18 Br N5 O3 S -","- C36 H36 Br2 N10 O6 S2 -","2","1","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.5179","","","","","","","has coordinates","216919","2020-10-21","18:00:00",""
"2021724","10.9993","0.0005","15.229","0.0005","24.0797","0.001","90","","103.193","0.004","90","","3927.1","0.3","150","0.1","150","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Lesinurad‒urea (1/1)","2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid‒urea (1/1)","","- C18 H18 Br N5 O3 S -","- C18 H18 Br N5 O3 S -","- C144 H144 Br8 N40 O24 S8 -","8","2","CU3152","Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir","Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619008829","","x-ray","0.71073","MoKα","","0.1135","0.0645","","","0.1086","0.1317","","","","","","1.0493","","","","has coordinates,has Fobs","216919","2020-10-21","18:00:00",""
"2021725","10.4597","0.0009","12.798","0.0006","15.0545","0.0009","90","","98.709","0.005","90","","1992","0.2","296","2","296","2","","","","","","","","5","P 1 n 1","P -2yac","7","","Poly[(μ~4~-biphenyl-2,2',5,5'-tetracarboxylato){μ~2~-1,3-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}dicobalt(II)]","","- C44 H34 Co2 N8 O8 -","- C44 H34 Co2 N8 O8 -","- C88 H68 Co4 N16 O16 -","2","1","YF3180","Su, Feng; Zhou, Cheng-Yong; Wu, Lin-Tao; Wu, Xi; Su, Jing; Han, Chun; Wang, Zhi-Jun","Two Co^II^ coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic acid with flexible N-donor ligands: syntheses, structures and magnetic properties","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009136","","","0.71073","MoKα","","0.1324","0.0681","","","0.1527","0.1831","","","","","","1.003","","","","has coordinates,has Fobs","216920","2020-10-21","18:00:00",""
"2021726","21.263","0.004","12.366","0.002","19.608","0.004","90","","120.91","0.03","90","","4423","2","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[aqua(μ~4~-biphenyl-2,2',5,5'-tetracarboxylato){1,4-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}dicobalt(II)] dihydrate]","","- C44 H46 Co2 N2 O14 -","- C44 H42 Co2 N8 O12 -","- C176 H168 Co8 N32 O48 -","4","0.5","YF3180","Su, Feng; Zhou, Cheng-Yong; Wu, Lin-Tao; Wu, Xi; Su, Jing; Han, Chun; Wang, Zhi-Jun","Two Co^II^ coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic acid with flexible N-donor ligands: syntheses, structures and magnetic properties","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009136","","","0.71073","MoKα","","0.0456","0.042","","","0.1161","0.1187","","","","","","1.033","","","","has coordinates,has Fobs","216920","2020-10-21","18:00:00",""
"2021727","8.1442","0.0004","9.2736","0.0005","17.1777","0.001","76.525","0.005","80.08","0.004","76.808","0.004","1218.6","0.12","100","0.19","100","0.19","","","","","","","","6","P -1","-P 1","2","","Bis[<i>N</i>,<i>N</i>'-bis(2-sulfonatoethyl)-1,4,5,8-naphthalene diimide] di-μ-hydroxido-bis[tetraaquaaluminium(III)] tetrahydrate","","- C36 H50 Al2 N4 O34 S4 -","- C36 H50 Al2 N4 O34 S4 -","- C36 H50 Al2 N4 O34 S4 -","1","0.5","QP3031","Ke, Hua; Liao, Jian-Zhen; Lu, Can-Zhong","Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene diimide derivative and a double hydroxide-bridged dinuclear Al^III^ aqua ion cluster","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009872","","x-ray","1.54184","CuKα","","0.0711","0.0516","","","0.1315","0.1473","","","","","","1.048","","","","has coordinates,has Fobs","217004","2020-10-21","18:00:00",""
"2021728","10.4471","0.0004","10.9855","0.0005","11.6347","0.0005","83.241","0.001","70.219","0.001","79.242","0.001","1232.25","0.09","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[tetraaquacadmium(II)]-μ~2~-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)] 1.66-hydrate]","","- C22 H25.32 Cd N2 O13.66 -","- C22 H25.32 Cd N2 O13.66 -","- C44 H50.64 Cd2 N4 O27.32 -","2","1","SK3734","Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei","Effect of pH on the construction of Cd^II^ coordination polymers involving the 1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium) ligand","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619010192","","","0.71073","MoKα","","0.0338","0.0278","","","0.0655","0.0679","","","","","","1.051","","","","has coordinates,has Fobs","217273","2020-10-21","18:00:00",""
"2021729","4.6802","0.0007","15.507","0.002","12.8345","0.0017","90","","93.757","0.005","90","","929.5","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[{μ~6~-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)}cadmium(II)]","","- C22 H14 Cd N2 O8 -","- C22 H14 Cd N2 O8 -","- C44 H28 Cd2 N4 O16 -","2","0.5","SK3734","Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei","Effect of pH on the construction of Cd^II^ coordination polymers involving the 1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium) ligand","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619010192","","","0.71073","MoKα","","0.06","0.0398","","","0.0999","0.108","","","","","","1.066","","","","has coordinates,has Fobs","217273","2020-10-21","18:00:00",""
"2021730","10.7545","0.0003","6.47168","0.00018","30.0313","0.0009","90","","96.456","0.003","90","","2076.91","0.1","294.76","0.1","294.76","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Carbamazepine‒3,5-dinitrobenzoic acid (1/1)","5<i>H</i>-Dibenzo[<i>b</i>,<i>f</i>]azepine-5-carboxamide‒3,5-dinitrobenzoic acid (1/1)","","- C22 H16 N4 O7 -","- C22 H16 N4 O7 -","- C88 H64 N16 O28 -","4","1","YF3179","Pawledzio, Sylwia; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619009896","","x-ray","0.71073","MoKα","","0.0502","0.0414","","","0.1061","0.1119","","","","","","1.035","","","","has coordinates,has Fobs","217274","2020-10-21","18:00:00",""
"2021731","7.3336","0.0006","7.9301","0.0007","12.578","0.0012","107.14","0.008","104.982","0.007","94.285","0.007","666.16","0.11","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","(<i>E</i>)-2-(2-Fluorobenzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one","","- C18 H15 F O2 -","- C18 H15 F O2 -","- C36 H30 F2 O4 -","2","1","SK3735","Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige","Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619010118","","","0.71073","MoKα","","0.0498","0.0423","","","0.0987","0.1049","","","","","","1.072","","","","has coordinates,has Fobs","217281","2020-10-21","18:00:00",""
"2021732","17.1415","0.0007","11.7917","0.0004","17.3364","0.0007","90","","101.165","0.004","90","","3437.8","0.2","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-Amino-4-(2-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride","","- C19 H19 Cl F N3 O -","- C19 H19 Cl F N3 O -","- C152 H152 Cl8 F8 N24 O8 -","8","2","SK3735","Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige","Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619010118","","","0.71073","MoKα","","0.0563","0.0427","","","0.094","0.1019","","","","","","1.043","","","","has coordinates,has Fobs","217281","2020-10-21","18:00:00",""
"2021733","8.7725","0.0009","11.9161","0.001","17.1473","0.0015","90","","102.626","0.01","90","","1749.1","0.3","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-Amino-4-(4-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride","","- C19 H19 Cl F N3 O -","- C19 H19 Cl F N3 O -","- C76 H76 Cl4 F4 N12 O4 -","4","1","SK3735","Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige","Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives","Acta Crystallographica Section C","2019","75","8","","","10.1107/S2053229619010118","","","0.71073","MoKα","","0.0634","0.0515","","","0.1175","0.1256","","","","","","1.073","","","","has coordinates,has Fobs","217281","2020-10-21","18:00:00",""
"2021734","12.6321","0.0017","13.9512","0.0019","14.792","0.002","90","","113.077","0.002","90","","2398.2","0.6","240","2","240","2","","","","","","","synthesis","6","P 1 21 1","P 2yb","4","","[[<i>D</i>-βVal^3,7^]Ascidiacyclamide(2-)]aqua-μ-carbonato-dicopper(II) monohydrate","","- C39 H58 Cu2 N8 O11 S2 -","- C39 H58 Cu2 N8 O11 S2 -","- C78 H116 Cu4 N16 O22 S4 -","2","1","CU3139","Asano, Akiko; Doi, Mitsinobu","A bis-copper(II)‒[<small>D</small>-βVal^3,7^]ascidiacyclamide complex enveloping two square pyramids and sharing an apex atom from a carbonate anion","Acta Crystallographica Section C","2019","75","8","1182","1187","10.1107/S2053229619007952","","","0.71073","MoKα","","0.1251","0.1145","","","0.2753","0.2832","","","","","","1.043","","","","has coordinates,has Fobs","217305","2020-10-21","18:00:00",""
"2021735","16.9417","0.0003","7.45114","0.00013","23.0287","0.0004","90","","104.983","0.0018","90","","2808.2","0.09","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-{5-[4-(Dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile","","- C16 H15 N3 -","- C16 H15 N3 -","- C128 H120 N24 -","8","2","JX3037","Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.","Synthesis, crystal structure studies and solvatochromic behaviour of two 2-{5-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile derivatives","Acta Crystallographica Section C","2019","75","8","1175","1181","10.1107/S2053229619010398","","","1.54184","CuKα","","0.0436","0.038","","","0.1015","0.1079","","","","","","1.046","","","","has coordinates,has Fobs","217306","2020-10-21","18:00:00",""
"2021736","13.6175","0.0016","11.6514","0.0014","19.723","0.002","90","","104.121","0.002","90","","3034.7","0.6","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-{(2<i>E</i>,4<i>E</i>,6<i>E</i>)-7-[4-(Dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}malononitrile","","- C18 H17 N3 -","- C18 H17 N3 -","- C144 H136 N24 -","8","2","JX3037","Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.","Synthesis, crystal structure studies and solvatochromic behaviour of two 2-{5-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile derivatives","Acta Crystallographica Section C","2019","75","8","1175","1181","10.1107/S2053229619010398","","","0.71073","MoKα","","0.059","0.0448","","","0.1205","0.132","","","","","","1.043","","","","has coordinates,has Fobs","217306","2020-10-21","18:00:00",""
"2021737","8.8434","0.0004","15.1918","0.0006","43.0639","0.0017","90","","90","","90","","5785.5","0.4","120","2","120","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","1,2,3,4,6-Penta-<i>O</i>-acetyl-α-<i>D</i>-mannopyranose","","- C16 H22 O11 -","- C16 H22 O11 -","- C192 H264 O132 -","12","3","FP3073","Turney, Toby; Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.","Structural properties of <small>D</small>-mannopyranosyl rings containing <i>O</i>-acetyl side-chains","Acta Crystallographica Section C","2019","75","8","1166","1174","10.1107/S2053229619008817","","","1.54178","CuKα","","0.0445","0.042","","","0.1071","0.1095","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","217307","2020-10-21","18:00:00",""
"2021738","9.1043","0.0002","21.477","0.0005","13.8106","0.0003","90","","91.8362","0.0008","90","","2699.04","0.1","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","","2,3,4,6-Tetra-<i>O</i>-acetyl-α-<i>D</i>-mannopyranosyl-(1\ρightarrow2)-\ 3,4,6-tri-<i>O</i>-acetyl-α-<i>D</i>-mannopyranosyl-(1\ρightarrow3)-\ 1,2,4,6-tetra-<i>O</i>-acetyl-α-<i>D</i>-mannopyranose","","- C40 H54 O27 -","- C40 H54 O27 -","- C80 H108 O54 -","2","1","FP3073","Turney, Toby; Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.","Structural properties of <small>D</small>-mannopyranosyl rings containing <i>O</i>-acetyl side-chains","Acta Crystallographica Section C","2019","75","8","1166","1174","10.1107/S2053229619008817","","","1.54178","CuKα","","0.0337","0.0336","","","0.0942","0.0944","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","217307","2020-10-21","18:00:00",""
"2021739","9.2613","0.0019","10.882","0.002","23.583","0.005","90","","95.54","0.03","90","","2365.6","0.8","90","0.3","90","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Tetrahydrotetrazole 5","1,2-Di-<i>tert</i>-butyl 3-phenyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,10b<i>H</i>-[1,2,3,4]tetrazolo[5,1-<i>a</i>]isoquinoline-1,2-dicarboxylate","","- C25 H30 N4 O4 -","- C25 H30 N4 O4 -","- C100 H120 N16 O16 -","4","1","UK3181","Breton, Gary W.; Hahn, Lauren A.; Martin, Kenneth L.","Structural verification of a tetrahydrotetrazole compound","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010210","","x-ray","0.71073","MoKα","","0.057","0.0419","","","0.1098","0.1159","","","","","","1.035","","","","has coordinates,has Fobs","217427","2020-10-21","18:00:00",""
"2021740","15.9687","0.0003","18.7065","0.0004","15.8249","0.0004","90","","106.077","0.0012","90","","4542.31","0.18","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[aquatris(μ~3~-4,4-diphenyl-2,5-dioxoimidazolidin-1-ido)trimethanoltrisodium(I)]","","- C16 H15.72 N2 Na O3.36 -","- C16.0002 H15.7211 N2 Na1.0002 O3.36037 -","- C192.002 H188.654 N24 Na12.0024 O40.3244 -","12","3","SK3736","Shah, Harsh S.; Chaturvedi, Kaushalendra; Zeller, Matthias; Bates, Simon; Morris, Kenneth","A threefold superstructure of the anti-epileptic drug phenytoin sodium as a mixed methanol solvate hydrate","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010696","","","1.54178","CuKα","","0.0655","0.0514","","","0.1462","0.1577","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","283803","2023-05-16","08:05:53",""
"2021741","15.5757","0.0018","13.7204","0.0016","9.5959","0.0011","90","","92.513","0.002","90","","2048.7","0.4","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Ba Li O14 P3 Sb2 -","- Ba Li O14 P3 Sb2 -","- Ba8 Li8 O112 P24 Sb16 -","8","1","YO3066","Zhang, Shi-Rui; Zhao, Dan; Zhang, Rui-Juan; Shi, Lin-Ying; Dai, Shao-Jie; Fan, Yun-Chang","A novel stibium phosphate, LiBa(SbO)~2~(PO~4~)~3~: synthesis, crystal structure and RE^3+^-activated (RE = Tb^3+^ and Eu^3+^) fluorescence performance","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010155","","","0.71073","MoKα","","0.0566","0.0399","","","0.089","0.098","","","","","","1.025","","","","has coordinates,has Fobs","217477","2020-10-21","18:00:00",""
"2021742","18.1367","0.0012","18.1367","0.0012","8.7103","0.0009","90","","90","","90","","2865.2","0.4","296","2","296","2","","","","","","","","5","I -4","I -4","82","","<i>catena</i>-Poly[zinc(II)-bis[μ~2~-5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-ido-κ^2^<i>N</i>^3^:<i>S</i>]]","","- C6 H6 N4 S6 Zn -","- C6 H6 N4 S6 Zn -","- C48 H48 N32 S48 Zn8 -","8","1","JX3043","Zhang, Jun; Ma, Xiaofan; Kong, Weili; Xie, Fazhi; Yuan, Shizhen; Song, Xiaojie; Lu, Zhansheng; Xuan, Xiaopeng","A sulfur coordination polymer with wide bandgap semiconductivity formed from zinc(II) and 5-methylsulfanyl-1,3,4-thiadiazole-2-thione","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010945","","","0.71073","MoKα","","0.0399","0.0302","","","0.0597","0.0638","","","","","","1.043","","","","has coordinates,has Fobs","217478","2020-10-21","18:00:00",""
"2021743","7.9854","0.0016","28.569","0.006","8.8257","0.0018","90","","91.61","0.03","90","","2012.7","0.7","113","2","113.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[(Dimethylamino)(iminiumyl)methyl]guanidine (butylcarbamoyl)[(4-methylbenzene)sulfonyl]azanide","","- C16 H29 N7 O3 S -","- C16 H29 N7 O3 S -","- C64 H116 N28 O12 S4 -","4","1","KU3246","Jia, Lina; Wu, Songgu; Gong, Junbo","A tolbutamide‒metformin salt based on antidiabetic drug combinations: synthesis, crystal structure analysis and pharmaceutical properties","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010647","","","0.71073","MoKα","","0.0709","0.0579","","","0.1491","0.1581","","","","","","1.057","","","","has coordinates,has Fobs","217539","2020-10-21","18:00:00",""
"2021744","19.1399","0.0005","19.1399","0.0005","26.7399","0.0009","90","","90","","120","","8483.4","0.4","153","1","153","1","","","","","","","","3","R -3 :H","-R 3","148","","Triphenylmethanol","","- C19 H16 O -","- C19 H16.0002 O -","- C456 H384.005 O24 -","24","1.33333","CU3146","Rodríguez Tzompantzi, Tomasa; Amaro Hernández, Aldo Guillermo; Meza-León, Rosa Luisa; Bernès, Sylvain","Deciphering the hydrogen-bonding scheme in the crystal structure of triphenylmethanol: a tribute to George Ferguson and co-workers","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010714","","x-ray","0.56083","AgKα","","0.1069","0.0524","","","0.1364","0.1673","","","","","","1.002","","","","has coordinates,has disorder,has Fobs","217540","2020-10-21","18:00:00",""
"2021745","19.3309","0.0008","19.3309","0.0008","26.8542","0.0011","90","","90","","120","","8690.5","0.6","295","1","295","1","","","","","","","","3","R -3 :H","-R 3","148","","Triphenylmethanol","","- C19 H16 O -","- C19 H16.0002 O -","- C456 H384.005 O24 -","24","1.33333","CU3146","Rodríguez Tzompantzi, Tomasa; Amaro Hernández, Aldo Guillermo; Meza-León, Rosa Luisa; Bernès, Sylvain","Deciphering the hydrogen-bonding scheme in the crystal structure of triphenylmethanol: a tribute to George Ferguson and co-workers","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619010714","","x-ray","0.56083","AgKα","","0.1619","0.0628","","","0.1803","0.2415","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","217540","2020-10-21","18:00:00",""
"2021746","10.673","0.0005","10.0539","0.0004","15.0271","0.0007","90","","96.095","0.001","90","","1603.37","0.12","295","2","295","2","","","","","","","","5","P 1 n 1","P -2yac","7","(<i>E</i>)-4-({3,5-Di-<i>tert</i>-butyl-2-[(diphenylboranyl)oxy]\ benzylidene}amino)-<i>N</i>-phenylaniline","{2-[(4-Anilinophenyl)iminomethyl-κ<i>N</i>]-4,6-di-<i>tert</i>-\ butylphenolato-κ<i>O</i>}diphenylboron","","- C39 H41 B N2 O -","- C39 H41 B N2 O -","- C78 H82 B2 N4 O2 -","2","1","JX3038","Wang, Shengpei; Yu, Shasha; Feng, Jianxiang; Liu, Shenggao","A highly efficient antioxidant based on boron and a Schiff base bridged phenolic diphenylamine: synthesis, crystal structure and thermal and antioxidant properties","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011331","","","0.71073","MoKα","","0.0517","0.043","","","0.1021","0.1095","","","","","","1.031","","","","has coordinates,has Fobs","217574","2020-10-21","18:00:00",""
"2021747","12.947","0.003","13.889","0.003","16.289","0.0011","77.482","0.003","73.859","0.003","85.101","0.002","2745.8","0.9","291","2","291.15","","","","","","","","","5","P -1","-P 1","2","","Poly[[bis(dimethylformamide)(μ~6~-4,4',4''-{[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)]tris(oxy)}tribenzoato)lanthanum(III)] dimethylformamide tetrasolvate 0.25-hydrate]","","- C51 H69.5 La N6 O15.25 -","- C51 H69.5 La N6 O15.25 -","- C102 H139 La2 N12 O30.5 -","2","1","YP3192","Zhou, Lian; Shi, Pei-Dong; Guo, Xiao-Kun; Feng, Xiu-Cun; Wang, Lin-Lin; Zhang, Jun","A new lanthanum coordination polymer built from a semi-rigid tripodal carboxylic acid ligand: synthesis, crystal structure and properties","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011240","","x-ray","0.71073","MoKα","","0.0698","0.0599","","","0.145","0.147","","","","","","1.014","","","","has coordinates,has Fobs","217608","2020-10-21","18:00:00",""
"2021748","11.1726","0.0008","17.3565","0.0012","18.1282","0.0012","106.232","0.002","94.712","0.002","100.804","0.002","3281.5","0.4","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","\ Poly[[pentaaquabis[μ~3~-5-(4-carboxybenzyloxy)isophthalato]bis[μ~6~-5-(4-\ carboxylatobenzyloxy)isophthalato]di-μ~3~-hydroxido-hexazinc(II)] trihydrate]","","- C64 H56 O38 Zn6 -","- C64 H56 O38 Zn6 -","- C128 H112 O76 Zn12 -","2","1","SK3729","An, Yanyan; Lu, Liping; Zhu, Miaoli","Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011069","","","0.71073","MoKα","","0.0371","0.0335","","","0.0888","0.0917","","","","","","1.026","","","","has coordinates,has Fobs","217609","2020-10-21","18:00:00",""
"2021749","10.1554","0.0005","11.4754","0.0006","12.0367","0.0006","78.223","0.0019","73.5756","0.0017","82.7987","0.0019","1313.74","0.12","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)zinc(II)]\-m~2~-5-(4-carboxybenzyloxy)isophthalato] dihydrate]","","- C28 H24 N2 O10 Zn -","- C28 H24 N2 O10 Zn -","- C56 H48 N4 O20 Zn2 -","2","1","SK3729","An, Yanyan; Lu, Liping; Zhu, Miaoli","Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011069","","","0.71073","MoKα","","0.0905","0.0508","","","0.124","0.1419","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","217609","2020-10-21","18:00:00",""
"2021750","10.7681","0.0004","11.4698","0.0005","14.7034","0.0006","99.5851","0.0012","99.7806","0.0012","100.146","0.0011","1725.11","0.12","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaquatetrakis(4,4'-bipyridine)bis[μ~6~-5-(4-carboxylatobenzyloxy)isophthalato]di-μ~3~-formato-di-μ~3~-hydroxido-pentazinc(II)]","","- C74 H58 N8 O22 Zn5 -","- C74 H58 N8 O22 Zn5 -","- C74 H58 N8 O22 Zn5 -","1","0.5","SK3729","An, Yanyan; Lu, Liping; Zhu, Miaoli","Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011069","","","0.71073","MoKα","","0.0377","0.0293","","","0.0651","0.0688","","","","","","1.054","","","","has coordinates,has Fobs","217609","2020-10-21","18:00:00",""
"2021751","6.77971","0.00009","10.82624","0.00017","11.36217","0.00017","107.326","0.0012","92.9637","0.0012","104.772","0.0012","762.42","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 F4 I2 N2 -","- C12 H12 F4 I2 N2 -","- C24 H24 F8 I4 N4 -","2","1","","Wang, Ruimin; George, Janine; Potts, Shannon Kimberly; Kremer, Marius; Dronskowski, Richard; Englert, Ulli","The many flavours of halogen bonds ‒ message from experimental electron density and Raman spectroscopy","Acta Crystallographica Section C Structural Chemistry","2019","75","9","","","10.1107/S205322961901132X","","","0.71073","MoKα","","0.027","0.016","","","","0.022","","","","","","0.994","","","","has coordinates","217668","2020-10-21","18:00:00",""
"2021752","8.6303","0.0006","10.4227","0.0007","11.3529","0.0005","74.989","0.005","82.851","0.004","75.116","0.006","951.43","0.11","294","2","294","2","","","","","","","","3","P -1","-P 1","2","","4'-[4-(Pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine","","- C25 H17 N5 -","- C25 H17 N5 -","- C50 H34 N10 -","2","1","FN3323","Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo","Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011161","","x-ray","0.71073","MoKα","","0.1001","0.0546","","","0.1229","0.1533","","","","","","1.025","","","","has coordinates,has Fobs","217669","2020-10-21","18:00:00",""
"2021753","10.8329","0.0011","11.2168","0.0016","14.259","0.003","65.938","0.011","88.829","0.012","76.828","0.01","1535.3","0.4","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')zinc]-μ-4'-[4-(pyrazin-2-yl-κ<i>N</i>^4^)phenyl]-4,2':6',4''-terpyridine-κ<i>N</i>^1^]","","- C35 H31 N5 O4 Zn -","- C35 H31 N5 O4 Zn -","- C70 H62 N10 O8 Zn2 -","2","1","FN3323","Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo","Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011161","","x-ray","0.71073","MoKα","","0.0977","0.0552","","","0.0989","0.1238","","","","","","1.057","","","","has coordinates,has Fobs","217669","2020-10-21","18:00:00",""
"2021754","5.0481","0.0004","18.633","0.002","6.7533","0.0006","90","","109.517","0.007","90","","598.73","0.1","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cobalt(II)","","- C8 H8 Co N2 O6 S2 -","- C8 H8 Co N2 O6 S2 -","- C16 H16 Co2 N4 O12 S4 -","2","0.5","FN3320","Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus","Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011525","","","0.71073","MoKα","","0.0263","0.0215","","","0.0529","0.0537","","","","","","0.965","","","","has coordinates,has Fobs","217821","2020-10-21","18:00:00",""
"2021755","5.071","0.0009","18.239","0.003","6.8383","0.0017","90","","109.78","0.016","90","","595.2","0.2","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)nickel(II)","","- C8 H8 N2 Ni O6 S2 -","- C8 H8 N2 Ni O6 S2 -","- C16 H16 N4 Ni2 O12 S4 -","2","0.5","FN3320","Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus","Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011525","","","0.71073","MoKα","","0.0276","0.0223","","","0.0562","0.0571","","","","","","0.949","","","","has coordinates,has Fobs","217821","2020-10-21","18:00:00",""
"2021756","5.0198","0.0005","19.052","0.002","6.8982","0.0007","90","","109.281","0.007","90","","622.72","0.11","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cadmium(II)","","- C8 H8 Cd N2 O6 S2 -","- C8 H8 Cd N2 O6 S2 -","- C16 H16 Cd2 N4 O12 S4 -","2","0.5","FN3320","Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus","Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011525","","","0.71073","MoKα","","0.0225","0.0191","","","0.0462","0.0469","","","","","","0.998","","","","has coordinates,has Fobs","217821","2020-10-21","18:00:00",""
"2021757","5.1145","0.0007","10.6123","0.0012","10.4179","0.0013","90","","97.858","0.01","90","","560.14","0.12","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Diaquabis(1<i>H</i>-imidazole-2-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>)cobalt(II)","","- C8 H10 Co N4 O6 -","- C8 H10 Co N4 O6 -","- C16 H20 Co2 N8 O12 -","2","0.5","FN3320","Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus","Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011525","","","0.71073","MoKα","","0.0403","0.0234","","","0.0459","0.0478","","","","","","0.835","","","","has coordinates,has Fobs","217821","2020-10-21","18:00:00",""
"2021758","5.1664","0.0007","10.9879","0.0015","9.755","0.0011","90","","99.378","0.01","90","","546.37","0.12","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Diaquabis(1,3-oxazole-4-carboxylato-κ^2^<i>N</i>,<i>O</i>^4^)cobalt(II)","","- C8 H8 Co N2 O8 -","- C8 H8 Co N2 O8 -","- C16 H16 Co2 N4 O16 -","2","0.5","FN3320","Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus","Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids","Acta Crystallographica Section C","2019","75","9","","","10.1107/S2053229619011525","","","0.71073","MoKα","","0.0401","0.0247","","","0.0502","0.0522","","","","","","0.908","","","","has coordinates,has Fobs","217821","2020-10-21","18:00:00",""
"2021761","7.7222","0.0003","11.5401","0.0005","20.416","0.0008","90","","95.965","0.004","90","","1809.52","0.13","295.54","0.1","295.54","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-{3-[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(pyridin-3-yl)-1,3,4-oxadiazole","","- C22 H15 N5 O2 -","- C22 H15 N5 O2 -","- C88 H60 N20 O8 -","4","1","YF3187","Jin, Guoxia; Ji, Yuqi; Wang, Teng; Sun, Yanyan; Li, Yulong; Zhu, Guiying; Ma, Jianping","Syntheses and characterization of dinuclear and tetranuclear AgI supramolecular complexes generated from symmetric and asymmetric molecular clips containing oxadiazole rings","Acta Crystallographica Section C Structural Chemistry","2019","75","10","","","10.1107/S2053229619011744","","x-ray","1.54184","CuKα","","0.1003","0.0824","","","0.2132","0.2385","","","","","","1.068","","","","has coordinates,has Fobs","218064","2020-10-21","18:00:00",""
"2021762","20.37","0.0006","15.0076","0.0003","19.5451","0.0005","90","","90.133","0.003","90","","5975","0.3","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Bis(μ~3~-5-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(pyridin-3-yl)-1,3,4-oxadiazole)tetra-μ~3~-trifluoroacetato-disilver(I) dichloromethane monosolvate","","- C53 H32 Ag4 Cl2 F12 N10 O12 -","- C53 H32 Ag4 Cl2 F12 N10 O12 -","- C212 H128 Ag16 Cl8 F48 N40 O48 -","4","0.5","YF3187","Jin, Guoxia; Ji, Yuqi; Wang, Teng; Sun, Yanyan; Li, Yulong; Zhu, Guiying; Ma, Jianping","Syntheses and characterization of dinuclear and tetranuclear AgI supramolecular complexes generated from symmetric and asymmetric molecular clips containing oxadiazole rings","Acta Crystallographica Section C Structural Chemistry","2019","75","10","","","10.1107/S2053229619011744","","x-ray","1.54184","CuKα","","0.0683","0.0501","","","0.1424","0.1666","","","","","","1.104","","","","has coordinates,has Fobs","218064","2020-10-21","18:00:00",""
"2021763","7.4159","0.0012","9.5352","0.0018","11.158","0.002","78.97","0.016","82.579","0.014","72.591","0.016","736.8","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[di-μ-trifluoroacetato-disilver(I)]-bis[μ-2,5-\ bis(pyridin-3-yl)-1,3,4-oxadiazole]]","","- C28 H16 Ag2 F6 N8 O6 -","- C28 H16 Ag2 F6 N8 O6 -","- C28 H16 Ag2 F6 N8 O6 -","1","0.5","YF3187","Jin, Guoxia; Ji, Yuqi; Wang, Teng; Sun, Yanyan; Li, Yulong; Zhu, Guiying; Ma, Jianping","Syntheses and characterization of dinuclear and tetranuclear AgI supramolecular complexes generated from symmetric and asymmetric molecular clips containing oxadiazole rings","Acta Crystallographica Section C Structural Chemistry","2019","75","10","","","10.1107/S2053229619011744","","x-ray","1.54184","CuKα","","0.0632","0.0613","","","0.169","0.1735","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","218064","2020-10-21","18:00:00",""
"2021764","14.4354","0.0001","14.4617","0.0001","28.6558","0.0002","93.284","0.001","101.441","0.001","113.33","0.001","5322.26","0.08","103","2","103","2","","","","","","","synthesis","4","P 1","P 1","1","","[Leu^2^]Gramicidin S","","- C65.89 H107.18 N10 O12.7 -","- C65.89 H107.18 N10 O12.6997 -","- C197.67 H321.539 N30 O38.099 -","3","3","JX3048","Asano, Akiko; Matsuoka, Shiori; Minami, Chisato; Kato, Takuma; Doi, Mitsinobu","[Leu^2^]Gramicidin S preserves the structural properties of its parent peptide and forms helically aligned β-sheets","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619011872","","","1.54184","CuKα","","0.0351","0.0345","","","0.0907","0.0913","","","","","","0.899","","","","has coordinates,has disorder,has Fobs","218065","2020-10-21","18:00:00",""
"2021765","28.319","0.013","11.655","0.005","23.593","0.01","90","","97.421","0.005","90","","7722","6","170","","170","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","(2,6-Bis{[(triphenyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II) dichlorometahne hemisolvate","","- C44.5 H38 Br Cl N2 Ni P2 -","- C44.5 H38 Br Cl N2 Ni P2 -","- C356 H304 Br8 Cl8 N16 Ni8 P16 -","8","1","JX3045","Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L.","Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands","Acta Crystallographica Section C","2019","75","10","1381","1388","10.1107/S2053229619012038","","","0.71073","MoKα","","0.0836","0.0529","","","0.0964","0.1114","","","","","","1.07","","","","has coordinates,has Fobs","225385","2020-10-21","18:00:00",""
"2021766","10.1057","0.0007","13.8342","0.001","15.3868","0.0011","74.892","0.006","85.365","0.006","89.151","0.006","2070","0.3","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","(2,6-Bis{[(cyclohexyldiphenyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II) butanol hemisolvate","","- C46 H54 Br N2 Ni O0.5 P2 -","- C46 H54 Br N2 Ni O0.5 P2 -","- C92 H108 Br2 N4 Ni2 O P4 -","2","1","JX3045","Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L.","Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands","Acta Crystallographica Section C","2019","75","10","1381","1388","10.1107/S2053229619012038","","","0.71073","MoKα","","0.0989","0.054","","","0.1043","0.131","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","225385","2020-10-21","18:00:00",""
"2021767","21.9686","0.0012","10.4728","0.0005","17.5599","0.0009","90","","93.74","0.005","90","","4031.5","0.4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2,6-Bis{[(dicyclohexylphenyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II)","","- C44 H61 Br N2 Ni P2 -","- C44 H61 Br N2 Ni P2 -","- C176 H244 Br4 N8 Ni4 P8 -","4","1","JX3045","Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L.","Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands","Acta Crystallographica Section C","2019","75","10","1381","1388","10.1107/S2053229619012038","","","0.71073","MoKα","","0.0931","0.0554","","","0.1368","0.162","","","","","","1.048","","","","has coordinates,has Fobs","225385","2020-10-21","18:00:00",""
"2021768","17.569","0.009","11.612","0.006","20.608","0.01","90","","91.521","0.005","90","","4203","4","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2,6-Bis{[(tricyclohexyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II)","","- C44 H73 Br N2 Ni P2 -","- C44 H73 Br N2 Ni P2 -","- C176 H292 Br4 N8 Ni4 P8 -","4","1","JX3045","Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L.","Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands","Acta Crystallographica Section C","2019","75","10","1381","1388","10.1107/S2053229619012038","","","0.71073","MoKα","","0.1077","0.0607","","","0.117","0.144","","","","","","1.055","","","","has coordinates,has Fobs","225385","2020-10-21","18:00:00",""
"2021769","18.8929","0.0004","12.8744","0.0002","8.4047","0.0002","90","","110.904","0.002","90","","1909.76","0.07","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(Ethanol-κ<i>O</i>)bis(nitrato-κ<i>O</i>)[5-phenyl-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^]copper(II)","","- C16 H16 Cu N6 O7 -","- C16 H16 Cu N6 O7 -","- C64 H64 Cu4 N24 O28 -","4","1","LF3098","Marandi, Farzin; Moeini, Keyvan; Krautscheid, Harald","Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by spectral, structural, theoretical and docking studies","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619011719","","","1.54186","CuKα","","0.0278","0.0275","","","0.0776","0.0778","","","","","","1.12","","","","has coordinates,has Fobs","218079","2020-10-21","18:00:00",""
"2021770","6.1435","0.0001","16.2987","0.0004","13.9126","0.0003","90","","102.414","0.002","90","","1360.51","0.05","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[μ-5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine]-κ^3^<i>N</i>^1^:<i>N</i>^2^,<i>N</i>^3^;<i>N</i>^2^,<i>N</i>^3^:<i>N</i>^1^-bis[(nitrato-κ<i>O</i>)silver(I)]","","- C14 H10 Ag N5 O3 -","- C14 H10 Ag N5 O3 -","- C56 H40 Ag4 N20 O12 -","4","1","LF3098","Marandi, Farzin; Moeini, Keyvan; Krautscheid, Harald","Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by spectral, structural, theoretical and docking studies","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619011719","","","1.54186","CuKα","","0.027","0.0241","","","0.0605","0.0614","","","","","","1.085","","","","has coordinates,has Fobs","218079","2020-10-21","18:00:00",""
"2021772","12.251","0.005","7.457","0.003","20.863","0.006","90","","90","","90","","1906","1.2","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(3-Hydroxyphenyl)-6-methyl-1<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole","","- C10 H9 N5 O -","- C10 H9 N5 O -","- C80 H72 N40 O8 -","8","1","YP3193","Fusco, Sandra; Capasso, Domenica; Centore, Roberto; Di Gaetano, Sonia; Parisi, Emmanuele","A new biologically active molecular scaffold: crystal structure of 7-(3-hydroxyphenyl)-4-methyl-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo‒triazoles","Acta Crystallographica Section C","2019","75","10","1398","1404","10.1107/S2053229619012403","","x-ray","0.71073","MoKα","","0.1076","0.0557","","","0.1014","0.1183","","","","","","1.065","","","","has coordinates,has Fobs","225384","2020-10-21","18:00:00",""
"2021773","10.5273","0.0002","10.3266","0.0003","21.1193","0.0005","90","","92.647","0.002","90","","2293.46","0.1","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","<i>O</i>,<i>O</i>'-Dimethyl [(2,3,4,5,6-pentafluorophenylhydrazinyl]phosphonate","","- C8 H8 F5 N2 O3 P -","- C8 H8 F5 N2 O3 P -","- C64 H64 F40 N16 O24 P8 -","8","2","QS3086","Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Kaur, Manpreet; Jasinski, Jerry P.","The synergistic co-operation of N—H···O=P hydrogen bonds and C—H···O<i>X</i> weak intermolecular interactions (<i>X</i> is =P or —C) in the (CH~3~O)~2~P(O)(NH‒NHC~6~F~5~) amidophosphoester: a combined X-ray crystallographic and theoretical study","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619011641","","x-ray","0.71073","MoKα","","0.0644","0.0438","","","0.1036","0.1166","","","","","","1.02","","","","has coordinates,has Fobs","218866","2020-10-21","18:00:00",""
"2021774","9.7167","0.001","16.1179","0.0017","13.9936","0.0016","90","","91.395","0.004","90","","2190.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","<i>N</i>^4^-(2-Aminophenyl)-6-methoxy-5-nitrosopyrimidine-2,4-diamine","","- C25 H22 N6 O -","- C25 H22 N6 O -","- C100 H88 N24 O4 -","4","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0719","0.0493","","","0.1112","0.1216","","","","","","1.059","","","","has coordinates,has Fobs","218867","2020-10-21","18:00:00",""
"2021775","15.8911","0.0013","9.6209","0.0007","15.9244","0.0011","90","","91.581","0.003","90","","2433.7","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-Methoxy-<i>N</i>^5^-(4-methoxybenzyl)-4-[2-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine","","- C27 H26 N6 O3 -","- C27 H26 N6 O3 -","- C108 H104 N24 O12 -","4","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0606","0.0508","","","0.1227","0.1284","","","","","","1.066","","","","has coordinates,has Fobs","218867","2020-10-21","18:00:00",""
"2021776","7.6614","0.0006","16.6048","0.0011","18.1311","0.0013","90","","97.101","0.003","90","","2288.9","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","6-Methoxy-<i>N</i>^5^-(4-nitrobenzyl)-4-[2-(4-nitrophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine","","- C25 H20 N8 O5 -","- C25 H20 N8 O5 -","- C100 H80 N32 O20 -","4","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0481","0.0427","","","0.109","0.1135","","","","","","1.054","","","","has coordinates,has Fobs","218867","2020-10-21","18:00:00",""
"2021777","8.1992","0.0007","11.016","0.0008","11.424","0.0009","109.105","0.003","109.171","0.003","97.138","0.003","889.35","0.13","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","6-Methoxy-4-[2-(4-methylphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine monohydrate","","- C19 H20 N6 O2 -","- C19 H20 N6 O2 -","- C38 H40 N12 O4 -","2","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0416","0.0369","","","0.0937","0.0985","","","","","","1.033","","","","has coordinates,has Fobs","218867","2020-10-21","18:00:00",""
"2021778","9.1818","0.0008","21.0771","0.0016","13.361","0.0011","90","","91.777","0.003","90","","2584.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-{5-Amino-6-methoxy-6-[2-(4-methylphenyl)-1<i>H</i>-\ benzo[<i>d</i>]imidazol-1-yl]pyrimidin-2-yl}-2,2,2-trifluoroacetamide ethyl acetate monosolvate","","- C25 H25 F3 N6 O4 -","- C25 H25 F3 N6 O4 -","- C100 H100 F12 N24 O16 -","4","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0557","0.0494","","","0.1163","0.1204","","","","","","1.071","","","","has coordinates,has disorder,has Fobs","218867","2020-10-21","18:00:00",""
"2021779","12.6296","0.0008","11.2206","0.0007","15.648","0.001","90","","104.18","0.002","90","","2149.9","0.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>N</i>-{2-Amino-6-methoxy-4-[2-(4-methylphenyl)-1<i>H</i>-\ benzo[<i>d</i>]imidazol-1-yl]pyrimidin-5-yl}-2,2,2-trifluoroacetamide","","- C22 H21 F3 N6 O3 -","- C22 H21 F3 N6 O3 -","- C88 H84 F12 N24 O12 -","4","1","OV3133","Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher","A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012087","","","0.71073","MoKα","","0.0531","0.0401","","","0.0914","0.0981","","","","","","1.022","","","","has coordinates,has Fobs","218867","2020-10-21","18:00:00",""
"2021780","21.8106","0.0003","18.0754","0.0002","18.1455","0.0002","90","","100.742","0.001","90","","7028.24","0.15","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","{Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}(η^4^-norbornadiene)rhodium(I) tetrafluoridoborate","","- C43 H36 B F4 O P2 Rh -","- C43 H36 B F4 O P2 Rh -","- C344 H288 B8 F32 O8 P16 Rh8 -","8","2","OV3130","Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef","Two precatalysts for application in propargylic CH activation","Acta Crystallographica Section C","2019","75","10","","","10.1107/S205322961901163X","","","0.71073","MoKα","","0.0473","0.0369","","","0.0925","0.1048","","","","","","1.066","","","","has coordinates,has Fobs","218906","2020-10-21","18:00:00",""
"2021781","11.3056","0.0003","12.8231","0.0004","14.6101","0.0004","83.286","0.001","74.695","0.001","72.262","0.001","1944.29","0.1","150","2","150","2","","","","","","","","8","P -1","-P 1","2","","{Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}[η^4^-(<i>Z</i>,<i>Z</i>)-cycloocta-1,5-\ diene]rhodium(I) tetrafluoridoborate dichloromethane monosolvate","","- C45 H42 B Cl2 F4 O P2 Rh -","- C45 H42 B Cl2 F4 O P2 Rh -","- C90 H84 B2 Cl4 F8 O2 P4 Rh2 -","2","1","OV3130","Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef","Two precatalysts for application in propargylic CH activation","Acta Crystallographica Section C","2019","75","10","","","10.1107/S205322961901163X","","","0.71073","MoKα","","0.0537","0.0452","","","0.1205","0.1274","","","","","","1.084","","","","has coordinates,has disorder,has Fobs","218906","2020-10-21","18:00:00",""
"2021782","10.3662","0.0005","12.0008","0.0005","15.4693","0.0007","83.69","0.001","89.763","0.001","64.953","0.001","1730.97","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","{Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}chlorido(η^4^-norbornadiene)rhodium(I)","","- C43 H36 Cl O P2 Rh -","- C43 H36 Cl O P2 Rh -","- C86 H72 Cl2 O2 P4 Rh2 -","2","1","OV3130","Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef","Two precatalysts for application in propargylic CH activation","Acta Crystallographica Section C","2019","75","10","","","10.1107/S205322961901163X","","","0.71073","MoKα","","0.0303","0.0258","","","0.0673","0.0721","","","","","","1.029","","","","has coordinates,has Fobs","218906","2020-10-21","18:00:00",""
"2021783","6.4074","0.0004","8.1772","0.0008","16.3291","0.0009","90","","99.241","0.005","90","","844.45","0.11","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methyl-7-(5-methylisoxazol-3-yl)cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane)","","- C16 H26 N2 O5 -","- C16 H26 N2 O5 -","- C32 H52 N4 O10 -","2","1","KU3248","Khalilov, Leonard M.; Mescheryakova, Ekaterina S.; Bikmukhametov, Kamil Sh.; Makhmudiyarova, Nataliya N.; Shangaraev, Kamil R.; Tulyabaev, Arthur R.","How the oxazole fragment influences the conformation of the tetraoxazocane ring in a cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane): single-crystal X-ray and theoretical study","Acta Crystallographica Section C","2019","75","10","","","10.1107/S2053229619012592","","x-ray","0.71073","MoKα","","0.0763","0.0557","","","0.1176","0.1284","","","","","","1.029","","","","has coordinates,has Fobs","218907","2020-10-21","18:00:00",""
"2021784","12.7626","0.0004","6.92827","0.00014","19.7011","0.0004","90","","104.619","0.003","90","","1685.63","0.08","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","metacetamol hemihydrate","<i>N</i>-(3-Hydroxyphenyl)acetamide hemihydrate","","- C16 H20 N2 O5 -","- C16 H20 N2 O5 -","- C64 H80 N8 O20 -","4","1","CU3154","Zemtsova, Viktoria M.; Fedorov, Alexey Yu.; Fedorova, Elizaveta A.; Boa, Callum; Arkhipov, Sergey G.; Rychkov, Denis A.; Minkov, Vasily S.; Pulham, Colin R.; Boldyreva, Elena V.","A novel crystal form of metacetamol: the first example of a hydrated form","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619012981","","x-ray","0.71073","MoKα","","0.0778","0.0478","","","0.1064","0.1206","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","219107","2020-10-21","18:00:00",""
"2021785","24.372","0.0011","31.382","0.007","7.543","0.007","90","","90","","90","","5769","6","173","2","173","2","","","","","","","","2","P n a 21","P 2c -2n","33","","9,9-Bimethyl-2,7-bis(4-pentylphenyl)-9<i>H</i>-fluorene","","- C37 H42 -","- C37 H42 -","- C296 H336 -","8","2","YP3194","Gupta, Sakuntala; Choudhury, Tanmay; Dmochowska, Ewelina; Kula, Przemyslaw; Borbone, Fabio; Centore, Roberto","Crystal structure and mesogenic behaviour of a new fluorene derivative: 9,9-dimethyl-2,7-bis(4-pentylphenyl)-9<i>H</i>-fluorene","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013007","","x-ray","0.71073","MoKα","","0.0878","0.0546","","","0.1253","0.1407","","","","","","1.048","","","","has coordinates,has Fobs","219108","2020-10-21","18:00:00",""
"2021786","5.954","0.016","7.88","0.02","26.3","0.07","89.56","0.07","86.85","0.06","87.68","0.06","1231","6","100.15","","100.15","","","","","","","","","3","P -1","-P 1","2","","","","- C32 H30 O3 -","- C32 H30 O3 -","- C64 H60 O6 -","2","1","FN3321","Vashchenko, Alexander; Smirnov, Vladimir; Semenova, Nadezhda; Schmidt, Elena","Unusual structure of a biphenyl fragment: the important role of weak interactions","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619012567","","","0.71073","MoKα","","0.0601","0.0484","","","0.1228","0.1311","","","","","","1.025","","","","has coordinates,has Fobs","219109","2020-10-21","18:00:00",""
"2021787","19.564","0.008","5.397","0.002","17.161","0.007","90","","90","","90","","1812","1.2","293","2","293","2","","","","","","","","4","P n 21 a","P -2ac -2n","33","","Barium yttrium fluoridozirconate","","- Ba4 F23 Y Zr3 -","- Ba4 F23 Y Zr3 -","- Ba16 F92 Y4 Zr12 -","4","1","KU3252","Laval, Jean-Paul; Taoudi, Abdelkrim","Ba~4~YZr~3~F~23~ and Ba~4~LnZr~3~F~23~: a new noncentrosymmetric potential host structure type for optical devices","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013081","","","0.7107","MoKα","","0.0413","0.0281","","","0.0384","0.041","","","","","","1.031","","","","has coordinates,has Fobs","219110","2020-10-21","18:00:00",""
"2021788","8.6245","0.0003","9.5342","0.0004","11.7229","0.0005","78.332","0.002","77.789","0.002","66.341","0.002","855.5","0.06","150","2","150","","","","","","","","","4","P -1","-P 1","2","","Phenylselenium trichloride","","- C6 H5 Cl3 Se -","- C6 H5 Cl3 Se -","- C24 H20 Cl12 Se4 -","4","2","KY3190","Bloomfield, Hannah R.; Ritch, Jamie S.","A new polymorph of phenylselenium trichloride","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013019","","","0.71073","MoKα","","0.0484","0.0292","","","0.0466","0.0507","","","","","","1.053","","","","has coordinates","219111","2020-10-21","18:00:00",""
"2021789","10.404","0.003","13.969","0.004","16.226","0.004","113.317","0.004","104.231","0.004","90.973","0.004","2081.8","1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-(1,2-phenylene)bis(pyridine-2-carboxamidato)-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)]-μ-cyanido-κ^2^<i>C</i>:<i>N</i>-[bis(4,4'-bipyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)manganese(II)]-μ-cyanido-κ^2^<i>N</i>:<i>C</i>]","","- C42 H36 Cl Fe Mn N10 O8 -","- C42 H36 Cl Fe Mn N10 O8 -","- C84 H72 Cl2 Fe2 Mn2 N20 O16 -","2","1","YP3197","Lan, Wenlong; Zhou, Zhen; Li, Jie; Dou, Yong; Hao, Xiaoyun; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng","A cyanide-bridged Fe^III^‒Mn^II^ heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013172","","","0.71073","MoKα","","0.1293","0.0594","","","0.1462","0.1768","","","","","","0.984","","","","has coordinates","219112","2020-10-21","18:00:00",""
"2021790","7.347","0.004","10.197","0.006","18.477","0.01","90","","90","","90","","1384.2","1.3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","1mo","(2<i>S</i>)-Methyl (<i>Z</i>)-5-(2-<i>tert</i>-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate","","- C13 H18 N2 O4 -","- C13 H18 N2 O4 -","- C52 H72 N8 O16 -","4","1","YF3192","Wang, Ai; Englert, Ulli","Absolute structure of the chiral pyrrolidine derivative (2S)-methyl (Z)-5-(2-tert-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate, a compound with low resonant scattering","Acta Crystallographica Section C Structural Chemistry","2019","75","11","","","10.1107/S2053229619012324","","","0.71073","MoKα","","0.0584","0.0512","","","0.1197","0.1236","","","","","","1.077","","","","has coordinates,has Fobs","219113","2020-10-21","18:00:00",""
"2021791","7.3731","0.0003","10.1909","0.0004","18.4972","0.0007","90","","90","","90","","1389.85","0.09","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","1cu","","","- C13 H18 N2 O4 -","- C13 H18 N2 O4 -","- C52 H72 N8 O16 -","4","1","YF3192","Wang, Ai; Englert, Ulli","Absolute structure of the chiral pyrrolidine derivative (2S)-methyl (Z)-5-(2-tert-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate, a compound with low resonant scattering","Acta Crystallographica Section C Structural Chemistry","2019","75","11","","","10.1107/S2053229619012324","","","1.54178","CuKα","","0.0341","0.0315","","","0.0756","0.0771","","","","","","1.104","","","","has coordinates,has Fobs","219113","2020-10-21","18:00:00",""
"2021792","6.6108","0.0003","7.3958","0.0004","16.9678","0.0011","90","","90","","90","","829.59","0.08","293","","293","","","","","","","","","6","C m c m","-C 2c 2","63","","Poly[(μ-1,4-diaminobenzene-κ^2^<i>N</i>:<i>N</i>')[μ~3~-sulfato(VI)-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']manganese]","","- C6 H8 Mn N2 O4 S -","- C6 H8 Mn N2 O4 S -","- C24 H32 Mn4 N8 O16 S4 -","4","0.25","LG3241","Gonzalez Guillen, Anabel; Oszajca, Marcin; Luberda-Durnaś, Katarzyna; Lasocha, Wieslaw","Synthesis, crystal structure solution and characterization of two organic‒inorganic hybrid layered materials based on metal sulfates and 1,4-phenylenediamine","Acta Crystallographica Section C","2019","75","11","","","10.1107/S205322961901180X","powder diffraction","x-ray","1.5418","CuKα","","0.0409","0.038","","0.0382","0.0379","","","","1.98","","","","","","","has coordinates,has Fobs","219176","2020-10-21","18:00:00",""
"2021793","7.0852","0.0007","7.2052","0.0007","16.431","0.002","90","","90","","90","","838.81","0.15","293","","293","","","","","","","","","6","P b c n","-P 2n 2ab","60","","Poly[(μ-1,4-diaminobenzene-κ^2^<i>N</i>:<i>N</i>')[μ~3~-sulfato(VI)-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']manganese]","","- C6 H8 Cu N2 O4 S -","- C6 H8 Cu N2 O4 S -","- C24 H32 Cu4 N8 O16 S4 -","4","0.5","LG3241","Gonzalez Guillen, Anabel; Oszajca, Marcin; Luberda-Durnaś, Katarzyna; Lasocha, Wieslaw","Synthesis, crystal structure solution and characterization of two organic‒inorganic hybrid layered materials based on metal sulfates and 1,4-phenylenediamine","Acta Crystallographica Section C","2019","75","11","","","10.1107/S205322961901180X","powder diffraction","x-ray","1.5418","CuKα","","0.038","0.038","","0.0577","0.0577","","","","3.26","","","","","","","has coordinates,has Fobs","219176","2020-10-21","18:00:00",""
"2021795","34.5658","0.0016","9.3832","0.0004","12.5209","0.0006","90","","90","","90","","4061","0.3","150","2","150","2","","","","","","","","5","F d d 2","F 2 -2d","43","","Dichlorido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) chloride","","- C16 H36 Cl3 Fe N4 -","- C16 H36 Cl3 Fe N4 -","- C128 H288 Cl24 Fe8 N32 -","8","0.5","CU3157","Clendening, Reese A.; Zeller, Matthias; Ren, Tong","Crystal structures of two (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) complexes","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013925","","","0.71073","MoKα","","0.0281","0.0249","","","0.0621","0.0637","","","","","","1.057","","","","has coordinates,has Fobs","219510","2020-10-21","18:00:00",""
"2021796","6.5569","0.0002","19.1663","0.0005","20.2946","0.0005","90","","95.3558","0.0015","90","","2539.32","0.12","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Dichlorido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) tetrachloridoferrate","","- C16 H36 Cl6 Fe2 N4 -","- C16 H36 Cl6 Fe2 N4 -","- C64 H144 Cl24 Fe8 N16 -","4","1","CU3157","Clendening, Reese A.; Zeller, Matthias; Ren, Tong","Crystal structures of two (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) complexes","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619013925","","","1.54178","CuKα","","0.0357","0.0318","","","0.084","0.0858","","","","","","1.111","","","","has coordinates,has Fobs","219510","2020-10-21","18:00:00",""
"2021797","16.687","0.004","4.5071","0.0008","13.933","0.003","90","","114.21","0.03","90","","955.7","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Poly[(μ~2~-2,2'-biimidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^)(μ~4~-cyanido-κ^4^<i>C</i>:<i>C</i>:<i>N</i>:<i>N</i>)(μ~2~-cyanido-κ^2^<i>C</i>:<i>N</i>)dicopper(I)]","","- C8 H6 Cu2 N6 -","- C8 H6 Cu2 N6 -","- C32 H24 Cu8 N24 -","4","0.5","YO3064","Qin, Ying-Lian; Sun, Hong; Jing, Yan; Jiang, Xiu-Ping; Wang, Gao-Feng; Qin, Jian-Fang","A novel three-dimensional copper(I) cyanide coordination polymer constructed from various bridging ligands: synthesis, crystal structure and characterization","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014025","","","0.71073","MoKα","","0.0681","0.0567","","","0.1562","0.1636","","","","","","1.213","","","","has coordinates,has disorder,has Fobs","219511","2020-10-21","18:00:00",""
"2021798","17.491","0.003","16.604","0.003","15.17","0.003","90","","101.362","0.002","90","","4319.3","1.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,4-Bis[4-(diethylamino)benzylidene]cyclobutanone","","- C26 H32 N2 O -","- C26 H32 N2 O -","- C208 H256 N16 O8 -","8","2","YP3195","Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.","Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014360","","","0.71073","MoKα","","0.055","0.0465","","","0.1241","0.1314","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","220535","2020-10-21","18:00:00",""
"2021799","13.064","0.0017","13.3132","0.0017","14.9575","0.0019","78.53","0.001","66.274","0.002","71.554","0.002","2251.5","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","2,5-Bis[4-(diethylamino)benzylidene]cyclopentanone","","- C27 H34 N2 O -","- C27 H34 N2 O -","- C108 H136 N8 O4 -","4","2","YP3195","Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.","Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014360","","","0.71073","MoKα","","0.0554","0.0452","","","0.1225","0.1307","","","","","","1.031","","","","has coordinates,has Fobs","220535","2020-10-21","18:00:00",""
"2021800","11.224","0.008","13.874","0.01","16.93","0.012","87.69","0.02","77.11","0.016","67.445","0.014","2370","3","170","2","170","2","","","","","","","","4","P -1","-P 1","2","","2,6-Bis[4-(diethylamino)benzylidene]cyclohexanone","","- C28 H36 N2 O -","- C28 H36 N2 O -","- C112 H144 N8 O4 -","4","2","YP3195","Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.","Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014360","","","0.71073","MoKα","","0.0971","0.0608","","","0.1446","0.1661","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","220535","2020-10-21","18:00:00",""
"2021801","13.9075","0.0011","5.1543","0.0005","18.801","0.0016","90","","97.772","0.008","90","","1335.3","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-2<i>H</i>-chromen-2-one","","- C17 H10 N2 O3 -","- C17 H10 N2 O3 -","- C68 H40 N8 O12 -","4","1","FN3326","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014256","","","0.71073","MoKα","","0.1215","0.078","","","0.2039","0.2406","","","","","","0.973","","","","has coordinates,has Fobs","220536","2020-10-21","18:00:00",""
"2021802","15.611","0.005","3.8414","0.0009","21.974","0.007","90","","90.74","0.03","90","","1317.6","0.7","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-2<i>H</i>-chromen-2-one","","- C17 H10 N2 O3 -","- C17 H10 N2 O3 -","- C68 H40 N8 O12 -","4","1","FN3326","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014256","","","0.71073","MoKα","","0.1488","0.0667","","","0.1172","0.1501","","","","","","0.904","","","","has coordinates,has Fobs","220536","2020-10-21","18:00:00",""
"2021803","3.9158","0.0008","17.717","0.003","18.832","0.003","90","","94.67","0.016","90","","1302.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-2<i>H</i>-chromen-2-one","","- C17 H10 N2 O3 -","- C17 H10 N2 O3 -","- C68 H40 N8 O12 -","4","1","FN3326","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014256","","","0.71073","MoKα","","0.1359","0.0714","","","0.1557","0.1918","","","","","","0.945","","","","has coordinates,has Fobs","220536","2020-10-21","18:00:00",""
"2021804","3.7788","0.0009","9.9655","0.0017","16.899","0.003","90","","93.466","0.019","90","","635.2","0.2","293","2","293","2","","","","","","","","4","P 1 n 1","P -2yac","7","","3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-one","","- C16 H9 N3 O3 -","- C16 H9 N3 O3 -","- C32 H18 N6 O6 -","2","1","FN3326","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014256","","","0.71073","MoKα","","0.1015","0.0785","","","0.1858","0.2095","","","","","","1.004","","","","has coordinates,has Fobs","220536","2020-10-21","18:00:00",""
"2021805","20.931","0.002","3.7708","0.0005","16.0887","0.0015","90","","90","","90","","1269.8","0.2","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-one","","- C16 H9 N3 O3 -","- C16 H9 N3 O3 -","- C64 H36 N12 O12 -","4","1","FN3326","Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones","Acta Crystallographica Section C","2019","75","11","","","10.1107/S2053229619014256","","","0.71073","MoKα","","0.0803","0.0566","","","0.1203","0.1326","","","","","","0.957","","","","has coordinates,has Fobs","220536","2020-10-21","18:00:00",""
"2021813","13.8999","0.0007","18.0445","0.0011","14.4096","0.0008","90","","99.568","0.002","90","","3563.9","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[aquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>'){μ~3~-5-[(4-carboxylatophenoxy)methyl]benzene-1,3-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^5^}(μ-formato-κ^3^<i>O</i>:<i>O</i>,<i>O</i>')dicadmium(II)] monohydrate]","","- C37 H30 Cd2 N4 O11 -","- C37 H30 Cd2 N4 O11 -","- C148 H120 Cd8 N16 O44 -","4","1","QF3036","He, Yuan-Chun; Xiao, Li-Yuan; Yuan, Zi-Han; Zhang, Jie; Wang, Yan; Xu, Na","Two coordination polymers constructed by 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and 2,2′-bipyridine: syntheses, structures and luminescence properties","Acta Crystallographica Section C Structural Chemistry","2019","75","12","","","10.1107/S2053229619014633","","","0.71073","MoKα","","0.0393","0.028","","","0.0596","0.0642","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","227691","2020-10-21","18:00:00",""
"2021814","9.9758","0.0006","10.529","0.0007","13.7445","0.0009","91.623","0.004","108.25","0.003","116.694","0.003","1200.37","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Poly[[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>'){μ~3~-5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^5^}manganese(II)] sesquihydrate]","","- C52 H42 Mn2 N4 O17 -","- C52 H42 Mn2 N4 O17 -","- C52 H42 Mn2 N4 O17 -","1","0.5","QF3036","He, Yuan-Chun; Xiao, Li-Yuan; Yuan, Zi-Han; Zhang, Jie; Wang, Yan; Xu, Na","Two coordination polymers constructed by 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and 2,2′-bipyridine: syntheses, structures and luminescence properties","Acta Crystallographica Section C Structural Chemistry","2019","75","12","","","10.1107/S2053229619014633","","","0.71073","MoKα","","0.0665","0.0516","","","0.1491","0.1604","","","","","","1.109","","","","has coordinates,has disorder,has Fobs","227691","2020-10-21","18:00:00",""
"2021815","10.8248","0.001","21.331","0.002","13.546","0.0015","90","","94.595","0.003","90","","3117.8","0.5","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[bis(2-amino-4-sulfonatobenzoato-κ<i>O</i>^1^)tetraaquatris{μ-1,4-bis[(imidazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dicobalt(II)] tetrahydrate]","","- C28 H34 Co N7 O9 S -","- C28 H34 Co N7 O9 S -","- C112 H136 Co4 N28 O36 S4 -","4","1","YF3197","Zhang, Chong; Zhang, Qing-Hong; Zhang, Kou-Lin","Band gap, sorption properties and fluorescence sensing behaviour of a novel 1D→2D cathenane-like cobalt(II)‒organic framework","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014669","","","0.71073","MoKα","","0.0717","0.04","","","0.0824","0.0928","","","","","","1.015","","","","has coordinates,has Fobs","227692","2020-10-21","18:00:00",""
"2021816","18.804","0.005","5.792","0.002","24.523","0.006","90","","92.57","0.03","90","","2668.2","1.3","100","0.11","100","0.11","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","<i>DL</i>-Phenylglycinium trifluoromethanesulfonate monohydrate","","- C9 H12 F3 N O6 S -","- C9 H12 F3 N O6 S -","- C72 H96 F24 N8 O48 S8 -","8","1","JX3047","Wołoszyn, Łukasz; Ilczyszyn, Maria M.; Kinzhybalo, Vasyl","The dehydration process in the <small>DL</small>-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014402","","x-ray","0.71073","MoKα","","0.0739","0.056","","","0.1442","0.1526","","","","","","1.039","","","","has coordinates,has Fobs","227693","2020-10-21","18:00:00",""
"2021817","10.485","0.004","10.635","0.004","13.734","0.005","104.79","0.03","98.04","0.03","118.07","0.03","1244.4","1","373","2","373.15","","","","","","","","","6","P -1","-P 1","2","","<i>DL</i>-Phenylglycinium trifluoromethanesulfonate","","- C9 H10 F3 N O5 S -","- C9 H10 F3 N O5 S -","- C36 H40 F12 N4 O20 S4 -","4","2","JX3047","Wołoszyn, Łukasz; Ilczyszyn, Maria M.; Kinzhybalo, Vasyl","The dehydration process in the <small>DL</small>-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014402","","x-ray","0.71073","MoKα","","0.204","0.092","","","0.2124","0.2743","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","227693","2020-10-21","18:00:00",""
"2021818","27.7272","0.0015","15.8769","0.0009","19.7083","0.0019","90","","132.525","0.0015","90","","6394.1","0.8","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[di-μ-aqua-bis{μ~4~-3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^5^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^:<i>O</i>^5^}bis(1,10-phenanthroline)trinickel(II)] dimethylformamide 1.5-solvate trihydrate]","","- C70.5 H58.5 N5.5 Ni3 O22.5 -","- C66 H42 N4 Ni3 O18 -","- C264 H168 N16 Ni12 O72 -","4","0.5","KY3186","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","Structural diversity, magnetic properties and luminescence of Ni^II^, Co^II^ and Zn^II^ coordination polymers derived from 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and 1,10-phenanthroline","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014451","","","0.71073","MoKα","","0.0808","0.0513","","","0.1048","0.1151","","","","","","1.014","","","","has coordinates,has Fobs","227694","2020-10-21","18:00:00",""
"2021819","27.9723","0.0008","15.9725","0.0005","19.7372","0.001","90","","132.662","0.0007","90","","6484.7","0.4","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[di-μ-aqua-bis{μ~4~-3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^5^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^3^:<i>O</i>^5^:<i>O</i>^5'^}bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tricobalt(II)] diethylamine disolvate tetrahydrate]","","- C70 H64 Co3 N6 O22 -","- C66 H42 Co3 N4 O18 -","- C264 H168 Co12 N16 O72 -","4","0.5","KY3186","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","Structural diversity, magnetic properties and luminescence of Ni^II^, Co^II^ and Zn^II^ coordination polymers derived from 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and 1,10-phenanthroline","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014451","","","0.71073","MoKα","","0.05","0.0372","","","0.0927","0.0984","","","","","","1.044","","","","has coordinates,has Fobs","227694","2020-10-21","18:00:00",""
"2021820","9.012","0.002","10.866","0.003","15.755","0.004","89.462","0.008","74.554","0.007","66.57","0.007","1356.3","0.6","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ-5-(3-carboxyphenoxy)-3,3'-oxydibenzoato-κ^2^<i>O</i>^1^:<i>O</i>^3^]","","- C33 H22 N2 O9 Zn -","- C33 H22 N2 O9 Zn -","- C66 H44 N4 O18 Zn2 -","2","1","KY3186","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","Structural diversity, magnetic properties and luminescence of Ni^II^, Co^II^ and Zn^II^ coordination polymers derived from 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and 1,10-phenanthroline","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014451","","","0.71073","MoKα","","0.0758","0.043","","","0.0823","0.092","","","","","","1.015","","","","has coordinates,has Fobs","227694","2020-10-21","18:00:00",""
"2021821","5.89632","0.00018","6.0225","0.0002","6.0147","0.0002","86.454","0.004","87.276","0.004","70.898","0.003","201.354","0.012","298","","298","","","","","","","","","5","P -1","-P 1","2","Magnesium chloride hexadeuterate","Magnesium chloride hexadeuterate","","- Cl2 D11.52 H0.48 Mg O6 -","- Cl2 D11.52 H0.48 Mg O6 -","- Cl2 D11.52 H0.48 Mg O6 -","1","0.5","LG3249","Yamashita, Keishiro; Komatsu, Kazuki; Hattori, Takanori; Machida, Shinichi; Kagi, Hiroyuki","Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by <i>in-situ</i> X-ray and neutron diffraction methods","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014670","powder diffraction","neutron","","neutron","","","","","","","","","","2.8","","","","","","","has coordinates,has Fobs","227695","2020-10-21","18:00:00",""
"2021822","5.7639","0.0014","5.9218","0.0002","5.9806","0.0012","84.68","0.04","86.72","0.06","70.99","0.04","192.09","0.08","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- Cl2 H12 Mg O6 -","- Cl2 Mg O6 -","- Cl2 Mg O6 -","1","0.5","LG3249","Yamashita, Keishiro; Komatsu, Kazuki; Hattori, Takanori; Machida, Shinichi; Kagi, Hiroyuki","Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by <i>in-situ</i> X-ray and neutron diffraction methods","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014670","","","0.7107","MoKα","","0.062","0.062","","","","0.2034","","","","","","1.006","","","","has coordinates,has Fobs","227695","2020-10-21","18:00:00",""
"2021823","10.043","0.002","11.036","0.002","21.159","0.004","75.991","0.003","77.963","0.003","71.388","0.003","2134.3","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Bis(tetraphenylarsonium) hexafluoridotechnetate(IV) dihydrate","","","- C48 H40 As2 F6 O2 Tc -","- C48 H40 As2 F6 O2 Tc -","- C96 H80 As4 F12 O4 Tc2 -","2","1","DG3001","Balasekaran, Samundeeswari Mariappan; Poineau, Frederic","Bis(tetraphenylarsonium) hexafluoridotechnetate(IV) dihydrate: preparation, structure and spectroscopic analysis","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619014724","","","0.71073","MoKα","","0.0278","0.0241","","","0.0593","0.0608","","","","","","1.069","","","","has coordinates,has Fobs","227865","2020-10-21","18:00:00",""
"2021824","8.1413","0.0007","19.3495","0.0017","9.9395","0.0007","90","","97.44","0.008","90","","1552.6","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(2-Cyanobenzyl)-4,4'-bipyridin-1-ium chloride","","- C18 H14 Cl N3 -","- C18 H14 Cl N3 -","- C72 H56 Cl4 N12 -","4","1","LF3103","Zhang, Yan; Li, Mei; Li, Shi-Li; Zhang, Xian-Ming","The photochromic behaviour of two viologen salts modulated by the distances between the halide anions and the cationic N atoms of viologen","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015225","","x-ray","1.54184","CuKα","","0.0627","0.0462","","","0.1196","0.1378","","","","","","1.031","","","","has coordinates,has Fobs","232463","2020-10-21","18:00:00",""
"2021825","8.2921","0.0003","18.943","0.001","10.2348","0.0004","90","","97.849","0.004","90","","1592.59","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(2-Cyanobenzyl)-4,4'-bipyridin-1-ium bromide","","- C18 H14 Br N3 -","- C18 H14 Br N3 -","- C72 H56 Br4 N12 -","4","1","LF3103","Zhang, Yan; Li, Mei; Li, Shi-Li; Zhang, Xian-Ming","The photochromic behaviour of two viologen salts modulated by the distances between the halide anions and the cationic N atoms of viologen","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015225","","x-ray","1.54184","CuKα","","0.0555","0.0436","","","0.1075","0.117","","","","","","1.071","","","","has coordinates,has Fobs","232463","2020-10-21","18:00:00",""
"2021826","10.6765","0.0006","28.819","0.003","6.8163","0.0004","90","","104.395","0.005","90","","2031.4","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Nitrophenol‒1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane‒water (2:1:1)","","- C18 H24 N6 O7 -","- C18 H24 N6 O7 -","- C72 H96 N24 O28 -","4","1","SK3740","Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael","Mechanochemical synthesis and X-ray structural characterization of three 3-nitrophenol cocrystals with three aminal cage azaadamantanes: the role of the stereoelectronic effect on intermolecular hydrogen-bonding patterns","Acta Crystallographica Section C","2019","75","12","","","10.1107/S205322961901516X","","","0.71073","MoKα","","0.0686","0.0568","","","0.1307","0.136","","","","","","1.238","","","","has coordinates,has Fobs","232465","2020-10-21","18:00:00",""
"2021827","7.2053","0.0007","25.253","0.002","6.5134","0.0006","90","","120.939","0.006","90","","1016.52","0.17","173","2","173","2","","","","","","","","4","C 1 m 1","C -2y","8","","3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (2:1)","","- C19 H24 N6 O6 -","- C19 H24 N6 O6 -","- C38 H48 N12 O12 -","2","0.5","SK3740","Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael","Mechanochemical synthesis and X-ray structural characterization of three 3-nitrophenol cocrystals with three aminal cage azaadamantanes: the role of the stereoelectronic effect on intermolecular hydrogen-bonding patterns","Acta Crystallographica Section C","2019","75","12","","","10.1107/S205322961901516X","","","0.71073","MoKα","","0.0457","0.0391","","","0.0911","0.0937","","","","","","1.049","","","","has coordinates,has Fobs","232465","2020-10-21","18:00:00",""
"2021828","26.159","0.003","6.4931","0.0004","12.807","0.0014","90","","106.338","0.008","90","","2087.5","0.4","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (2:1)","","- C20 H26 N6 O6 -","- C20 H26 N6 O6 -","- C80 H104 N24 O24 -","4","1","SK3740","Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael","Mechanochemical synthesis and X-ray structural characterization of three 3-nitrophenol cocrystals with three aminal cage azaadamantanes: the role of the stereoelectronic effect on intermolecular hydrogen-bonding patterns","Acta Crystallographica Section C","2019","75","12","","","10.1107/S205322961901516X","","","0.71073","MoKα","","0.0393","0.0362","","","0.0853","0.0867","","","","","","1.082","","","","has coordinates,has Fobs","232465","2020-10-21","18:00:00",""
"2021829","9.5941","0.0005","14.9735","0.0005","10.7212","0.0005","90","","105.719","0.005","90","","1482.58","0.12","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","{μ-3-[(Carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-4-ido-κ^2^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>O</i>}bis[aqua(methanol-κ<i>O</i>)cobalt(II)] methanol disolvate","","- C11 H16 Co N4 O5 S -","- C11 H16 Co N4 O5 S -","- C44 H64 Co4 N16 O20 S4 -","4","1","YP3199","Fang, Zi-Yi; Zhang, Li; Ma, Jian-Ping; Zhao, Long; Wang, Shi-Ling; Xie, Nan-Hua; Liu, Yi-Qin; Guo, Xiao-Ying; Qin, Jie","Dinuclear cobalt and nickel complexes of a mercaptoacetic acid substituted 1,2,4-triazole ligand: syntheses, structures and urease inhibitory studies","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015602","","x-ray","0.71073","MoKα","","0.055","0.0378","","","0.0919","0.0997","","","","","","1.061","","","","has coordinates,has Fobs","242989","2020-10-21","18:00:00",""
"2021830","25.9178","0.0006","25.9178","0.0006","9.4186","0.0003","90","","90","","90","","6326.8","0.3","293","2","293","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","{μ-3-[(Carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-4-ido-κ^2^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>O</i>}bis[diaquanickel(II)] methanol disolvate dihydrate","","- C10 H16 N4 Ni O6 S -","- C10 H16 N4 Ni O6 S -","- C160 H256 N64 Ni16 O96 S16 -","16","1","YP3199","Fang, Zi-Yi; Zhang, Li; Ma, Jian-Ping; Zhao, Long; Wang, Shi-Ling; Xie, Nan-Hua; Liu, Yi-Qin; Guo, Xiao-Ying; Qin, Jie","Dinuclear cobalt and nickel complexes of a mercaptoacetic acid substituted 1,2,4-triazole ligand: syntheses, structures and urease inhibitory studies","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015602","","x-ray","1.54184","CuKα","","0.041","0.0335","","","0.0809","0.0864","","","","","","1.024","","","","has coordinates,has Fobs","242989","2020-10-21","18:00:00",""
"2021831","20.8602","0.0003","8.76477","0.00012","34.5299","0.0007","90","","90","","90","","6313.27","0.18","293","2","293.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate dihydrate","","- C34 H32 Cl2 N2 O8 -","- C34 H32 Cl2 N2 O8 -","- C272 H256 Cl16 N16 O64 -","8","1","FP3076","Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi","Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015432","","x-ray","1.54184","CuKα","","0.0565","0.0427","","","0.1082","0.1189","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","242991","2020-10-21","18:00:00",""
"2021832","24.0513","0.0003","7.23787","0.00008","37.2921","0.0004","90","","93.1167","0.001","90","","6482.21","0.13","114","5","114","5","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate dichloromethane hemisolvate dihydrate","","- C34.5 H33 Cl3 N2 O8 -","- C34.5 H33 Cl3 N2 O8 -","- C276 H264 Cl24 N16 O64 -","8","1","FP3076","Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi","Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015432","","x-ray","1.54184","CuKα","","0.0356","0.0327","","","0.0823","0.0846","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","242991","2020-10-21","18:00:00",""
"2021833","8.15748","0.00018","15.9353","0.0003","25.4325","0.0005","90","","93.9667","0.0018","90","","3298.1","0.12","293","2","293.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate ethanol monosolvate","","- C36 H34 Cl2 N2 O7 -","- C36 H34 Cl2 N2 O7 -","- C144 H136 Cl8 N8 O28 -","4","1","FP3076","Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi","Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015432","","x-ray","1.54184","CuKα","","0.0604","0.0478","","","0.1248","0.1362","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","242991","2020-10-21","18:00:00",""
"2021834","20.8841","0.0007","7.44641","0.00019","21.5399","0.0007","90","","110.049","0.004","90","","3146.71","0.19","293","2","293.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate methanol monosolvate","","- C35 H32 Cl2 N2 O7 -","- C35 H32 Cl2 N2 O7 -","- C140 H128 Cl8 N8 O28 -","4","1","FP3076","Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi","Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015432","","x-ray","1.54184","CuKα","","0.0604","0.0426","","","0.11","0.1233","","","","","","1.027","","","","has coordinates,has Fobs","242991","2020-10-21","18:00:00",""
"2021835","8.1183","0.0003","13.7384","0.0006","15.0469","0.0006","97.102","0.004","97.62","0.003","91.886","0.003","1648.56","0.12","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate methanol disolvate","","- C36 H36 Cl2 N2 O8 -","- C36 H36 Cl2 N2 O8 -","- C72 H72 Cl4 N4 O16 -","2","1","FP3076","Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi","Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015432","","x-ray","1.54184","CuKα","","0.0609","0.0496","","","0.1343","0.1459","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","242991","2020-10-21","18:00:00",""
"2021836","9.29","0.012","11.228","0.014","18","0.02","95.133","0.017","97.423","0.017","100.66","0.017","1817","4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","5,16-Dibenzyl-1λ^5^,5,9,12λ^5^,16,20-hexaazatricyclo[18.2.1.1^9,12^]tetracosa-1(23),10,12(24),21-tetraene-1,12-diium bis(hexafluorophosphate)","","- C32 H44 F12 N6 P2 -","- C32 H44 F12 N6 P2 -","- C64 H88 F24 N12 P4 -","2","1","KY3185","Thapa, Rajesh; Kilyanek, Stefan M.","Synthesis and structural characterization of iridium(I) complexes of 20-membered macrocyclic rings bearing chelating bis(N-heterocyclic carbene) ligands","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015006","","","0.71073","MoKα","","0.1125","0.056","","","0.134","0.1591","","","","","","0.994","","","","has coordinates,has disorder,has Fobs","242994","2020-10-21","18:00:00",""
"2021837","10.3943","0.0004","13.6413","0.0006","15.8517","0.0007","91.6088","0.0018","95.5859","0.0019","110.427","0.0016","2091.66","0.16","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","[(1,2,5,6-η)-Cycloocta-1,5-diene](5,16-dibenzyl-1,5,9,12,16,20-hexaazatricyclo[18.2.1.1^9,12^]tetracosa-10,21-dien-21,22-diylidene)iridium(I) bromide dichloromethane monosolvate","","- C41 H56 Br Cl2 Ir N6 O -","- C40 H54 Br Ir N6 -","- C80 H108 Br2 Ir2 N12 -","2","1","KY3185","Thapa, Rajesh; Kilyanek, Stefan M.","Synthesis and structural characterization of iridium(I) complexes of 20-membered macrocyclic rings bearing chelating bis(N-heterocyclic carbene) ligands","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015006","","","0.71073","MoKα","","0.0544","0.0522","","","0.1777","0.1797","","","","","","1.05","","","","has coordinates,has Fobs","242994","2020-10-21","18:00:00",""
"2021838","12.6186","0.0005","27.239","0.0011","30.2461","0.0011","90","","90","","90","","10396.1","0.7","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","[μ-5,20-dibenzyl-1,5,9,16,20,24-hexaazapentacyclo[22.6.1.1^9,16^.0^10,15^.0^25,30]dotriaconta-10(15),11,13,25(30),26,28-hexaene-31,32-diylidene]bis{bromido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)}","","- C56 H70 Br2 Ir2 N6 -","- C56 H70 Br2 Ir2 N6 -","- C448 H560 Br16 Ir16 N48 -","8","1","KY3185","Thapa, Rajesh; Kilyanek, Stefan M.","Synthesis and structural characterization of iridium(I) complexes of 20-membered macrocyclic rings bearing chelating bis(N-heterocyclic carbene) ligands","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015006","","","0.71073","MoKα","","0.1057","0.0774","","","0.2145","0.2369","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","242994","2020-10-21","18:00:00",""
"2021839","11.887","0.0005","12.2535","0.0005","27.7511","0.0011","90","","90","","90","","4042.2","0.3","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Spiro[fench-2,2'-(2,3-dihydro-1<i>H</i>-quinazolin-4-one)]","(1<i>R</i>,2<i>S</i>,4<i>S</i>)-1,3,3-Trimethyl-1'<i>H</i>-spiro[bicyclo[2.2.1]heptane-2,2'-quinazolin]-4'(3'<i>H</i>)-one","","- C17 H22 N2 O -","- C17 H22 N2 O -","- C136 H176 N16 O8 -","8","2","VP3001","Chernyshov, Vladimir V.; Gatilov, Yuri V.; Yarovaya, Olga I.; Koskin, Igor P.; Yarovoy, Spartak S.; Brylev, Konstantin A.; Salakhutdinov, Nariman F.","The first example of the stereoselective synthesis and crystal structure of a spirobicycloquinazolinone based on (‒)-fenchone and anthranilamide","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015766","","","0.71073","MoKα","","0.0845","0.0542","","","0.1599","0.1777","","","","","","1.042","","","","has coordinates,has Fobs","243776","2020-10-21","18:00:00",""
"2021840","16.2511","0.0014","11.612","0.0011","20.2609","0.0018","90","","124.02","0.005","90","","3169","0.5","298","2","298","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","Poly[[diaqiabis(μ-4,4'-bipyridine)bis{μ~3~-5-[(2-carboxyphenoxy)methyl]isophthalato}tricadmium(III)] dimethylformamide monosolvate 2.5-hydrate]","","- C58 H62 Cd3 N6 O23 -","- C52 H38 Cd3 N4 O16 -","- C104 H76 Cd6 N8 O32 -","2","0.5","","Yu, Yu'e; Chen, Yuqian; Mi, Xiuna; Wang, Suna; Lu, Jing","A novel (3,6)-connected Cd^II^ coordination polymer based on an ether-linked tricarboxylate ligand: synthesis, topology and luminescence sensing properties in aqueous solution","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015560","","","0.71073","MoKα","","0.1074","0.0694","","","0.1652","0.1791","","","","","","1.017","","","","has coordinates,has Fobs","243777","2020-10-21","18:00:00",""
"2021841","11.4608","0.0015","5.3791","0.0009","26.74","0.004","90","","91.457","0.012","90","","1648","0.4","293","","293","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","4-(Pyridin-2-yl)pyrimidin-2-amine","","- C9 H8 N4 -","- C9 H8 N4 -","- C72 H64 N32 -","8","1","KY3191","Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Garcia, Esteban; Tenorio, Juan-C.; Ellena, Javier","Synthesis, spectroscopic (FT‒IR and UV‒Vis), crystallographic and theoretical studies, and amolecular docking simulation of an imatinib-like template","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015523","","","0.71073","MoKα","","0.0711","0.0462","","","0.114","0.1341","","","","","","1.032","","","","has coordinates,has Fobs","243778","2020-10-21","18:00:00",""
"2021842","9.6124","0.0006","9.7864","0.0008","12.7314","0.001","96.787","0.006","110.599","0.006","93.325","0.006","1106.82","0.15","150","0.1","150","0.1","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[copper(I)-di-μ-iodido-copper(I)-bis(μ-2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole)] 1,4-dioxane monosolvate]","","- C38 H34 Cu2 I2 N10 O4 -","- C38 H34 Cu2 I2 N10 O4 -","- C38 H34 Cu2 I2 N10 O4 -","1","0.5","YP3198","Jin, Guo-Xia; You, Tian-Chao; Ma, Jian-Ping","Three Ag^I^, Cu^I^ and Cd^II^ coordination polymers based on the new asymmetrical ligand 2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole: syntheses, characterization and emission properties","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015663","","x-ray","1.54184","CuKα","","0.0817","0.0756","","","0.2149","0.2242","","","","","","1.042","","","","has coordinates","243812","2020-10-21","18:00:00",""
"2021843","9.4532","0.0003","14.9309","0.0005","15.8386","0.0006","108.975","0.003","99.904","0.003","104.901","0.003","1961.42","0.14","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[dinitratocopper(II)]-bis(μ-2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole)]‒methanol‒water (1/1/0.65)]","","- C36 H35.3 Cd N12 O10.65 -","- C36 H35.3 Cd N12 O10.65 -","- C72 H70.6 Cd2 N24 O21.3 -","2","1","YP3198","Jin, Guo-Xia; You, Tian-Chao; Ma, Jian-Ping","Three Ag^I^, Cu^I^ and Cd^II^ coordination polymers based on the new asymmetrical ligand 2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole: syntheses, characterization and emission properties","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015663","","x-ray","1.54184","CuKα","","0.0437","0.0398","","","0.1091","0.1117","","","","","","1.105","","","","has coordinates,has disorder","243812","2020-10-21","18:00:00",""
"2021844","5.1714","0.0003","22.8649","0.0014","8.0202","0.0005","90","","92.875","0.006","90","","947.14","0.1","150.01","0.1","150.01","0.1","","","","","","","","7","P 1 21 1","P 2yb","4","","<i>catena</i>-Poly[[silver(I)-μ-2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole] hexafluoridophosphate]","","- C17 H13 Ag F6 N5 O P -","- C17 H13 Ag F6 N5 O P -","- C34 H26 Ag2 F12 N10 O2 P2 -","2","1","YP3198","Jin, Guo-Xia; You, Tian-Chao; Ma, Jian-Ping","Three Ag^I^, Cu^I^ and Cd^II^ coordination polymers based on the new asymmetrical ligand 2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole: syntheses, characterization and emission properties","Acta Crystallographica Section C","2019","75","12","","","10.1107/S2053229619015663","","x-ray","1.54184","CuKα","","0.0571","0.0511","","","0.1289","0.1349","","","","","","1.03","","","","has coordinates","243812","2020-10-21","18:00:00",""
"2311997","16.7989","0.0006","17.0054","0.0007","22.1341","0.0007","78.897","0.002","100.411","0.004","90.042","0.003","6098.8","0.4","150","2","150","2","","","","","","","","5","B -1","-B 1","2","","13-Chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^2,6^]tetradeca-1(10),11,13-trien-8-one","","- C17 H14 Cl2 N2 O2 -","- C17 H14 Cl2 N2 O2 -","- C272 H224 Cl32 N32 O32 -","16","4","","Garraza, María Soledad; Gimenez, María Emilia; Vega, Daniel Roberto; Baggio, Ricardo","Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam (Z' = 4).","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 7","851","858","10.1107/S2053229619008404","","","0.71073","MoKα","","0.1159","0.0574","","","0.108","0.1253","","","","","","1.12","","","","has coordinates","246238","2020-10-21","18:00:00",""
"2311998","27.194","0.003","27.194","0.003","7.6221","0.0008","90","","90","","120","","4881.5","0.9","298","2","298","2","","","","","","","","4","R 3 :H","R 3","146","","<i>catena</i>-Poly[tris{μ~2~-3-carboxy-2,3-bis[(4-methylphenyl)carbonyloxy]propanoato}tris(methanol)europium(III)]","","- C63 H63 Eu O27 -","- C63 H63 Eu O27 -","- C189 H189 Eu3 O81 -","3","0.333333","FN3316","Han, Mei Rong; Li, Shao Dong; Ma, Ling; Yao, Bang; Feng, Si Si; Zhu, Miao Li","Luminescent and magnetic bifunctional coordination complex based on a chiral tartaric acid derivative and europium.","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 9","1220","1227","10.1107/S205322961901060X","","","0.71073","MoKα","","0.0489","0.0397","","","0.0708","0.0746","","","","","","1.056","","","","has coordinates","246239","2020-10-21","18:00:00",""
"2311999","32.077","0.005","15.83","0.002","24.815","0.004","90","","97.655","0.002","90","","12488","3","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Bis[μ-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-tetrakis(2,6-\ dimethylphenyl)squaramidinato(2-)]bis[pentakis(2,6-dimethylphenyl isocyanide)niobium(I)]","","- C126 H126 N14 Nb2 -","- C126 H126 N14 Nb2 -","- C504 H504 N56 Nb8 -","4","0.5","QF3033","Kucera, Benjamin E.; Roberts, Christopher J.; Young, Jr, Victor G; Brennessel, William W.; Ellis, John E.","Niobium isocyanide complexes, Nb(CNAr)<sub>6</sub>, with Ar = 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively coupled isocyanides, and Ar = 2,6-diisopropylphenyl (Dipp), a paramagnetic monomer analogous to the highly unstable hexacarbonylniobium(0).","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 9","1259","1265","10.1107/S205322961901101X","","","0.71073","MoKα","","0.1024","0.0549","","","0.1263","0.1444","","","","","","0.997","","","","has coordinates,has disorder","246240","2020-10-21","18:00:00",""
"2312000","12.2029","0.0013","12.5921","0.0014","19.676","0.002","95.62","0.002","101.807","0.002","113.236","0.002","2665.2","0.5","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","Bis[μ-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-tetrakis(2,6-\ dimethylphenyl)squaramidinato(2-)]bis[tetrakis(2,6-dimethylphenyl isocyanide)niobium(I)] tetrahydrofuran trisolvate","","- C120 H132 N12 Nb2 O3 -","- C120 H132 N12 Nb2 O3 -","- C120 H132 N12 Nb2 O3 -","1","0.5","QF3033","Kucera, Benjamin E.; Roberts, Christopher J.; Young, Jr, Victor G; Brennessel, William W.; Ellis, John E.","Niobium isocyanide complexes, Nb(CNAr)<sub>6</sub>, with Ar = 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively coupled isocyanides, and Ar = 2,6-diisopropylphenyl (Dipp), a paramagnetic monomer analogous to the highly unstable hexacarbonylniobium(0).","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 9","1259","1265","10.1107/S205322961901101X","","","0.71073","MoKα","","0.0831","0.0476","","","0.0939","0.1065","","","","","","1.022","","","","has coordinates,has disorder","246240","2020-10-21","18:00:00",""
"2312001","15.2582","0.001","15.2582","0.001","26.7313","0.0017","90","","90","","120","","5389.6","0.6","173","2","173","2","","","","","","","","4","R -3 :H","-R 3","148","","Hexakis(2,6-diisopropylphenyl isocyanide)niobium(0)","","- C78 H102 N6 Nb -","- C78 H102 N6 Nb -","- C234 H306 N18 Nb3 -","3","0.166667","QF3033","Kucera, Benjamin E.; Roberts, Christopher J.; Young, Jr, Victor G; Brennessel, William W.; Ellis, John E.","Niobium isocyanide complexes, Nb(CNAr)<sub>6</sub>, with Ar = 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively coupled isocyanides, and Ar = 2,6-diisopropylphenyl (Dipp), a paramagnetic monomer analogous to the highly unstable hexacarbonylniobium(0).","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 9","1259","1265","10.1107/S205322961901101X","","","0.71073","MoKα","","0.0378","0.0351","","","0.0832","0.0852","","","","","","1.043","","","","has coordinates,has disorder","246240","2020-10-21","18:00:00",""
"2312002","12.5596","0.0004","7.587","0.0003","14.3433","0.0006","90","","94.66","0.002","90","","1362.25","0.09","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenylamino-3H-chromenedione","3-[1-(2-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","CU3150","Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached","Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 12","1617","1627","10.1107/S2053229619012993","","","0.71073","MoKα","","0.1466","0.0579","","","0.1434","0.1941","","","","","","0.908","","","","has coordinates","246241","2020-10-21","18:00:00",""
"2312003","25.8641","0.0005","13.2022","0.0002","4.05295","0.00005","90","","90","","90","","1383.93","0.04","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-[1-(3-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","CU3150","Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached","Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 12","1617","1627","10.1107/S2053229619012993","powder diffraction","x-ray","1.5418","CuKα~1~","","0.0385","0.0384","","0.0442","0.0442","","","","2.59","","","","","","","has coordinates","246241","2020-10-21","18:00:00",""
"2312004","25.2195","0.0004","12.8116","0.0002","4.54932","0.00004","90","","90","","90","","1469.9","0.04","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-[1-(4-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione monohydrate","","- C17 H15 N O5 -","- C17 H13 N O5 -","- C68 H52 N4 O20 -","4","1","CU3150","Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached","Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.","Acta crystallographica. Section C, Structural chemistry","2019","75","Pt 12","1617","1627","10.1107/S2053229619012993","powder diffraction","x-ray","1.5418","CuKα","","0.0438","0.0438","","0.06","0.06","","","","3.47","","","","","","","has coordinates","246241","2020-10-21","18:00:00",""