# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-29T23:50:03+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta crystallographica. Section C, Structural chemistry') AND volume = 72 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
"2020309","10.2035","0.0011","16.6206","0.0016","14.4854","0.0011","90","","122.76","0.005","90","","2065.8","0.4","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)","","- C24 H16 Cl2 Co N4 -","- C24 H16 Cl2 Co N4 -","- C96 H64 Cl8 Co4 N16 -","4","1","LG3174","Chen, Xiaocui; Han, Shumin; Wang, Ruiyao; Li, Yuan","Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization","Acta Crystallographica Section C","2016","72","1","6","13","10.1107/S2053229615022779","","","0.71073","MoKα","","0.0841","0.0413","","","0.0705","0.0818","","","","","","1.065","","","","has coordinates,has Fobs","176616","2020-10-21","18:00:00",""
"2020310","16.092","0.0008","11.1929","0.0006","14.1149","0.0008","90","","94.487","0.002","90","","2534.5","0.2","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) dimethylformamide monosolvate","","- C27 H23 Cl2 Co N5 O -","- C27 H23 Cl2 Co N5 O -","- C108 H92 Cl8 Co4 N20 O4 -","4","1","LG3174","Chen, Xiaocui; Han, Shumin; Wang, Ruiyao; Li, Yuan","Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization","Acta Crystallographica Section C","2016","72","1","6","13","10.1107/S2053229615022779","","","0.71073","MoKα","","0.0288","0.0247","","","0.0607","0.0634","","","","","","1.066","","","","has coordinates,has Fobs","176616","2020-10-21","18:00:00",""
"2020311","6.5667","0.0009","7.892","0.001","17.2051","0.0015","87.291","0.009","86.833","0.005","65.99","0.006","812.95","0.17","180","0.5","180","0.5","","","","","","","","5","P -1","-P 1","2","","2<i>H</i>-1,4-Benzotellurazin-3(4<i>H</i>)-one","","- C8 H7 N O Te -","- C8 H7 N O Te -","- C32 H28 N4 O4 Te4 -","4","2","","Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas","The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one","Acta Crystallographica Section C","2016","72","1","1","5","10.1107/S2053229615022378","","","0.71073","MoKα","","0.0426","0.0335","","","0.0733","0.0767","","","","","","1.186","","","","has coordinates,has Fobs","176618","2020-10-21","18:00:00",""
"2020312","7.7404","0.0003","9.6523","0.0005","24.4699","0.001","90","","96","0.002","90","","1818.2","0.14","90","0.5","90","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,3-Dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one","","- C9 H9 N O Te -","- C9 H9 N O Te -","- C72 H72 N8 O8 Te8 -","8","2","","Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas","The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one","Acta Crystallographica Section C","2016","72","1","1","5","10.1107/S2053229615022378","","","1.54184","CuKα","","0.0458","0.035","","","0.0832","0.0886","","","","","","1.063","","","","has coordinates,has Fobs","176618","2020-10-21","18:00:00",""
"2020313","7.224","0.0018","12.935","0.003","22.0691","0.001","90","","90","","90","","2062.2","0.7","293","","293","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","3,4:6,7-Di-<i>O</i>-cyclohexylidene-<i>D</i>-glycero-α-<i>L</i>-talo-heptopyranose methanol monosolvate","","- C20 H34 O8 -","- C20 H34 O8 -","- C80 H136 O32 -","4","1","FN3209","Pullela, Srinivas Venkata; Acharya, Vinod; Reddy, Nagarjuna; Harlikar, Jayvant; Kulkarni, Amar; Chavan, Rakesh; Yadav, Ajay; Manna, Shuvendu; Ghosh, Angshuman","Structural corroboration of two important building blocks of the anticancer drug eribulin mesylate through two-dimensional NMR and single-crystal X-ray diffraction studies","Acta Crystallographica Section C","2016","72","1","14","20","10.1107/S2053229615022305","","","0.71075","MoKα","","0.0387","0.0373","","","0.0984","0.0999","","","","","","1.081","","","","has coordinates,has Fobs","176627","2020-10-21","18:00:00",""
"2020314","7.593","0.006","8.542","0.007","26.7","0.02","90","","90","","90","","1732","2","200","","200","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-Allyl-2-[(<i>S</i>)-2,3-dihydroxypropyl]-4-[(phenylsulfonyl)methyl]tetrahydrofuran-3-ol","","- C17 H24 O6 S -","- C17 H24 O6 S -","- C68 H96 O24 S4 -","4","1","FN3209","Pullela, Srinivas Venkata; Acharya, Vinod; Reddy, Nagarjuna; Harlikar, Jayvant; Kulkarni, Amar; Chavan, Rakesh; Yadav, Ajay; Manna, Shuvendu; Ghosh, Angshuman","Structural corroboration of two important building blocks of the anticancer drug eribulin mesylate through two-dimensional NMR and single-crystal X-ray diffraction studies","Acta Crystallographica Section C","2016","72","1","14","20","10.1107/S2053229615022305","","","0.71075","MoKα","","0.0358","0.033","","","0.0804","0.0821","","","","","","1.048","","","","has coordinates,has Fobs","176627","2020-10-21","18:00:00",""
"2020315","7.2703","0.0004","14.6512","0.0007","13.8246","0.0009","90","","90","","90","","1472.58","0.14","293","2","293","2","","","","","","","","6","P b c m","-P 2c 2b","57","","Poly[aquatetra-μ~2~-cyanido-κ^8^<i>C</i>:<i>N</i>-dicyanido-κ^2^<i>C</i>-(piperazinium-κ<i>N</i>^4^)cobalt(III)copper(II)]","","- C10 H13 Co Cu N8 O -","- C10 H13 Co Cu N8 O -","- C40 H52 Co4 Cu4 N32 O4 -","4","0.5","KY3089","Qin, Ying-Lian; Yao, Chen-Zhong; Yang, Bin-Wu; Qin, Jian-Fang; Gong, Qiao-Juan","Synthesis, crystal structure and magnetic properties of a two-dimensional cyanide-based heterometallic coordination polymer with cationic piperazinium ligands: poly[aquatetra-μ~2~-cyanido-κ^8^<i>C</i>:<i>N</i>-dicyanido-κ^2^<i>C</i>-(piperazinium-κ<i>N</i>^4^)cobalt(III)copper(II)]","Acta Crystallographica Section C","2016","72","1","21","27","10.1107/S2053229615021361","","","0.71073","MoKα","","0.0344","0.0316","","","0.1055","0.1078","","","","","","1.103","","","","has coordinates,has Fobs","176626","2020-10-21","18:00:00",""
"2020317","11.307","0.003","6.17","0.002","14.678","0.004","90","","111.06","0.03","90","","955.6","0.5","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","Thymidine 3':5'-cyclic phosphate sodium salt heptahydrate","Sodium thymidine 3':5'-cyclic phosphate heptahydrate","","- C10 H26 N2 Na O14 P -","- C10 H26 N2 Na O14 P -","- C20 H52 N4 Na2 O28 P2 -","2","1","SK3608","Ślepokura, Katarzyna Anna","3':5'-Cyclic nucleotides: two sodium salts of cdTMP","Acta Crystallographica Section C","2016","72","1","35","47","10.1107/S2053229615022536","","","0.71073","MoKα","","0.0283","0.0261","","","0.0699","0.0708","","","","","","1.049","","","","has coordinates,has Fobs","176617","2020-10-21","18:00:00",""
"2020318","32.936","0.008","19.718","0.004","21.569","0.005","90","","112.18","0.03","90","","12971","6","100","2","100","2","","","","","","","","6","C 1 2 1","C 2y","5","Thymidine 3':5'-cyclic phosphate sodium salt 3.7-hydrate","Sodium thymidine 3':5'-cyclic phosphate 3.7-hydrate","","- C10 H19.4 N2 Na O10.7 P -","- C10 H14.8225 N2 Na O10.7189 P -","- C320 H474.32 N64 Na32 O343.004 P32 -","32","8","","Ślepokura, Katarzyna Anna","3':5'-Cyclic nucleotides: two sodium salts of cdTMP","Acta Crystallographica Section C","2016","72","1","35","47","10.1107/S2053229615022536","","","0.71073","MoKα","","0.1132","0.0521","","","0.0759","0.0821","","","","","","1.003","","","","has coordinates,has disorder,has Fobs","176617","2020-10-21","18:00:00",""
"2020319","8.5247","0.0005","10.9152","0.0006","15.1592","0.0008","82.98","0.002","79.248","0.002","70.022","0.002","1299.78","0.13","123","2","123","2","","","","","","","","6","P -1","-P 1","2","Bis(1,3,5-triazaniumyl-1,3,5-trideoxy-<i>cis</i>-inositolate-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')germanium(IV) tetrachloride hexahydrate","Bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate","","- C12 H42 Cl4 Ge N6 O12 -","- C12 H42 Cl4 Ge N6 O12 -","- C24 H84 Cl8 Ge2 N12 O24 -","2","1","FP3019","Neis, Christian; Morgenstern, Bernd; Hegetschweiler, Kaspar","Hydrogen-bonding patterns in bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate","Acta Crystallographica Section C","2016","72","1","28","34","10.1107/S2053229615023165","","","0.71073","MoKα","","0.0187","0.0181","","","0.048","0.0483","","","","","","1.07","","","","has coordinates,has Fobs","176619","2020-10-21","18:00:00",""
"2020320","6.625","0.0003","22.4796","0.0013","8.6355","0.0004","90","","100.61","0.003","90","","1264.07","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(RS)-8-chloro-6-methyl-1,2,6,7-tetrahydropyrimido[5',4':6,7]azepino[3,2,1-hi]indole","","- C15 H14 Cl N3 -","- C15 H14 Cl N3 -","- C60 H56 Cl4 N12 -","4","1","SK3612","Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives","Acta Crystallographica Section C","2016","72","1","52","56","10.1107/S2053229615023876","","","0.71073","MoKα","","0.0625","0.045","","","0.1058","0.1135","","","","","","1.076","","","","has coordinates,has Fobs","176620","2020-10-21","18:00:00",""
"2020321","8.184","0.001","9.5399","0.0012","10.2185","0.0019","104.471","0.007","101.049","0.006","111.324","0.005","683.4","0.18","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(RS)-9-chloro-7-methyl-2,3,7,8-tetrahydro-1H-pyrimido[5',4':6,7]azepino[3,2,1-ij]-quinoline","","- C16 H16 Cl N3 -","- C16 H16 Cl N3 -","- C32 H32 Cl2 N6 -","2","1","SK3612","Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives","Acta Crystallographica Section C","2016","72","1","52","56","10.1107/S2053229615023876","","","0.71073","MoKα","","0.0446","0.0384","","","0.0949","0.0978","","","","","","1.037","","","","has coordinates,has Fobs","176620","2020-10-21","18:00:00",""
"2020322","14.4127","0.0002","10.8942","0.0002","20.2348","0.0004","90","","104.84","0.0007","90","","3071.2","0.09","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[di-μ-chlorido-(μ-3,5-diaminobenzoato-κ^2^<i>O</i>:<i>O</i>')tricopper(I)(3 <i>Cu</i>—<i>Cu</i>)]","","- C7 H7 Cl2 Cu3 N2 O2 -","- C7 H7 Cl2 Cu3 N2 O2 -","- C84 H84 Cl24 Cu36 N24 O24 -","12","3","SK3607","Khosa, Muhammad Kaleem; Wood, Paul T.; Humphrey, Simon M.; Harrison, William T. A.","An unusual coordination polymer containing Cu^+^ ions and featuring possible Cu···Cu `cuprophilic' interactions: poly[di-μ-chlorido-(μ~4~-3,5-diaminobenzoato-κ^4^<i>O</i>:<i>O</i>':<i>N</i>:<i>N</i>')tricopper(I)(3 <i>Cu</i>—<i>Cu</i>)]","Acta Crystallographica Section C","2016","72","1","63","67","10.1107/S205322961502330X","","","0.71073","MoKα","","0.0813","0.0688","","","0.1868","0.2024","","","","","","1.036","","","","has coordinates,has Fobs","176625","2020-10-21","18:00:00",""
"2020323","13.9428","0.0003","9.3285","0.0002","13.6865","0.0003","90","","119.273","0.001","90","","1552.82","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Alpha-pyrrolidinopentiophenone chloride hydrate","1-(1-Oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride 0.786-hydrate","","- C15 H23.57 Cl N O1.79 -","- C15 H23.572 Cl N O1.786 -","- C60 H94.288 Cl4 N4 O7.144 -","4","1","LG3180","Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.","The dangerous new synthetic drug α-PVP as the hydrated chloride salt α-pyrrolidinopentiophenone hydrochloride 0.786-hydrate","Acta Crystallographica Section C","2016","72","1","48","51","10.1107/S2053229615023621","","","1.54178","CuKα","","0.0529","0.0475","","","0.111","0.115","","","","","","1.088","","","","has coordinates,has Fobs","176628","2020-10-21","18:00:00",""
"2020324","6.1037","0.0004","9.3345","0.0007","10.4146","0.0007","83.039","0.001","77.139","0.009","85.055","0.001","573.15","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","<i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-Bis(4-chlorophenyl)ethane-\ 1,2-diyl]bis(phenyldiazene)","","- C26 H20 Cl2 N4 -","- C26 H20 Cl2 N4 -","- C26 H20 Cl2 N4 -","1","0.5","FA3380","Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Horton, Peter N.; Akkurt, Mehmet; Glidewell, Christopher","Triclinic and monoclinic polymorphs of <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder","Acta Crystallographica Section C","2016","72","1","57","62","10.1107/S2053229615023578","","","0.71075","MoKα","","0.0748","0.0615","","","0.1686","0.1771","","","","","","1.075","","","","has coordinates,has Fobs","176629","2020-10-21","18:00:00",""
"2020325","22.657","0.01","5.4399","0.0018","19.086","0.006","90","","99.967","0.007","90","","2316.9","1.5","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","meso-(E,E)-1,1'-[1,2-bis(4-chlorophenyl)ethane- 1,2-diyl]bis(phenyldiazene), monoclinic polymorph","","- C26 H20 Cl2 N4 -","- C26 H20 Cl2 N4 -","- C104 H80 Cl8 N16 -","4","0.5","FA3380","Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Horton, Peter N.; Akkurt, Mehmet; Glidewell, Christopher","Triclinic and monoclinic polymorphs of <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder","Acta Crystallographica Section C","2016","72","1","57","62","10.1107/S2053229615023578","","","0.71073","MoKα","","0.0662","0.0524","","","0.1163","0.1241","","","","","","1.125","","","","has coordinates,has disorder,has Fobs","176629","2020-10-21","18:00:00",""
"2020326","6.5716","0.0002","16.3193","0.0005","12.8982","0.0004","90","","91.219","0.003","90","","1382.94","0.07","295","","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>N</i>'-[Bis(methylsulfanyl)methylidene]-<i>N</i>-methyl-4-nitrobenzohydrazide","","- C11 H13 N3 O3 S2 -","- C11 H13 N3 O3 S2 -","- C44 H52 N12 O12 S8 -","4","1","","Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.","Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid","Acta Crystallographica Section C","2016","72","1","75","79","10.1107/S2053229615024201","","","0.71073","MoKα","","0.0408","0.0309","","","0.1069","0.1096","","","","","","1.178","","","","has coordinates,has Fobs","176615","2020-10-21","18:00:00",""
"2020327","28.5519","0.0016","7.9549","0.0004","21.393","0.0012","90","","111.841","0.005","90","","4510.2","0.5","296","","296","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>N</i>'-[Bis(benzylsulfanyl)methylidene]-<i>N</i>-methyl-4-nitrobenzohydrazide","","- C23 H21 N3 O3 S2 -","- C23 H21 N3 O3 S2 -","- C184 H168 N24 O24 S16 -","8","2","","Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.","Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid","Acta Crystallographica Section C","2016","72","1","75","79","10.1107/S2053229615024201","","","0.71073","MoKα","","0.0508","0.0337","","","0.0861","0.089","","","","","","0.898","","","","has coordinates,has Fobs","176615","2020-10-21","18:00:00",""
"2020328","7.3383","0.0002","31.5484","0.0008","8.0521","0.0002","90","","110.253","0.001","90","","1748.9","0.08","290","","290","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>N</i>'-[(Benzylsulfanyl)(methylsulfanyl)methylidene]-4-nitrobenzohydrazide","","- C16 H15 N3 O3 S2 -","- C16 H15 N3 O3 S2 -","- C64 H60 N12 O12 S8 -","4","1","","Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.","Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid","Acta Crystallographica Section C","2016","72","1","75","79","10.1107/S2053229615024201","","","1.54178","CuKα","","0.0432","0.038","","","0.1008","0.1048","","","","","","1.031","","","","has coordinates,has Fobs","176615","2020-10-21","18:00:00",""
"2020329","9.4985","0.0008","11.3423","0.001","23.3697","0.0018","90","","98.263","0.004","90","","2491.6","0.4","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Trichlorido[μ-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-<i>N</i>'-acetato]dizinc(II)","","- C22 H24 Cl3 N5 O2 Zn2 -","- C22 H24 Cl3 N5 O2 Zn2 -","- C88 H96 Cl12 N20 O8 Zn8 -","4","1","LG3178","Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.","A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)","Acta Crystallographica Section C","2016","72","1","68","74","10.1107/S2053229615023773","","","0.71073","MoKα","","0.0496","0.0394","","","0.0938","0.099","","","","","","1.138","","","","has coordinates,has Fobs","176623","2020-10-21","18:00:00",""
"2020330","18.7061","0.0012","13.3342","0.0009","20.4516","0.0013","90","","90","","90","","5101.3","0.6","180","2","180","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","Tribromido[μ-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-<i>N</i>'-acetato]dizinc(II)","","- C22 H24 Br3 N5 O2 Zn2 -","- C22 H24 Br3 N5 O2 Zn2 -","- C176 H192 Br24 N40 O16 Zn16 -","8","2","LG3178","Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.","A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)","Acta Crystallographica Section C","2016","72","1","68","74","10.1107/S2053229615023773","","","0.71073","MoKα","","0.074","0.0396","","","0.0691","0.0779","","","","","","1.016","","","","has coordinates,has Fobs","176623","2020-10-21","18:00:00",""
"2020331","11.2516","0.0009","15.0606","0.001","18.3213","0.0014","112.087","0.003","94.38","0.003","90.486","0.003","2866.1","0.4","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","Aquatribromido[μ-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-\ ylmethyl)ethylenediamine-<i>N</i>'-acetato]dicopper(II)‒tribromido[μ-\ <i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-\ <i>N</i>'-acetato]dicopper(II)‒water (1/1/6.5)","","- C44 H63 Br6 Cu4 N10 O11.5 -","- C44 H63 Br6 Cu4 N10 O11.5 -","- C88 H126 Br12 Cu8 N20 O23 -","2","1","LG3178","Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.","A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)","Acta Crystallographica Section C","2016","72","1","68","74","10.1107/S2053229615023773","","","0.71073","MoKα","","0.1097","0.054","","","0.0976","0.1139","","","","","","0.997","","","","has coordinates,has Fobs","199607","2020-10-21","18:00:00",""
"2020332","14.453","0.008","4.8879","0.0019","9.663","0.005","90","","103.24","0.02","90","","664.5","0.6","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Diaquatetra-μ-fluorido-dioxidodivanadium(IV) monohydrate","","- F4 H6 O5 V2 -","- F4 H6 O5 V2 -","- F16 H24 O20 V8 -","4","0.5","FN3211","Black, Cameron; Lightfoot, Philip","V~2~O~2~F~4~(H~2~O)~2~·H~2~O: a new V^4+^ layer structure related to VOF~3~","Acta Crystallographica Section C","2016","72","1","80","83","10.1107/S2053229615024122","","","0.71073","MoKα","","0.0577","0.0348","","","0.0629","0.0707","","","","","","1.013","","","","has coordinates,has Fobs","176621","2020-10-21","18:00:00",""
"2020333","10.8229","0.0011","11.7395","0.0014","12.7637","0.0013","62.633","0.008","70.877","0.008","81.182","0.009","1360.7","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","(2-aminopyridin-1-ium 2-amino-6-chloro-4-oxo-4<i>H</i>-pyrimidin-3-ide)‒[2-amino-6-chloropyrimidin-4(3<i>H</i>)-one] (1/3)","","- C21 H22 Cl4 N14 O4 -","- C21 H22 Cl4 N14 O4 -","- C42 H44 Cl8 N28 O8 -","2","1","UK3121","Gerhardt, Valeska; Bolte, Michael","6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?","Acta Crystallographica Section C","2016","72","1","84","93","10.1107/S2053229615024080","","","0.71073","MoKα","","0.1004","0.0579","","","0.135","0.1491","","","","","","0.916","","","","has coordinates,has Fobs","176622","2020-10-21","18:00:00",""
"2020334","14.0097","0.0007","14.0185","0.0007","21.4229","0.0011","83.774","0.004","84","0.004","83.554","0.004","4137.9","0.4","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","bis-(2-aminopyridin-1-ium 2-amino-6-chloro-4-oxo-4<i>H</i>-pyrimidin-3-ide)‒[2-amino-6-chloropyrimidin-4(3<i>H</i>)-one]‒2-aminopyridine (2/10/1)","","- C63 H66 Cl12 N42 O12 -","- C63 H66 Cl12 N42 O12 -","- C126 H132 Cl24 N84 O24 -","2","1","UK3121","Gerhardt, Valeska; Bolte, Michael","6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?","Acta Crystallographica Section C","2016","72","1","84","93","10.1107/S2053229615024080","","","0.71073","MoKα","","0.1692","0.1358","","","0.3639","0.3786","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","176622","2020-10-21","18:00:00",""
"2020335","9.8154","0.0013","9.9532","0.0008","14.344","0.002","90","","108.021","0.011","90","","1332.6","0.3","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one (1/1)","","- C5 H6 Br N3 O -","- C5 H6 Br N3 O -","- C40 H48 Br8 N24 O8 -","8","2","UK3121","Gerhardt, Valeska; Bolte, Michael","6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?","Acta Crystallographica Section C","2016","72","1","84","93","10.1107/S2053229615024080","","","0.71073","MoKα","","0.0912","0.0762","","","0.2178","0.2283","","","","","","1.078","","","","has coordinates,has Fobs","176622","2020-10-21","18:00:00",""
"2020336","11.7075","0.0014","14.0308","0.0011","11.8308","0.0014","90","","103.096","0.01","90","","1892.8","0.4","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one <i>N</i>-methylpyrrolidin-2-one monosolvate (1/1/1)","","- C15 H21 Br2 N7 O3 -","- C15 H21 Br2 N7 O3 -","- C60 H84 Br8 N28 O12 -","4","1","UK3121","Gerhardt, Valeska; Bolte, Michael","6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?","Acta Crystallographica Section C","2016","72","1","84","93","10.1107/S2053229615024080","","","0.71073","MoKα","","0.0712","0.0541","","","0.1363","0.1446","","","","","","0.998","","","","has coordinates,has Fobs","176622","2020-10-21","18:00:00",""
"2020337","9.27","0.005","11.423","0.004","12.559","0.007","90","","98.61","0.04","90","","1314.9","1.1","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one‒2-amino-6-chloropyrimidin-4(3<i>H</i>)-one (0.635/1/0.365)","","- C9.64 H11.27 Br1.64 Cl0.37 N6 O2 -","- C9.635 H11.27 Br1.635 Cl0.365 N6 O2 -","- C38.54 H45.08 Br6.54 Cl1.46 N24 O8 -","4","1","UK3121","Gerhardt, Valeska; Bolte, Michael","6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?","Acta Crystallographica Section C","2016","72","1","84","93","10.1107/S2053229615024080","","","0.71073","MoKα","","0.1008","0.0926","","","0.1987","0.2021","","","","","","1.194","","","","has coordinates,has disorder,has Fobs","176622","2020-10-21","18:00:00",""
"2020385","4.1713","0.0001","14.7792","0.0004","16.1755","0.0004","90","","90","","90","","997.19","0.04","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>N</i>-(4-Acetylphenyl)-2-chloroacetamide","","- C10 H10 Cl N O2 -","- C10 H10 Cl N O2 -","- C40 H40 Cl4 N4 O8 -","4","1","CU3092","Ashraf, Zaman; Kim, Daeyoung; Seo, Sung-Yum; Kang, Sung Kwon","Synthesis and crystal structures of the potential tyrosinase inhibitors <i>N</i>-(4-acetylphenyl)-2-chloroacetamide and 2-(4-acetylanilino)-2-oxoethyl cinnamate","Acta Crystallographica Section C","2016","72","2","94","98","10.1107/S205322961502433X","","","0.71073","MoKα","","0.0457","0.038","","","0.1","0.106","","","","","","1.051","","","","has coordinates,has Fobs","177472","2020-10-21","18:00:00",""
"2020386","9.7969","0.0015","17.594","0.003","9.6425","0.0015","90","","90","","90","","1662","0.5","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","2-(4-Acetylanilino)-2-oxoethyl cinnamate","","- C19 H17 N O4 -","- C19 H17 N O4 -","- C76 H68 N4 O16 -","4","1","CU3092","Ashraf, Zaman; Kim, Daeyoung; Seo, Sung-Yum; Kang, Sung Kwon","Synthesis and crystal structures of the potential tyrosinase inhibitors <i>N</i>-(4-acetylphenyl)-2-chloroacetamide and 2-(4-acetylanilino)-2-oxoethyl cinnamate","Acta Crystallographica Section C","2016","72","2","94","98","10.1107/S205322961502433X","","","0.71073","MoKα","","0.1528","0.0568","","","0.0921","0.1194","","","","","","0.986","","","","has coordinates,has Fobs","177472","2020-10-21","18:00:00",""
"2020388","5.3844","0.0005","7.3682","0.0007","9.7405","0.0009","104.395","0.001","102.234","0.001","97.2263","0.0008","359.25","0.06","298","","298","","","","","","","","","5","P -1","-P 1","2","","1,1'-(Ethylene-1,2-diyl)dipyridinium dichloride dihydrate","","- C12 H18 Cl2 N2 O2 -","- C12 H18 Cl2 N2 O2 -","- C12 H18 Cl2 N2 O2 -","1","0.5","FA3378","Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.","Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide","Acta Crystallographica Section C","2016","72","2","","","10.1107/S2053229615024833","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","","1.2","","","","","","","has coordinates,has Fobs","174508","2020-10-21","18:00:00",""
"2020389","5.7608","0.0003","6.4257","0.0003","9.6848","0.0005","80.7074","0.0011","81.2351","0.001","70.8554","0.0005","332.33","0.03","298","","298","","","","","","","","","4","P -1","-P 1","2","","1,1'-(Ethylene-1,2-diyl)dipyridinium dibromide","","- C12 H14 Br2 N2 -","- C12 H14 Br2 N2 -","- C12 H14 Br2 N2 -","1","0.5","","Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.","Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide","Acta Crystallographica Section C","2016","72","2","","","10.1107/S2053229615024833","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","","1.3","","","","","","","has coordinates,has Fobs","174508","2020-10-21","18:00:00",""
"2020390","19.3239","0.0017","22.921","0.002","4.1385","0.0004","90","","90","","90","","1833","0.3","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Nobiletin","2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4<i>H</i>-chromen-4-one","","- C21 H22 O8 -","- C21 H22 O8 -","- C84 H88 O32 -","4","1","YO3016","Noguchi, Shuji; Atsumi, Haruka; Iwao, Yasunori; Kan, Toshiyuki; Itai, Shigeru","Nobiletin: a citrus flavonoid displaying potent physiological activity","Acta Crystallographica Section C","2016","72","2","124","127","10.1107/S2053229616000577","","","0.70041","Synchrotron(SPring-8BL02B1)","","0.0805","0.0651","","","0.1854","0.1915","","","","","","1.294","","","","has coordinates,has Fobs","177466","2020-10-21","18:00:00",""
"2020391","6.7342","0.001","7.8271","0.001","10.7822","0.0017","90","","96.442","0.013","90","","564.73","0.14","200","1","200","1","","","","","","","","4","P 1 21 1","P 2yb","4","Morpholinium salicylate","Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 2-hydroxybenzoate","","- C11 H15 N O4 -","- C11 H15 N O4 -","- C22 H30 N2 O8 -","2","1","KY3097","Smith, Graham; Lynch, Daniel E.","Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues","Acta Crystallographica Section C","2016","72","2","105","111","10.1107/S2053229615024821","","","0.71073","MoKα","","0.0514","0.0409","","","0.083","0.0906","","","","","","1.051","","","","has coordinates,has Fobs","177470","2020-10-21","18:00:00",""
"2020392","17.8382","0.0011","10.322","0.0007","14.5599","0.0011","90","","101.06","0.006","90","","2631.1","0.3","200","2","200","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","Morpholinium 3,5-dinitrosalicylate","Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 2-carboxy-4,6-dinitrophenolate","","- C11 H13 N3 O8 -","- C11 H13 N3 O8 -","- C88 H104 N24 O64 -","8","1","KY3097","Smith, Graham; Lynch, Daniel E.","Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues","Acta Crystallographica Section C","2016","72","2","105","111","10.1107/S2053229615024821","","","0.71073","MoKα","","0.0523","0.0386","","","0.0893","0.0978","","","","","","1.032","","","","has coordinates,has Fobs","177470","2020-10-21","18:00:00",""
"2020393","21.208","0.002","5.6443","0.0004","23.9753","0.0019","90","","116.326","0.012","90","","2572.3","0.5","200","1","200","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Morpholinium 3,5-dinitrobenzoate","Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 3,5-dinitrobenzoate","","- C11 H13 N3 O7 -","- C11 H13 N3 O7 -","- C88 H104 N24 O56 -","8","1","KY3097","Smith, Graham; Lynch, Daniel E.","Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues","Acta Crystallographica Section C","2016","72","2","105","111","10.1107/S2053229615024821","","","0.71073","MoKα","","0.0981","0.0558","","","0.0971","0.1138","","","","","","0.99","","","","has coordinates,has Fobs","177470","2020-10-21","18:00:00",""
"2020394","9.1015","0.0007","7.1128","0.0006","19.2693","0.0016","90","","91.233","0.007","90","","1247.15","0.18","200","1","200","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Morpholinium 4-nitroanthranilate","Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 2-amino-4-nitrobenzoate","","- C11 H15 N3 O5 -","- C11 H15 N3 O5 -","- C44 H60 N12 O20 -","4","1","KY3097","Smith, Graham; Lynch, Daniel E.","Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues","Acta Crystallographica Section C","2016","72","2","105","111","10.1107/S2053229615024821","","","0.71073","MoKα","","0.0469","0.0374","","","0.0892","0.0946","","","","","","1.057","","","","has coordinates,has Fobs","177470","2020-10-21","18:00:00",""
"2020395","20.526","0.003","7.5873","0.001","15.473","0.002","90","","105.598","0.002","90","","2321","0.5","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[bis(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')zinc(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']","","- C24 H16 N4 O8 Zn -","- C24 H16 N4 O8 Zn -","- C96 H64 N16 O32 Zn4 -","4","1","","Tang, Long; Wang, Ji-Jiang; Fu, Feng; Wang, Sheng-Wen; Liu, Qi-Rui","A threefold interpenetrated two-dimensional zinc(II) supramolecular architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine","Acta Crystallographica Section C","2016","72","2","128","132","10.1107/S2053229616000516","","","0.71073","MoKα","","0.0554","0.0418","","","0.1029","0.1133","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","177473","2020-10-21","18:00:00",""
"2020396","8.4421","0.0017","11.435","0.002","11.909","0.002","111.67","0.03","107.76","0.03","95.87","0.03","987","0.5","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-acetato-bis{μ~4~-1-[(2-oxidophenyl)carbonyl]-2-(propanamidomethanethioyl)hydrazine-1,2-diido}tetracopper(II) dimethylformamide disolvate","","- C32 H40 Cu4 N8 O12 S2 -","- C32 H40 Cu4 N8 O12 S2 -","- C32 H40 Cu4 N8 O12 S2 -","1","0.5","QS3052","Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang","Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands","Acta Crystallographica Section C","2016","72","2","119","123","10.1107/S2053229616000310","","","0.71073","MoKα","","0.0591","0.0483","","","0.1","0.106","","","","","","1.115","","","","has coordinates,has Fobs","177475","2020-10-21","18:00:00",""
"2020397","9.959","0.002","10.531","0.002","12.617","0.003","81.35","0.03","82.13","0.03","65.6","0.03","1187.2","0.5","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Bis{μ~2~-[(2-hydroxyphenyl)formamido](propanamidomethanethioyl)azanido}bis[(4,4'-bipyridine)nitratocadmium(II)] dihydrate","","- C42 H44 Cd2 N12 O14 S2 -","- C42 H44 Cd2 N12 O14 S2 -","- C42 H44 Cd2 N12 O14 S2 -","1","0.5","QS3052","Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang","Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands","Acta Crystallographica Section C","2016","72","2","119","123","10.1107/S2053229616000310","","","0.71073","MoKα","","0.0384","0.0292","","","0.0662","0.0708","","","","","","0.857","","","","has coordinates,has Fobs","177475","2020-10-21","18:00:00",""
"2020398","9.5585","0.0005","10.0434","0.0004","10.6027","0.0005","92.365","0.004","94.032","0.004","103.509","0.004","985.5","0.08","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua[μ~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]bis(2,2'-bipyridine)dizinc(II)] monohydrate]","","- C42 H34 N4 O14 Zn2 -","- C42 H34 N4 O14 Zn2 -","- C42 H34 N4 O14 Zn2 -","1","0.5","LF3022","Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo","Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties","Acta Crystallographica Section C","2016","72","2","99","104","10.1107/S2053229615023967","","","0.71065","MoKα","","0.0471","0.0404","","","0.1128","0.1189","","","","","","1.073","","","","has coordinates,has Fobs","177477","2020-10-21","18:00:00",""
"2020399","6.8275","0.0004","12.7613","0.0007","14.877","0.0011","106.134","0.006","101.602","0.006","97.496","0.005","1195.55","0.14","250.01","0.1","250.01","0.1","","","","","","","","5","P -1","-P 1","2","","Poly[[diaquabis(1,10-phenanthroline)[μ~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]dicadmium(II)] dimethylformamide monosolvate]","","- C52 H44 Cd2 N6 O14 -","- C52 H44 Cd2 N6 O14 -","- C52 H44 Cd2 N6 O14 -","1","0.5","LF3022","Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo","Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties","Acta Crystallographica Section C","2016","72","2","99","104","10.1107/S2053229615023967","","","1.54184","CuKα","","0.0349","0.0299","","","0.0672","0.0726","","","","","","0.957","","","","has coordinates,has Fobs","177477","2020-10-21","18:00:00",""
"2020400","8.3119","0.0007","10.7358","0.0008","12.2031","0.001","106.332","0.004","90.296","0.005","93.842","0.005","1042.33","0.15","110","","110","","","","","","","","","5","P -1","-P 1","2","","11-Carboxymethyl-1,8-tetraaza-4,11-diazoniabicyclo[6.6.2]hexadecane-4-acetate chloride trihydrate","","- C16 H37 Cl N4 O7 -","- C16 H37 Cl N4 O7 -","- C32 H74 Cl2 N8 O14 -","2","1","SK3611","Jurek, Paul; Reibenspies, Joseph H.; Kiefer, Garry E.","CB-TE2A^+^·Cl^{-^}·3H~2~O: a short intermolecular hydrogen bond between zwitterionic bicyclo[6.6.2]tetraamine macrocycles","Acta Crystallographica Section C","2016","72","2","139","142","10.1107/S2053229616000358","","","1.54178","CuKα","","0.0419","0.0331","","","0.0909","0.0947","","","","","","1.036","","","","has coordinates,has Fobs","177467","2020-10-21","18:00:00",""
"2020401","7.3974","0.0008","16.5945","0.0019","10.3281","0.0012","90","","104.815","0.001","90","","1225.7","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[(μ~4~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(pyridine-κ<i>N</i>)zinc(II)]","","- C13 H9 N O4 Zn -","- C13 H9 N O4 Zn -","- C52 H36 N4 O16 Zn4 -","4","1","LF3027","Zhou, Li-Juan; Han, Chang-Bao; Wang, Yu-Ling","Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers based on benzene-1,4-dicarboxylate and pyridine ligands","Acta Crystallographica Section C","2016","72","2","133","138","10.1107/S2053229616000814","","","0.71073","MoKα","","0.0384","0.0265","","","0.0605","0.0648","","","","","","1.008","","","","has coordinates,has Fobs","177474","2020-10-21","18:00:00",""
"2020402","20.8487","0.0011","8.9363","0.0005","20.736","0.0011","90","","117.032","0.001","90","","3441.3","0.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[aqua(μ~3~-benzene-1,4-dicarboxylato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')bis(pyridine-κ<i>N</i>)cobalt(II)]","","- C18 H16 Co N2 O5 -","- C18 H16 Co N2 O5 -","- C144 H128 Co8 N16 O40 -","8","1","","Zhou, Li-Juan; Han, Chang-Bao; Wang, Yu-Ling","Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers based on benzene-1,4-dicarboxylate and pyridine ligands","Acta Crystallographica Section C","2016","72","2","133","138","10.1107/S2053229616000814","","","0.71073","MoKα","","0.034","0.0267","","","0.0681","0.072","","","","","","1","","","","has coordinates,has Fobs","177474","2020-10-21","18:00:00",""
"2020403","13.1337","0.0005","9.8973","0.0004","14.5191","0.0006","90","","116.449","0.005","90","","1689.77","0.14","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^)bis[(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cobalt(II)]","","- C30 H38 Co2 N2 O18 -","- C30 H38 Co2 N2 O18 -","- C60 H76 Co4 N4 O36 -","2","0.5","LF3026","Xie, Min; Xu, Guo-Hai","Bis(triethanolamine)bis(μ~2~-trimesato)dicobalt(II): a Co^II^ dimer with an unreported two-dimensional supramolecular topology formed from triethanolamine and trimesic acid ligands","Acta Crystallographica Section C","2016","72","2","143","148","10.1107/S2053229616000504","","","0.71069","MoKα","","0.038","0.0299","","","0.0757","0.0803","","","","","","1.036","","","","has coordinates","177476","2020-10-21","18:00:00",""
"2020404","10.114","0.0003","10.1578","0.0004","11.9844","0.0004","72.725","0.002","87.397","0.002","78.487","0.002","1151.91","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Cu complex","<i>catena</i>-Poly[[[μ~2~-<i>N</i>,<i>N</i>'-bis(2-oxidobenzylidene)-2,2-dimethylpropane-1,3-diamine-1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>']dicopper]-di-μ-dicyanamido-1:2'κ^2^<i>N</i>^1^:<i>N</i>^5^;2:1'κ^2^<i>N</i>^1^:<i>N</i>^5^]","","- C23 H20 Cu2 N8 O2 -","- C23 H20 Cu2 N8 O2 -","- C46 H40 Cu4 N16 O4 -","2","1","LF3025","Hopa, Cigdem; Cokay, Ismail","Synthesis, structural characterization and thermal properties of a new copper(II) one-dimensional coordination polymer based on bridging <i>N</i>,<i>N</i>'-bis(2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine and dicyanamide ligands","Acta Crystallographica Section C","2016","72","2","149","154","10.1107/S2053229616000978","","","0.71073","MoKα","","0.0314","0.0269","","","0.0697","0.0719","","","","","","1.045","","","","has coordinates,has Fobs","177469","2020-10-21","18:00:00",""
"2020405","10.5079","0.0008","12.7461","0.0009","14.585","0.0013","111.551","0.007","95.979","0.007","98.854","0.006","1767.6","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Di-μ~3~-acetato-di-μ~2~-acetato-di-μ~3~-hydroxido-di-μ~3~-oxido-tetraoxidooctakis(pyridine-κ<i>N</i>)bis(μ~5~-salicylhydroxamato)hexanickel(II)dimolybdenum(VI) dihydrate","","- C62 H64 Mo2 N10 Ni6 O23 -","- C62 H63.956 Mo2 N10 Ni6 O22.978 -","- C62 H63.956 Mo2 N10 Ni6 O22.978 -","1","0.5","QS3051","Dou, Ming-Yu; Lu, Jing","A novel octanuclear nickel(II)‒molybdenum(VI) heterometallic cluster based on the salicylhydroxamate ligand","Acta Crystallographica Section C","2016","72","2","161","165","10.1107/S2053229616000243","","","0.71073","MoKα","","0.0804","0.0468","","","0.0863","0.1044","","","","","","1.036","","","","has coordinates,has Fobs","177468","2020-10-21","18:00:00",""
"2020406","6.4055","0.0014","11.587","0.003","15.805","0.004","90","","90","","90","","1173.1","0.5","296","2","296","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Poly[tetra-μ-aqua-[μ~4~-4,4'-diazenediyl-bis(5-oxo-1<i>H</i>-1,2,4-triazolido)]disodium(I)]","","- C4 H10 N8 Na2 O6 -","- C4 H10 N8 Na2 O6 -","- C16 H40 N32 Na8 O24 -","4","0.5","OV3073","Guo, Jiajia; Cao, Wenli; Li, Shuailei; Miao, Kanghua; Song, Jirong; Huang, Jie","Synthesis and crystal structure of a two-dimensional sodium coordination polymer of 4,4'-(diazenediyl)bis(1<i>H</i>-1,2,4-triazol-5-one)","Acta Crystallographica Section C","2016","72","2","166","169","10.1107/S2053229616001509","","","0.71073","MoKα","","0.0427","0.0343","","","0.0834","0.0867","","","","","","1.049","","","","has coordinates,has Fobs","177471","2020-10-21","18:00:00",""
"2020407","5.4867","0.0017","9.8381","0.0003","50.3061","0.0017","90","","90","","90","","2715.5","0.9","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium chloride","","- C15 H15 Cl N2 O -","- C15 H15 Cl N2 O -","- C120 H120 Cl8 N16 O8 -","8","2","YF3097","Buist, Amanda R.; Kennedy, Alan R.","Salt forms of the pharmaceutical amide dihydrocarbamazepine","Acta Crystallographica Section C","2016","72","2","155","160","10.1107/S2053229616001133","","","0.71073","MoKα","","0.0646","0.0485","","","0.0868","0.0932","","","","","","1.058","","","","has coordinates,has Fobs","177478","2020-10-21","18:00:00",""
"2020408","5.3048","0.0003","24.4966","0.0014","11.0163","0.0006","90","","96.731","0.005","90","","1421.7","0.14","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium chloride monohydrate","","- C15 H17 Cl N2 O2 -","- C15 H17 Cl N2 O2 -","- C60 H68 Cl4 N8 O8 -","4","1","YF3097","Buist, Amanda R.; Kennedy, Alan R.","Salt forms of the pharmaceutical amide dihydrocarbamazepine","Acta Crystallographica Section C","2016","72","2","155","160","10.1107/S2053229616001133","","","0.71073","MoKα","","0.078","0.0437","","","0.0852","0.0994","","","","","","1.032","","","","has coordinates,has Fobs","177478","2020-10-21","18:00:00",""
"2020409","5.4857","0.0002","24.5526","0.0009","10.9796","0.0004","90","","96.931","0.003","90","","1468.02","0.09","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium bromide monohydrate","","- C15 H17 Br N2 O2 -","- C15 H17 Br N2 O2 -","- C60 H68 Br4 N8 O8 -","4","1","YF3097","Buist, Amanda R.; Kennedy, Alan R.","Salt forms of the pharmaceutical amide dihydrocarbamazepine","Acta Crystallographica Section C","2016","72","2","155","160","10.1107/S2053229616001133","","","0.71073","MoKα","","0.0528","0.0361","","","0.0708","0.0779","","","","","","1.02","","","","has coordinates,has Fobs","177478","2020-10-21","18:00:00",""
"2020410","8.5194","0.0003","10.0059","0.0003","10.2685","0.0003","82.304","0.003","84.182","0.002","78.163","0.002","846.53","0.05","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[[dichloridocobalt(II)]-bis[μ-<i>N</i>,</i>N</i>'-bis(pyridin-3-yl)oxalamide-κ^2^<i>N</i>:<i>N</i>']] dimethylformamide disolvate]","","- C30 H34 Cl2 Co N10 O6 -","- C30 H34 Cl2 Co N10 O6 -","- C30 H34 Cl2 Co N10 O6 -","1","0.5","","Zhong, Di-Chang; Wen, Ya-Qiong; Deng, Ji-Hua; Jian, Tao-Hua; Wang, Ke-Jun","Two cobalt(II) supramolecular isomers based on <i>N</i>,<i>N</i>'-bis(pyridin-3-yl)oxalamide induced by the molecular orientation of lattice DMF molecules","Acta Crystallographica Section C","2016","72","2","170","173","10.1107/S205322961600156X","","","0.71073","MoKα","","0.1085","0.0653","","","0.1149","0.1281","","","","","","1.043","","","","has coordinates,has Fobs","175336","2020-10-21","18:00:00",""
"2020411","9.2991","0.0005","9.3832","0.0006","10.7003","0.0006","66.316","0.004","79.647","0.004","85.347","0.004","841.06","0.09","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[[dichloridocobalt(II)]-bis(μ-<i>N</i>,</i>N</i>'-bis(pyridin-3-yl)oxalamide-κ^2^<i>N</i>:<i>N</i>'] dimethylformamide disolvate]","","- C30 H34 Cl2 Co N10 O6 -","- C30 H34 Cl2 Co N10 O6 -","- C30 H34 Cl2 Co N10 O6 -","1","0.5","","Zhong, Di-Chang; Wen, Ya-Qiong; Deng, Ji-Hua; Jian, Tao-Hua; Wang, Ke-Jun","Two cobalt(II) supramolecular isomers based on <i>N</i>,<i>N</i>'-bis(pyridin-3-yl)oxalamide induced by the molecular orientation of lattice DMF molecules","Acta Crystallographica Section C","2016","72","2","170","173","10.1107/S205322961600156X","","","0.71073","MoKα","","0.0664","0.047","","","0.119","0.1323","","","","","","1.037","","","","has coordinates,has Fobs","175336","2020-10-21","18:00:00",""
"2020413","19.49","0.004","9.985","0.002","15.54","0.003","90","","96.25","0.03","90","","3006.2","1.1","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[bis(μ~3~-benzene-1,2-dicarboxylato)[μ~2~-1,4-bis(pyridin-3-ylmethoxy)benzene]dicadmium(II)]","","- C17 H12 Cd N O5 -","- C17 H12 Cd N O5 -","- C136 H96 Cd8 N8 O40 -","8","1","QS3053","Yu, Cai-Xia; Gao, Yan-Ping; Cui, Xiao-Qing; Guo, Meng-Jiao; Liu, Lei-Lei","The crystal structure and photocatalytic properties of a three-dimensional cadmium(II) metal‒organic framework: poly[bis(μ~3~-benzene-1,2-dicarboxylato)[μ~2~-1,4-bis(pyridin-3-ylmethoxy)benzene]dicadmium(II)]","Acta Crystallographica Section C","2016","72","3","174","178","10.1107/S2053229616001522","","","0.71073","MoKα","","0.0202","0.0188","","","0.0485","0.0499","","","","","","1.076","","","","has coordinates,has Fobs","181472","2020-10-21","18:00:00",""
"2020414","9.5183","0.0005","9.595","0.0007","36.207","0.004","90","","90","","90","","3306.7","0.5","100","","99.95","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(4<i>R</i>,5<i>R</i>)-4,5-Bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane‒4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one‒4a-(hydroperoxymethyl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one (1/0.85/0.15)","","- C41 H44 O5.3 -","- C41 H44 O5.298 -","- C164 H176 O21.192 -","4","1","FN3214","Guzei, Ilia A.; Miles, Kelsey C.","<i>Ab initio</i> X-ray structural characterization of an inclusion compound with a compositionally disordered chiral guest: no prior knowledge of the crystal composition","Acta Crystallographica Section C","2016","72","3","179","183","10.1107/S2053229616001972","","","1.54178","CuKα","","0.0354","0.0346","","","0.0871","0.0877","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","181475","2020-10-21","18:00:00",""
"2020415","8.3748","0.0006","18.2499","0.0009","27.5695","0.0014","90","","90","","90","","4213.7","0.4","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","[3,5-Bis(trifluoromethyl)phenyl]bis[2-(trifluoromethyl)phenyl]borane","","- C22 H11 B F12 -","- C22 H11 B F12 -","- C176 H88 B8 F96 -","8","2","SK3617","Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael","Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes","Acta Crystallographica Section C","2016","72","3","189","197","10.1107/S2053229616002242","","","0.71073","MoKα","","0.0954","0.048","","","0.0916","0.1052","","","","","","0.818","","","","has coordinates,has disorder,has Fobs","181468","2020-10-21","18:00:00",""
"2020416","8.2059","0.0006","8.7103","0.0007","18.0982","0.0014","103.491","0.006","95.43","0.006","99.093","0.006","1230.38","0.17","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","[3,5-Bis(trifluoromethyl)phenyl]bis[2,6-bis(trifluoromethyl)phenyl]borane","","- C24 H9 B F18 -","- C24 H9 B F18 -","- C48 H18 B2 F36 -","2","1","SK3617","Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael","Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes","Acta Crystallographica Section C","2016","72","3","189","197","10.1107/S2053229616002242","","","0.71073","MoKα","","0.0733","0.0574","","","0.1383","0.1475","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","181468","2020-10-21","18:00:00",""
"2020417","10.8257","0.0011","11.4704","0.0013","12.0198","0.0014","117.067","0.008","101.774","0.009","100.795","0.009","1232.1","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","[2,6-Bis(trifluoromethyl)phenyl]bis[3,5-bis(trifluoromethyl)phenyl]borane","","- C24 H9 B F18 -","- C24 H9 B F18 -","- C48 H18 B2 F36 -","2","1","SK3617","Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael","Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes","Acta Crystallographica Section C","2016","72","3","189","197","10.1107/S2053229616002242","","","0.71073","MoKα","","0.0617","0.0461","","","0.1088","0.1153","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","181468","2020-10-21","18:00:00",""
"2020418","8.35","0.0012","34.37","0.004","8.5512","0.0013","90","","107.062","0.011","90","","2346.1","0.6","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[3,5-Bis(trifluoromethyl)phenyl]dimesitylborane","","- C26 H25 B F6 -","- C26 H25 B F6 -","- C104 H100 B4 F24 -","4","1","SK3617","Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael","Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes","Acta Crystallographica Section C","2016","72","3","189","197","10.1107/S2053229616002242","","","0.71073","MoKα","","0.1184","0.0659","","","0.1489","0.1724","","","","","","0.927","","","","has coordinates,has disorder,has Fobs","181468","2020-10-21","18:00:00",""
"2020419","12.9807","0.0015","9.2709","0.0009","15.269","0.002","90","","113.455","0.009","90","","1685.7","0.4","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Bis[2,6-bis(trifluoromethyl)phenyl]fluoroborane","","- C16 H6 B F13 -","- C16 H6 B F13 -","- C64 H24 B4 F52 -","4","1","SK3617","Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael","Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes","Acta Crystallographica Section C","2016","72","3","189","197","10.1107/S2053229616002242","","","0.71073","MoKα","","0.1056","0.0607","","","0.1396","0.1548","","","","","","1.051","","","","has coordinates,has Fobs","181468","2020-10-21","18:00:00",""
"2020420","4.5317","0.0004","12.6474","0.0011","28.675","0.003","90","","90","","90","","1643.5","0.3","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","2","(<i>SP</i>-4-4)-(<i>R</i>)-[2-(1-Aminoethyl)-5-fluorophenyl-κ^2^<i>C</i>^1^,<i>N</i>][(<i>R</i>)-1-(4-fluorophenyl)ethylamine-κ<i>N</i>](isocyanato-κ<i>N</i>)platinum(II)","","- C17 H19 F2 N3 O Pt -","- C17 H19 F2 N3 O Pt -","- C68 H76 F8 N12 O4 Pt4 -","4","1","YF3099","Raven, William; Joschko, Thomas; Kalf, Irmgard; Englert, Ulli","Hydrogen <i>versus</i> fluorine: effects on molecular structure and intermolecular interactions in a platinum isocyanate complex","Acta Crystallographica Section C","2016","72","3","184","188","10.1107/S2053229616002382","","","0.71073","MoKα","","0.0345","0.0307","","","0.063","0.0645","","","","","","1.069","","","","has coordinates,has Fobs","181474","2020-10-21","18:00:00",""
"2020421","11.37505","0.00013","16.09785","0.00017","11.60677","0.00014","90","","96.0475","0.0011","90","","2113.53","0.04","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","1,1'-(1,2-Phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate)","","- C16 H16 F6 N4 O6 S2 -","- C16 H16 F6 N4 O6 S2 -","- C64 H64 F24 N16 O24 S8 -","4","1","EG3198","Duhayon, Carine; Canac, Yves; Dubrulle, Laurent; Maaliki, Carine; Chauvin, Remi","The search for formal electrostatic effects on molecular conformation and crystal packing: crystal structure of 2,2''-disubstituted (H <i>versus</i> PPh~2~) 1,1'-(1,2-phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate)","Acta Crystallographica Section C","2016","72","3","198","202","10.1107/S2053229616002576","","","0.71073","MoKα","","0.0332","0.0296","","0.0393","0.037","0.0365","","","","","","1.031","","","","has coordinates,has Fobs","181469","2020-10-21","18:00:00",""
"2020422","10.281404","0.000012","10.281404","0.000012","26.15892","0.00006","90","","90","","90","","2765.19","0.008","293","2","293","2","","","","","","","","4","P 41","P 4w","76","Theophylline:Benzamid 1:1","Theophylline‒Benzamide (1/1)","","- C14 H15 N5 O3 -","- C14 H15 N5 O3 -","- C112 H120 N40 O24 -","8","2","CU3095","Fischer, Franziska; Schmidt, Martin U.; Greiser, Sebastian; Emmerling, Franziska","The challenging case of the theophylline‒benzamide cocrystal","Acta Crystallographica Section C","2016","72","3","217","224","10.1107/S2053229616002643","powder diffraction","","1.0004","Synchrotron","","1.86","","","","","","","","1.1781","","","","","","","has coordinates,has Fobs","181467","2020-10-21","18:00:00",""
"2020423","11.1182","0.0015","10.5995","0.0008","19.338","0.003","90","","96.337","0.011","90","","2265","0.5","300","2","300","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Dichlorido[tris(piperidin-1-yl)phosphane oxide-κ<i>O</i>]mercury(II)‒dichloridomercury(II) (2/1)","","- C30 H60 Cl6 Hg3 N6 O2 P2 -","- C30 H60 Cl6 Hg3 N6 O2 P2 -","- C60 H120 Cl12 Hg6 N12 O4 P4 -","2","0.5","LG3182","Saneei, Anahid; Pourayoubi, Mehrdad; Crochet, Aurelien; Fromm, Katharina M.","The first phosphoramide‒mercury(II) complex with a Cl~2~Hg‒OP[N(C)(C)]~3~ segment","Acta Crystallographica Section C","2016","72","3","230","233","10.1107/S2053229616002394","","","0.71073","MoKα","","0.0497","0.0363","","","0.0699","0.0744","","","","","","1.053","","","","has coordinates,has Fobs","181470","2020-10-21","18:00:00",""
"2020424","10.6114","0.0009","6.3184","0.0007","19.063","0.002","90","","104.075","0.009","90","","1239.7","0.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Bis(1-hydroxy-2-methylpropan-2-aminium) carbonate","","- C9 H24 N2 O5 -","- C9 H24 N2 O5 -","- C36 H96 N8 O20 -","4","0.5","FM3039","Ben Nasr, Mahjouba; Aubert, Emmanuel; Espinosa, Enrique","A comparative study of two polymorphs of bis(1-hydroxy-2-methylpropan-2-aminium) carbonate","Acta Crystallographica Section C","2016","72","3","225","229","10.1107/S2053229616002849","","","1.54184","CuKα","","0.0605","0.0532","","","0.1514","0.159","","","","","","1.09","","","","has coordinates,has Fobs","181471","2020-10-21","18:00:00",""
"2020425","9.7987","0.0004","10.3849","0.0005","13.9923","0.0006","79.948","0.002","69.724","0.002","66.911","0.002","1227.39","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis[<i>N</i>-(quinolin-8-yl)benzamidato-κ^2^<i>N</i>,<i>N</i>']copper(II)","","- C32 H22 Cu N4 O2 -","- C32 H22 Cu N4 O2 -","- C64 H44 Cu2 N8 O4 -","2","1","SK3616","Chatturgoon, Teshica; Akerman, Matthew P.","X-ray and DFT-calculated structures of bis[<i>N</i>-(quinolin-8-yl)benzamidato-κ^2^<i>N</i>,<i>N</i>']copper(II)","Acta Crystallographica Section C","2016","72","3","234","238","10.1107/S2053229616003120","","","0.71073","MoKα","","0.0401","0.0366","","","0.1012","0.1033","","","","","","1.065","","","","has coordinates,has Fobs","181473","2020-10-21","18:00:00",""
"2020426","9.8572","0.0009","9.8572","0.0009","10.7595","0.0009","90","","90","","90","","1045.44","0.16","295","2","295","2","","","","","","","","5","I 41","I 4bw","80","<i>catena</i>-Poly[[diaquasodium(I)]-μ-oxalato- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^- [diaquairon(III)]-μ-oxalato-\ κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]","","","- C4 H8 Fe Na O12 -","- C4 H8 Fe Na O12 -","- C16 H32 Fe4 Na4 O48 -","4","0.5","LY3026","Benhacine, Mohamed Al Amine; Hamadène, Malika; Bouacida, Sofiane; Merazig, Hocine","The new one-dimensional coordination polymer <i>catena</i>-poly[[diaquasodium(I)]-μ-oxalato-[diaquairon(III)]-μ-oxalato]","Acta Crystallographica Section C","2016","72","3","243","250","10.1107/S2053229616002953","","","0.71073","MoKα","","0.0378","0.0285","","","0.0535","0.0563","","","","","","0.975","","","","has coordinates,has Fobs","177098","2020-10-21","18:00:00",""
"2020427","33.62","0.03","14.897","0.011","20.948","0.016","90","","110.544","0.014","90","","9824","14","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","μ-Chlorido-μ-hydroxido-bis(chlorido{(1<i>E</i>,1'<i>E</i>,2<i>E</i>,2'<i>E</i>)-<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-κ^2^<i>N</i>,<i>N</i>'}copper(II)) dichloromethane sesquisolvate","","- C41.5 H40 Cl6 Cu2 N8 O9 -","- C41.5 H40 Cl6 Cu2 N8 O9 -","- C332 H320 Cl48 Cu16 N64 O72 -","8","1","FA3382","Barati, Kazem; Clegg, William; Habibi, Mohammad Hossein; Harrington, Ross W.; Lalegani, Arash; Montazerozohori, Morteza","Synthesis and crystal structure of the dinuclear copper(II) Schiff base complex μ-hydroxido-μ-chlorido-bis{[bis(<i>trans</i>-2-nitrocinnamaldehyde)ethylenediamine]chloridocopper(II)} dichloromethane sesquisolvate","Acta Crystallographica Section C","2016","72","3","239","242","10.1107/S2053229616003144","","","0.71073","MoKα","","0.113","0.0669","","","0.185","0.2231","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","177099","2020-10-21","18:00:00",""
"2020430","7.6972","0.0004","24.3703","0.0012","11.358","0.0007","90","","93.545","0.002","90","","2126.5","0.2","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Regorafenib crystalline form I","4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide","","- C21 H15 Cl F4 N4 O3 -","- C21 H15 Cl F4 N4 O3 -","- C84 H60 Cl4 F16 N16 O12 -","4","1","KU3173","Sun, Meng-Ying; Wu, Su-Xiang; Zhou, Xin-Bo; Gu, Jian-Ming; Hu, Xiu-Rong","Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate","Acta Crystallographica Section C","2016","72","4","291","296","10.1107/S2053229616003727","","","0.71073","MoKα","","0.0922","0.0477","","","0.1085","0.1481","","","","","","1","","","","has coordinates,has Fobs","182538","2020-10-21","18:00:00",""
"2020431","4.7783","0.0002","21.9538","0.0009","20.5581","0.0008","90","","92.341","0.001","90","","2154.78","0.15","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Regorafenib monohydrate","4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide monohydrate","","- C21 H17 Cl F4 N4 O4 -","- C21 H17 Cl F4 N4 O4 -","- C84 H68 Cl4 F16 N16 O16 -","4","1","KU3173","Sun, Meng-Ying; Wu, Su-Xiang; Zhou, Xin-Bo; Gu, Jian-Ming; Hu, Xiu-Rong","Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate","Acta Crystallographica Section C","2016","72","4","291","296","10.1107/S2053229616003727","","","0.71073","MoKα","","0.0737","0.0417","","","0.0979","0.1201","","","","","","1.002","","","","has coordinates,has Fobs","182538","2020-10-21","18:00:00",""
"2020432","15.722","0.0015","6.1383","0.0006","19.5185","0.0019","90","","94.954","0.002","90","","1876.6","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-[(4-Aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate","","- C18 H20 N2 O6 S2 -","- C18 H20 N2 O6 S2 -","- C72 H80 N8 O24 S8 -","4","1","OV3072","Gaytán-Barrientos, Nancy Sarahy; Morales-Morales, David; Herrera-Ruiz, Dea; Reyes-Martínez, Reyna; Rivera-Islas, Jesús","Sulfonate salts of the therapeutic agent dapsone: 4-[(4-aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate and 4-[(4-aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate","Acta Crystallographica Section C","2016","72","4","280","284","10.1107/S2053229616003284","","","0.71073","MoKα","","0.0383","0.0322","","","0.078","0.083","","","","","","1.08","","","","has coordinates,has Fobs","182540","2020-10-21","18:00:00",""
"2020433","15.9355","0.0008","6.0062","0.0003","17.1547","0.0009","90","","97.222","0.002","90","","1628.88","0.14","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-[(4-Aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate","","- C13 H18 N2 O6 S2 -","- C13 H18 N2 O6 S2 -","- C52 H72 N8 O24 S8 -","4","1","","Gaytán-Barrientos, Nancy Sarahy; Morales-Morales, David; Herrera-Ruiz, Dea; Reyes-Martínez, Reyna; Rivera-Islas, Jesús","Sulfonate salts of the therapeutic agent dapsone: 4-[(4-aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate and 4-[(4-aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate","Acta Crystallographica Section C","2016","72","4","280","284","10.1107/S2053229616003284","","","0.71073","MoKα","","0.0608","0.0406","","","0.098","0.1089","","","","","","1.046","","","","has coordinates,has Fobs","182540","2020-10-21","18:00:00",""
"2020434","9.4131","0.0007","9.9334","0.0007","13.0829","0.0006","77.65","0.005","83.824","0.005","70.284","0.006","1124.11","0.13","100.01","0.1","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","Bis{μ-3-[(pyridin-4-ylmethyl)sulfanyl]-5-(quinolin-2-yl)-4<i>H</i>-1,2,4-triazol-4-amine}bis[(methanol-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>') nickel(II)] dinitrate","","- C36 H36 N16 Ni2 O14 S2 -","- C36 H36 N16 Ni2 O14 S2 -","- C36 H36 N16 Ni2 O14 S2 -","1","0.5","FM3038","Wu, Xiang-Wen; Yin, Shi; Wu, Wan-Fu; Ma, Jian-Ping","Synthesis and characterization of two novel bimetallic macrocyclic complexes generated from 1,2,4-triazole-containing semi-rigid ligands and <i>M</i>(NO~3~)~2~ units (<i>M</i> = Ni and Zn)","Acta Crystallographica Section C","2016","72","4","285","290","10.1107/S205322961600348X","","","0.71073","MoKα","","0.0419","0.0333","","","0.0693","0.0751","","","","","","1.038","","","","has coordinates,has Fobs","182541","2020-10-21","18:00:00",""
"2020435","10.0414","0.0005","14.4893","0.0007","15.6001","0.0008","88.257","0.004","81.614","0.004","80.184","0.004","2212.53","0.19","100.1","0.5","100.1","0.5","","","","","","","","6","P -1","-P 1","2","","Bis{μ-3-[(pyridin-4-ylmethyl)sulfanyl]-5-(quinolin-2-yl)-4<i>H</i>-1,2,4-triazol-4-amine}bis[(methanol-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>') zinc(II)] dinitrate","","- C36 H36 N16 O14 S2 Zn2 -","- C36 H36 N16 O14 S2 Zn2 -","- C72 H72 N32 O28 S4 Zn4 -","2","1","FM3038","Wu, Xiang-Wen; Yin, Shi; Wu, Wan-Fu; Ma, Jian-Ping","Synthesis and characterization of two novel bimetallic macrocyclic complexes generated from 1,2,4-triazole-containing semi-rigid ligands and <i>M</i>(NO~3~)~2~ units (<i>M</i> = Ni and Zn)","Acta Crystallographica Section C","2016","72","4","285","290","10.1107/S205322961600348X","","","1.54184","CuKα","","0.0497","0.0397","","","0.1057","0.1122","","","","","","1.045","","","","has coordinates,has Fobs","182541","2020-10-21","18:00:00",""
"2020436","12.0347","0.0018","14.806","0.002","10.2883","0.0017","90","","90","","90","","1833.2","0.5","147","2","147","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Cl-BsubPc","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","FM3033","Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.","Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","Acta Crystallographica Section C","2016","72","4","297","307","10.1107/S2053229616003491","","","0.71073","MoKα","","0.0339","0.0303","","","0.081","0.0841","","","","","","1.061","","","","has coordinates,has Fobs","182544","2020-10-21","18:00:00",""
"2020437","12.0156","0.0013","14.8099","0.0016","10.242","0.0011","90","","90","","90","","1822.6","0.3","90","2","90","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Cl-BsubPc","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","FM3033","Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.","Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","Acta Crystallographica Section C","2016","72","4","297","307","10.1107/S2053229616003491","","","0.71073","MoKα","","0.0497","0.0321","","","0.0731","0.0815","","","","","","1.021","","","","has coordinates,has Fobs","182544","2020-10-21","18:00:00",""
"2020438","11.9993","0.0015","14.7761","0.0014","10.242","0.0013","90","","90","","90","","1815.9","0.4","123","2","123","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Cl-BsubPc","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","FM3033","Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.","Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","Acta Crystallographica Section C","2016","72","4","297","307","10.1107/S2053229616003491","","","0.71073","MoKα","","0.0739","0.0425","","","0.0843","0.0964","","","","","","1.009","","","","has coordinates,has Fobs","182544","2020-10-21","18:00:00",""
"2020439","12.0187","0.001","14.798","0.0013","10.2632","0.0008","90","","90","","90","","1825.3","0.3","147","2","147","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Cl-BsubPc","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","FM3033","Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.","Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","Acta Crystallographica Section C","2016","72","4","297","307","10.1107/S2053229616003491","","","0.71073","MoKα","","0.0706","0.0409","","","0.0829","0.0935","","","","","","1.012","","","","has coordinates,has Fobs","182544","2020-10-21","18:00:00",""
"2020440","12.0634","0.0009","14.8634","0.0011","10.3901","0.0006","90","","90","","90","","1863","0.2","295","2","295","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Cl-BsubPc","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","FM3033","Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.","Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","Acta Crystallographica Section C","2016","72","4","297","307","10.1107/S2053229616003491","","","0.71073","MoKα","","0.067","0.0401","","","0.0846","0.096","","","","","","1","","","","has coordinates,has Fobs","182544","2020-10-21","18:00:00",""
"2020441","10.1883","0.0001","12.9209","0.0001","23.0447","0.0002","102.352","0.0004","95.2584","0.0004","104.153","0.0005","2840.09","0.04","160","1","160","1","","","","","","","","5","P -1","-P 1","2","","Dimethylbis{2-hydroxy-5-[(<i>E</i>)-2-(4-methylphenyl)diazen-1-\ yl]benzoato}tin(IV)","","- C30 H28 N4 O6 Sn -","- C30 H28 N4 O6 Sn -","- C120 H112 N16 O24 Sn4 -","4","2","SK3620","Linden, Anthony; Basu Baul, Tushar S.","π‒π stacking motifs in dialkylbis{5-[(<i>E</i>)-2-aryldiazen-1-yl]-2-hydroxybenzoato}tin(IV) complexes","Acta Crystallographica Section C","2016","72","4","313","325","10.1107/S2053229616004435","","","0.71073","MoKα","","0.0911","0.0411","","","0.0833","0.099","","","","","","1.005","","","","has coordinates,has Fobs","182542","2020-10-21","18:00:00",""
"2020442","12.0462","0.0001","13.6264","0.0002","22.8143","0.0003","102.267","0.0006","100.318","0.0006","91.6029","0.0006","3591.71","0.08","160","1","160","1","","","","","","","","5","P -1","-P 1","2","","Di-<i>n</i>-butylbis{2-hydroxy-5-[(<i>E</i>)-2-(4-methylphenyl)diazen-1-yl]benzoato}tin(IV) benzene hemisolvate","","- C78 H86 N8 O12 Sn2 -","- C78 H86 N8 O12 Sn2 -","- C156 H172 N16 O24 Sn4 -","2","1","SK3620","Linden, Anthony; Basu Baul, Tushar S.","π‒π stacking motifs in dialkylbis{5-[(<i>E</i>)-2-aryldiazen-1-yl]-2-hydroxybenzoato}tin(IV) complexes","Acta Crystallographica Section C","2016","72","4","313","325","10.1107/S2053229616004435","","","0.71073","MoKα","","0.0977","0.0458","","","0.0978","0.1166","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","182542","2020-10-21","18:00:00",""
"2020443","32.1","0.006","10.56","0.002","15.8","0.003","90","","110.7","0.03","90","","5010.1","1.9","100","2","100","2","","","","","","","","6","C 1 2 1","C 2y","5","","Bis[μ-(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]bis{dimethanol[(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]calcium(II)} methanol hexasolvate","","- C90 H128 Ca2 N12 O26 S4 -","- C90 H128 Ca2 N12 O26 S4 -","- C180 H256 Ca4 N24 O52 S8 -","2","0.5","LF3028","Cong, Hengjiang","Crystal structure and bonding analysis of the first dinuclear calcium(II)‒proton-pump inhibitor (PPI) `butterfly molecule': a combined microcrystal synchrotron and DFT study","Acta Crystallographica Section C","2016","72","4","326","336","10.1107/S2053229616004216","","","0.79987","synchrotron","","0.0364","0.0358","","","0.0941","0.0948","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","182543","2020-10-21","18:00:00",""
"2020444","19.4354","0.0007","16.7556","0.0006","15.3266","0.0006","90","","119.483","0.0011","90","","4344.8","0.3","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2)","","- C28 H38 Cl4 N16 O2 S4 Zn -","- C28 H38 Cl4 N16 O2 S4 Zn -","- C112 H152 Cl16 N64 O8 S16 Zn4 -","4","0.5","CU3096","Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan","Supramolecular hydrogen-bonding patterns in the organic‒inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2)","Acta Crystallographica Section C","2016","72","4","337","340","10.1107/S2053229616004186","","","0.71073","MoKα","","0.0869","0.0457","","","0.0821","0.0946","","","","","","1.021","","","","has coordinates,has Fobs","182545","2020-10-21","18:00:00",""
"2020445","7.6227","0.0002","13.9464","0.0004","16.0161","0.0004","90","","101.644","0.0007","90","","1667.62","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3<i>E</i>)-8-Chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide","","- C12 H8 Cl I4 N O -","- C12 H8 Cl I4 N O -","- C48 H32 Cl4 I16 N4 O4 -","4","1","LG3186","Bartashevich, E. V.; Batalov, V. I.; Yushina, I. D.; Stash, A. I.; Chen, Y. S.","Nontypical iodine‒halogen bonds in the crystal structure of (3<i>E</i>)-8-chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide","Acta Crystallographica Section C","2016","72","4","341","345","10.1107/S2053229616003934","","","0.41328","synchrotron","","0.0213","0.0163","","","0.0336","0.035","","","","","","1.04","","","","has coordinates,has Fobs","182546","2020-10-21","18:00:00",""
"2020446","17.0839","0.0016","4.235","0.0003","16.2258","0.0018","90","","94.047","0.008","90","","1171.01","0.19","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6,11-Dimethyl-3,5,6,11-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-one","","- C14 H15 N3 O -","- C14 H15 N3 O -","- C56 H60 N12 O4 -","4","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","0.71073","MoKα","","0.1401","0.0611","","","0.1134","0.1409","","","","","","1.048","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020447","11.4233","0.0004","7.3707","0.0003","20.4624","0.0007","90","","93.561","0.002","90","","1719.56","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Butoxy-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-8-ol","","- C18 H23 N3 O2 -","- C18 H23 N3 O2 -","- C72 H92 N12 O8 -","4","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","1.54178","CuKα","","0.0926","0.0495","","","0.1078","0.125","","","","","","1.049","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020448","18.886","0.003","7.9898","0.0015","19.335","0.003","90","","90","","90","","2917.6","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","4-Dimethylamino-6,11-dimethyl-6,11-dihydro-5<i>H</i>-\ benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-8-ol","","- C16 H20 N4 O -","- C16 H20 N4 O -","- C128 H160 N32 O8 -","8","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","0.71073","MoKα","","0.0835","0.0543","","","0.1147","0.1246","","","","","","1.018","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020449","12.2994","0.0008","9.1501","0.0005","16.171","0.0009","90","","95.289","0.002","90","","1812.15","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-Benzyl-8-methoxy-6,11-dimethyl-6,11-dihydro-5<i>H</i>- benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-amine","","- C22 H24 N4 O -","- C22 H24 N4 O -","- C88 H96 N16 O4 -","4","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","0.71073","MoKα","","0.0764","0.0466","","","0.1029","0.1151","","","","","","1.042","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020450","7.7594","0.0004","8.5383","0.0006","13.4525","0.0008","90","","100.483","0.003","90","","876.38","0.09","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","","<i>N</i>-Benzyl-6-methyl-1,2,6,7-tetrahydropyrimido\ [5',4':6,7]azepino[3,2,1-<i>hi</i>]indol-8-amine","","- C22 H22 N4 -","- C22 H22 N4 -","- C44 H44 N8 -","2","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","1.54178","CuKα","","0.0312","0.0304","","","0.0776","0.0784","","","","","","1.094","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020451","15.083","0.003","27.563","0.004","8.8681","0.0013","90","","90","","90","","3686.8","1.1","120","2","120","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","","<i>N</i>-Benzyl-7-methyl-2,3,7,8-tetrahydro-1<i>H</i>-\ pyrimido[5',4':6,7]azepino[3,2,1-<i>ij</i>]quinolin-9-amine","","- C23 H24 N4 -","- C23 H24 N4 -","- C184 H192 N32 -","8","1","YF3101","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly","Acta Crystallographica Section C","2016","72","4","346","357","10.1107/S2053229616004654","","","0.71073","MoKα","","0.0651","0.0451","","","0.0951","0.1028","","","","","","1.048","","","","has coordinates,has Fobs","182537","2020-10-21","18:00:00",""
"2020452","11.898","0.002","28.663","0.006","8.343","0.002","90","","97.77","0.03","90","","2819.1","1","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[diaquabis(μ~4~-biphenyl-3,4',5-tricarboxylato-κ^4^<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^:<i>O</i>^4'^)tris[μ~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)dicopper(I)]","","- C66 H48 Cu4 N12 O14 -","- C66 H48 Cu4 N12 O14 -","- C132 H96 Cu8 N24 O28 -","2","0.5","WQ3109","Liu, Ya-Hui; Lu, Li-Ping; Zhu, Miao-Li; Su, Feng","A three-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer constructed from biphenyl-3,4',5-tricarboxylate and 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands","Acta Crystallographica Section C","2016","72","4","358","362","10.1107/S2053229616004824","","","0.72","synchrotron","","0.0443","0.0383","","","0.0988","0.1018","","","","","","1.071","","","","has coordinates,has Fobs","182539","2020-10-21","18:00:00",""
"2020464","16.864","0.004","11.067","0.002","22.764","0.004","90","","90","","90","","4248.5","1.5","296","2","296","2","","","","","","","","5","P c c a","-P 2a 2ac","54","","Poly[[(μ~2~-3,3'-dimethyl-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')bis(μ~4~-4,4'-oxydibenzoato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')dizinc] tetrahydrate]","","- C40 H36 N2 O14 Zn2 -","- C40 H27.128 N2 O10 Zn2 -","- C160 H108.512 N8 O40 Zn8 -","4","0.5","FP3027","Liang, Feng-Lan; Ma, De-Yun; Qin, Liang","A hydrostable and twofold interpenetrating three-dimensional zinc‒organic framework with rob topology based on 4,4'-oxydibenzoate and 3,3'-dimethyl-4,4'-bipyridine ligands","Acta Crystallographica Section C","2016","72","5","373","378","10.1107/S205322961600437X","","","0.71073","MoKα","","0.051","0.0449","","","0.1239","0.1281","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","183639","2020-10-21","18:00:00",""
"2020465","4.874","0.003","7.663","0.002","8.325","0.003","66.97","0.02","88.09","0.02","87.07","0.02","285.7","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","5-(Hydroxymethyl)uracil","","- C5 H6 N2 O3 -","- C5 H6 N2 O3 -","- C10 H12 N4 O6 -","2","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.0774","0.0554","","","0.1316","0.1452","","","","","","1.053","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020466","8.671","0.003","12.394","0.002","9.381","0.002","90","","90.17","0.02","90","","1008.2","0.4","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Carboxyuracil <i>N</i>,<i>N</i>-dimethylformamide monosolvate","","- C8 H11 N3 O5 -","- C8 H11 N3 O5 -","- C32 H44 N12 O20 -","4","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.1153","0.0642","","","0.1419","0.165","","","","","","0.996","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020467","6.9341","0.0009","6.9015","0.0005","20.919","0.003","90","","96.604","0.01","90","","994.5","0.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-Carboxyuracil dimethyl sulfoxide monosolvate","","- C7 H10 N2 O5 S -","- C7 H10 N2 O5 S -","- C28 H40 N8 O20 S4 -","4","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.7107","MoKα","","0.0666","0.0457","","","0.0997","0.1052","","","","","","1.055","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020468","11.7707","0.0019","6.1053","0.001","15.271","0.003","90","","90.858","0.013","90","","1097.3","0.3","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5-Carboxyuracil <i>N</i>,<i>N</i>-dimethylacetamide monosolvate","","- C9 H13 N3 O5 -","- C9 H13 N3 O5 -","- C36 H52 N12 O20 -","4","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.1033","0.0596","","","0.1313","0.1501","","","","","","0.994","","","","has coordinates,has disorder,has Fobs","183641","2020-10-21","18:00:00",""
"2020469","10.1742","0.001","11.4616","0.0012","9.9715","0.0011","90","","104.318","0.008","90","","1126.7","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethylformamide monosolvate","","- C8 H11 N3 O4 S -","- C8 H11 N3 O4 S -","- C32 H44 N12 O16 S4 -","4","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.049","0.0363","","","0.0885","0.0932","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","183641","2020-10-21","18:00:00",""
"2020470","7.0475","0.0009","8.9534","0.0012","9.2802","0.0013","115.79","0.01","95.753","0.011","95.791","0.01","517.72","0.13","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethyl sulfoxide monosolvate","","- C7 H10 N2 O4 S2 -","- C7 H10 N2 O4 S2 -","- C14 H20 N4 O8 S4 -","2","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.034","0.027","","","0.0675","0.07","","","","","","1.054","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020471","5.2819","0.0007","10.3542","0.0012","13.0071","0.0015","89.377","0.01","85.143","0.01","77.7","0.01","692.51","0.15","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid 1,4-dioxane sesquisolvate","","- C11 H16 N2 O6 S -","- C11 H16 N2 O6 S -","- C22 H32 N4 O12 S2 -","2","1","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.0431","0.0362","","","0.0975","0.1004","","","","","","1.037","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020472","11.409","0.003","15.552","0.003","7.369","0.002","90","","97.599","0.019","90","","1296","0.6","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid","","- C5 H4 N2 O3 S -","- C5 H4 N2 O3 S -","- C40 H32 N16 O24 S8 -","8","2","","Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael","Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues","Acta Crystallographica Section C","2016","72","5","379","388","10.1107/S2053229616004861","","","0.71073","MoKα","","0.1632","0.0772","","","0.1357","0.1641","","","","","","0.96","","","","has coordinates,has Fobs","183641","2020-10-21","18:00:00",""
"2020473","24.8049","0.001","10.7126","0.0005","12.1932","0.0004","90","","95.929","0.001","90","","3222.7","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(2<i>SR</i>,4<i>RS</i>)-6,8-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine","","- C22 H21 N O -","- C22 H21 N O -","- C176 H168 N8 O8 -","8","2","WQ3111","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.056","0.0467","","","0.1156","0.1216","","","","","","1.042","","","","has coordinates,has Fobs","183645","2020-10-21","18:00:00",""
"2020474","7.5541","0.0003","14.7914","0.0005","15.4049","0.0005","90","","90","","90","","1721.28","0.11","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2<i>SR</i>,4<i>RS</i>)-6,9-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine","","- C22 H21 N O -","- C22 H21 N O -","- C88 H84 N4 O4 -","4","1","","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.0769","0.0431","","","0.0954","0.1094","","","","","","1.029","","","","has coordinates,has Fobs","183645","2020-10-21","18:00:00",""
"2020475","7.2201","0.0002","7.8128","0.0003","14.7409","0.0005","90","","93.69","0.002","90","","829.8","0.05","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(2<i>SR</i>,4<i>RS</i>)-8,9-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine","","- C22 H21 N O -","- C22 H21 N O -","- C44 H42 N2 O2 -","2","1","","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.0355","0.0333","","","0.09","0.0919","","","","","","1.038","","","","has coordinates,has Fobs","183645","2020-10-21","18:00:00",""
"2020476","7.5932","0.0003","7.5859","0.0004","51.01","0.003","90","","90","","90","","2938.2","0.3","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro-1<i>H</i>-1-\ benzazepin-4-ol","","- C18 H18 F N O -","- C18 H18 F N O -","- C144 H144 F8 N8 O8 -","8","1","","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.0502","0.045","","","0.1049","0.1077","","","","","","1.087","","","","has coordinates,has Fobs","183645","2020-10-21","18:00:00",""
"2020477","25.119","0.002","25.119","0.002","11.2812","0.0012","90","","90","","120","","6164.4","1","298","2","298","2","","","","","","","","5","R -3 :H","-R 3","148","","7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-pent-1-enyl]-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol","","- C15 H20 F N O -","- C15 H20 F N O -","- C270 H360 F18 N18 O18 -","18","1","","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.0897","0.0663","","","0.1997","0.2288","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","183645","2020-10-21","18:00:00",""
"2020478","49.395","0.002","49.395","0.002","11.1802","0.0005","90","","90","","120","","23623.6","1.7","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-pent-1-enyl]-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol","","- C15 H20 F N O -","- C15 H20 F N O -","- C1080 H1440 F72 N72 O72 -","72","4","","Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo","Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity","Acta Crystallographica Section C","2016","72","5","363","372","10.1107/S2053229616004885","","","0.71073","MoKα","","0.0721","0.0459","","","0.109","0.1217","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","183645","2020-10-21","18:00:00",""
"2020479","9.9863","0.0004","10.3722","0.0005","15.7502","0.0007","91.755","0.004","99.029","0.005","95.042","0.003","1603.32","0.13","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[[aqua{4-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)phenyl]pyridine}cadmium(II)]-μ-5-hydroxybenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] monohydrate]","","- C36 H30 Cd N6 O7 -","- C36 H30 Cd N6 O7 -","- C72 H60 Cd2 N12 O14 -","2","1","FN3215","Zhang, Zhi-Liang; Liu, Jia-Cheng","A new one-dimensional cadmium(II) coordination polymer incorporating 4-[4-(1<i>H</i>-imidazol-1-yl)phenyl]pyridine and 5-hydroxybenzene-1,3-dicarboxylate ligands","Acta Crystallographica Section C","2016","72","5","389","392","10.1107/S2053229616004587","","","0.71073","MoKα","","0.033","0.0289","","","0.0689","0.0711","","","","","","1.048","","","","has coordinates,has Fobs","183638","2020-10-21","18:00:00",""
"2020480","13.0087","0.0012","7.2092","0.0006","17.0024","0.0016","90","","101.297","0.007","90","","1563.6","0.2","173","","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,4-dinitro-N-(2-(3,4-dimethoxy)phenylethyl)aniline","<i>N</i>-[2-(3,4-Dimethoxyphenyl)ethyl]-2,4-dinitroaniline","","- C16 H17 N3 O6 -","- C16 H17 N3 O6 -","- C64 H68 N12 O24 -","4","1","QS3054","Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J.","Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents","Acta Crystallographica Section C","2016","72","5","405","410","10.1107/S2053229616005763","","","0.71075","MoKα","","","0.0394","","","","0.1018","","","","","","1.035","","","","has coordinates,has Fobs","183634","2020-10-21","18:00:00",""
"2020481","21.26","0.003","5.7264","0.0006","14.2762","0.0016","90","","103.456","0.007","90","","1690.3","0.4","173","","173","","","","","","","","","5","C 1 2 1","C 2y","5","(4-methylsulfonyl-2-nitrophenyl)-N-L-phenylalanine","<i>N</i>-(4-Methylsulfonyl-2-nitrophenyl)-<i>L</i>-phenylalanine","","- C16 H16 N2 O6 S -","- C16 H16 N2 O6 S -","- C64 H64 N8 O24 S4 -","4","1","QS3054","Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J.","Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents","Acta Crystallographica Section C","2016","72","5","405","410","10.1107/S2053229616005763","","","0.71075","MoKα","","0.0476","0.0385","","","0.088","0.0923","","","","","","1.028","","","","has coordinates,has Fobs","183634","2020-10-21","18:00:00",""
"2020482","6.9028","0.0006","11.0334","0.001","24.451","0.002","90","","90","","90","","1862.2","0.3","100","","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","17α-Methyl-10β,17β-dihydroxyestr-4-en-3-one dihydrate","","- C19 H32 O5 -","- C19 H32 O5 -","- C76 H128 O20 -","4","1","FP3028","Faroque, Muhammad Umer; Yousuf, Sammer; Zafar, Salman; Choudhary, M. Iqbal; Ahmed, Maqsood","Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone","Acta Crystallographica Section C","2016","72","5","398","404","10.1107/S2053229616005441","","","0.71073","MoKα","","0.0478","0.0478","","","0.1161","0.1161","","","","","","0.949","","","","has coordinates,has Fobs","183635","2020-10-21","18:00:00",""
"2020483","11.7012","0.0007","16.2076","0.001","35.285","0.002","90","","90","","90","","6691.7","0.7","298","2","298","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","[2,6-Bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)","","- C29 H41 Cl N2 Ni O8 P2 -","- C29 H41 Cl N2 Ni O8 P2 -","- C232 H328 Cl8 N16 Ni8 O64 P16 -","8","1","","García-Eleno, Marco A.; Quezada-Miriel, Magdalena; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David","A comparative study of the packing of two polymorphs of the nickel(II) pincer complex [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)","Acta Crystallographica Section C","2016","72","5","393","397","10.1107/S2053229616005143","","","0.71073","MoKα","","0.0863","0.0569","","","0.1062","0.1156","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","183643","2020-10-21","18:00:00",""
"2020484","10.9248","0.0009","21.5339","0.0018","15.071","0.0012","90","","101.851","0.001","90","","3469.9","0.5","298","2","298","2","","","","","","","","7","C 1 c 1","C -2yc","9","","[2,6-Bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)","","- C29 H41 Cl N2 Ni O8 P2 -","- C29 H41 Cl N2 Ni O8 P2 -","- C116 H164 Cl4 N8 Ni4 O32 P8 -","4","1","","García-Eleno, Marco A.; Quezada-Miriel, Magdalena; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David","A comparative study of the packing of two polymorphs of the nickel(II) pincer complex [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)","Acta Crystallographica Section C","2016","72","5","393","397","10.1107/S2053229616005143","","","0.71073","MoKα","","0.0505","0.0417","","","0.086","0.0899","","","","","","0.98","","","","has coordinates,has Fobs","183643","2020-10-21","18:00:00",""
"2020485","8.4228","0.0001","7.9082","0.0001","16.2102","0.0003","90","","97.152","0.002","90","","1071.35","0.03","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-(2-Methoxyphenyl)-4-thiazoline-2-thione","","- C10 H9 N O S2 -","- C10 H9 N O S2 -","- C40 H36 N4 O4 S8 -","4","1","","Balti, Monaem; Norberg, Bernadette; Efrit, Mohamed Lotfi; Lanners, Steve; Wouters, Johan","Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab initio</i> investigation","Acta Crystallographica Section C","2016","72","5","421","425","10.1107/S2053229616006069","","","1.54184","CuKα","","0.03","0.0277","","","0.0738","0.0751","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","183636","2020-10-21","18:00:00",""
"2020486","4.7187","0.0003","12.0438","0.0007","17.8972","0.0011","90","","93.752","0.006","90","","1014.94","0.11","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-(4-Methoxyphenyl)-4-thiazoline-2-thione","","- C10 H9 N O S2 -","- C10 H9 N O S2 -","- C40 H36 N4 O4 S8 -","4","1","","Balti, Monaem; Norberg, Bernadette; Efrit, Mohamed Lotfi; Lanners, Steve; Wouters, Johan","Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab initio</i> investigation","Acta Crystallographica Section C","2016","72","5","421","425","10.1107/S2053229616006069","","","0.71073","MoKα","","0.0428","0.0337","","","0.0796","0.0843","","","","","","1.062","","","","has coordinates,has Fobs","183636","2020-10-21","18:00:00",""
"2020487","18.474","0.0012","25.4633","0.0018","19.3663","0.0013","90","","100.036","0.002","90","","8970.7","1.1","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","(PPh4)[V2(PS3'')2(mu-OMe)3]","Tetraphenylphosphonium tri-μ-methanolato-κ^6^<i>O</i>:<i>O</i>-bis({tris[2-sulfanidyl-3-(trimethylsilyl)phenyl]phosphane-κ^4^<i>P</i>,<i>S</i>,<i>S</i>',<i>S</i>''}vanadium(IV)) methanol disolvate","","- C83 H109 O5 P3 S6 Si6 V2 -","- C83 H101 O5 P3 S6 Si6 V2 -","- C332 H404 O20 P12 S24 Si24 V8 -","4","0.5","YO3020","Wu, Hong-Ming; Chang, Ya-Ho; Su, Chia-Lin; Lee, Gene-Hsiang; Hsu, Hua-Fen","A non-oxo methanolate-bridged divanadium(IV) complex with tris(2-sulfanidylphenyl)phosphane ligands: synthesis, structural characterization and magnetic investigation","Acta Crystallographica Section C","2016","72","5","416","420","10.1107/S2053229616005222","","","0.71073","MoKα","","0.1369","0.0877","","","0.1712","0.1912","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","183637","2020-10-21","18:00:00",""
"2020488","8.1048","0.0004","10.3928","0.0006","11.574","0.0006","100.957","0.005","96.178","0.004","99.694","0.005","933.59","0.09","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","<i>catena</i>-Poly[bis[4-bromo-2-({[2-(pyrrolidin-1-yl)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]di-μ~3~-chlorido-di-μ~2~-chlorido-bis(methanol-κ<i>O</i>)tricadmium(II)]","","- C28 H40 Br2 Cd3 Cl4 N4 O4 -","- C28 H40 Br2 Cd3 Cl4 N4 O4 -","- C28 H40 Br2 Cd3 Cl4 N4 O4 -","1","0.5","LF3032","Yahsi, Yasemin; Ozbek, Hatice; Aygun, Muhittin; Kara, Hulya","Crystal structure and photoluminescence properties of a new Cd^II^ coordination polymer <i>catena</i>-poly[bis[4-bromo-2-({[2-(pyrrolidin-1-yl)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]di-μ~3~-chlorido-di-μ~2~-chlorido-bis(methanol-κ<i>O</i>)tricadmium(II)]","Acta Crystallographica Section C","2016","72","5","426","431","10.1107/S2053229616005180","","","0.71073","MoKα","","0.051","0.0368","","","0.0758","0.0822","","","","","","1.0343","","","","has coordinates,has Fobs","183644","2020-10-21","18:00:00",""
"2020489","6.667","0.003","12.16","0.004","12.911","0.004","72.3","0.03","81.03","0.03","85.57","0.03","984.5","0.7","99.98","0.13","99.98","0.13","","","","","","","","6","P -1","-P 1","2","","2-Aminopyridinium hexaaquaaluminium(III) bis(sulfate) tetrahydrate","","- C5 H27 Al N2 O18 S2 -","- C5 H27 Al N2 O18 S2 -","- C10 H54 Al2 N4 O36 S4 -","2","1","WQ3112","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium","Acta Crystallographica Section C","2016","72","5","432","441","10.1107/S2053229616006458","","","0.71073","MoKα","","0.0522","0.036","","","0.0836","0.0928","","","","","","1.022","","","","has coordinates,has Fobs","183642","2020-10-21","18:00:00",""
"2020490","6.64","0.003","11.71","0.004","14.294","0.004","67.97","0.03","81.57","0.03","85.39","0.03","1018.8","0.7","100","0.15","100","0.15","","","","","","","","6","P -1","-P 1","2","","Bis(2-aminopyridinium) tris[hexaaquacobalt(II)] tetrakis(sulfate) dihydrate","","- C10 H54 Co3 N4 O36 S4 -","- C10 H54 Co3 N4 O36 S4 -","- C10 H54 Co3 N4 O36 S4 -","1","0.5","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium","Acta Crystallographica Section C","2016","72","5","432","441","10.1107/S2053229616006458","","","0.71073","MoKα","","0.0428","0.0314","","","0.0632","0.0686","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","183642","2020-10-21","18:00:00",""
"2020491","6.682","0.003","11.807","0.004","14.309","0.004","68.23","0.03","82.13","0.03","84.76","0.03","1037.5","0.7","100","0.13","100","0.13","","","","","","","","6","P -1","-P 1","2","","Bis(2-aminopyridinium) tris[hexaaquamagnesium(II)] tetrakis(sulfate) dihydrate","","- C10 H54 Mg3 N4 O36 S4 -","- C10 H54 Mg3 N4 O36 S4 -","- C10 H54 Mg3 N4 O36 S4 -","1","0.5","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium","Acta Crystallographica Section C","2016","72","5","432","441","10.1107/S2053229616006458","","","0.71073","MoKα","","0.0574","0.04","","","0.0811","0.0894","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","183642","2020-10-21","18:00:00",""
"2020492","6.97","0.003","7.913","0.003","11.391","0.004","72.31","0.03","89.57","0.03","64.2","0.03","533.2","0.4","99.99","0.17","99.99","0.17","","","","","","","","6","P -1","-P 1","2","","Bis(2-aminopyridinium) hexaaquanickel(II) bis(sulfate)","","- C10 H26 N4 Ni O14 S2 -","- C10 H26 N4 Ni O14 S2 -","- C10 H26 N4 Ni O14 S2 -","1","0.5","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium","Acta Crystallographica Section C","2016","72","5","432","441","10.1107/S2053229616006458","","","0.71073","MoKα","","0.033","0.026","","","0.0571","0.0596","","","","","","1.068","","","","has coordinates,has Fobs","183642","2020-10-21","18:00:00",""
"2020493","6.977","0.003","7.929","0.003","11.441","0.004","72.25","0.03","89.53","0.03","64.45","0.03","538.2","0.4","100","0.15","100","0.15","","","","","","","","6","P -1","-P 1","2","","Bis(2-aminopyridinium) hexaaquazinc(II) bis(sulfate)","","- C10 H26 N4 O14 S2 Zn -","- C10 H26 N4 O14 S2 Zn -","- C10 H26 N4 O14 S2 Zn -","1","0.5","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium","Acta Crystallographica Section C","2016","72","5","432","441","10.1107/S2053229616006458","","","0.71073","MoKα","","0.0515","0.037","","","0.0717","0.0783","","","","","","1.079","","","","has coordinates,has Fobs","183642","2020-10-21","18:00:00",""
"2020494","9.71","0.009","10.891","0.012","15.546","0.016","77.129","0.015","74.474","0.015","65.034","0.015","1425","3","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","Bis(μ-4,4'-oxydibenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>'':<i>O</i>,<i>O</i>'-bis[(4'-phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')cobalt(II)]","","- C70 H46 Co2 N6 O10 -","- C70 H46 Co2 N6 O10 -","- C70 H46 Co2 N6 O10 -","1","0.5","EG3201","Liu, Runqiang; Zhao, Ning; Liu, Ping; An, Caixia; Lian, Zhaoxun","Enhanced third-order nonlinear optical properties determined in thin films using the Z-scan technique: bis(μ-4,4'-oxydibenzoato)bis[(4'-phenyl-2,2':6',2''-terpyridine)cobalt(II)]","Acta Crystallographica Section C","2016","72","5","451","455","10.1107/S2053229616006677","","","0.71073","MoKα","","0.0531","0.0422","","","0.1148","0.1208","","","","","","1.091","","","","has coordinates,has Fobs","183640","2020-10-21","18:00:00",""
"2020495","10.3553","0.0008","10.5983","0.001","12.4594","0.0008","114.574","0.006","104.4","0.006","99.442","0.005","1147.61","0.18","298","1","298","1","","","","","","","","6","P -1","-P 1","2","","Bis[(pentafluorophenyl)diphenylphosphane-κ<i>P</i>]bis(2,3,5,6-tetrafluorophenylthiolato-κ<i>S</i>)platinum(II)","","- C48 H22 F18 P2 Pt S2 -","- C48 H22 F18 P2 Pt S2 -","- C48 H22 F18 P2 Pt S2 -","1","0.5","LY3024","Bernès, Sylvain; Meléndez, Francisco J.; Torrens, Hugo","<i>Cis</i>‒<i>trans</i> isomerism in a square-planar platinum(II) complex bearing bulky fluorinated phosphane ligands","Acta Crystallographica Section C","2016","72","4","268","273","10.1107/S2053229616003132","","","0.71073","MoKα","","0.0217","0.0217","","","0.0566","0.0566","","","","","","1.074","","","","has coordinates,has Fobs","182534","2020-10-21","18:00:00",""
"2020496","20.348","0.003","19.511","0.002","22.6059","0.0018","90","","90","","90","","8974.8","1.8","298","1","298","1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Bis[(pentafluorophenyl)diphenylphosphane-κ<i>P</i>]bis(2,3,5,6-tetrafluorophenylthiolato-κ<i>S</i>)platinum(II)","","- C48 H22 F18 P2 Pt S2 -","- C48 H22 F18 P2 Pt S2 -","- C384 H176 F144 P16 Pt8 S16 -","8","1","LY3024","Bernès, Sylvain; Meléndez, Francisco J.; Torrens, Hugo","<i>Cis</i>‒<i>trans</i> isomerism in a square-planar platinum(II) complex bearing bulky fluorinated phosphane ligands","Acta Crystallographica Section C","2016","72","4","268","273","10.1107/S2053229616003132","","","0.71073","MoKα","","0.1028","0.0552","","","0.1278","0.1545","","","","","","1.014","","","","has coordinates,has Fobs","182534","2020-10-21","18:00:00",""
"2020497","9.2372","0.0015","9.7244","0.0016","14.511","0.002","79.099","0.002","83.298","0.002","75.012","0.002","1233.2","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[aqua(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')bis(μ~3~-2,2-dimethylbutanedioato)-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^;κ^5^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^-dizinc(II)] dihydrate]","","- C22 H30 N2 O11 Zn2 -","- C22 H30 N2 O11 Zn2 -","- C44 H60 N4 O22 Zn4 -","2","1","YF3098","Liu, Yang; Feng, Yong-Lan; Fu, Wei-Wei","A two-dimensional zinc(II) coordination polymer based on mixed dimethyl succinate and bipyridine ligands: synthesis, structure, thermostability and luminescence properties","Acta Crystallographica Section C","2016","72","4","308","312","10.1107/S2053229616003211","","","0.71073","MoKα","","0.0406","0.0322","","","0.0795","0.0835","","","","","","1.083","","","","has coordinates,has Fobs","182535","2020-10-21","18:00:00",""
"2020498","36.5539","0.0017","6.0781","0.0002","16.5167","0.0007","90","","102.228","0.004","90","","3586.4","0.3","295","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tetramethylammonium 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoate","","- C17 H20 N4 O5 -","- C17 H20 N4 O5 -","- C136 H160 N32 O40 -","8","1","LG3183","Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.","Carboxylate‒phenolate tautomerism in 5-[(nitrophenyl)diazenyl]salicylate anions","Acta Crystallographica Section C","2016","72","4","274","279","10.1107/S2053229616003193","","","0.71073","MoKα","","0.0702","0.0337","","","0.0776","0.0889","","","","","","0.937","","","","has coordinates,has Fobs","182536","2020-10-21","18:00:00",""
"2020499","13.4305","0.0007","6.782","0.0004","19.4498","0.0011","90","","92.935","0.004","90","","1769.27","0.17","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Tetramethylammonium 2-hydroxy-5-[(<i>E</i>)-(2-nitrophenyl)diazenyl]benzoate","","- C17 H20 N4 O5 -","- C17 H20 N4 O5 -","- C68 H80 N16 O20 -","4","1","LG3183","Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.","Carboxylate‒phenolate tautomerism in 5-[(nitrophenyl)diazenyl]salicylate anions","Acta Crystallographica Section C","2016","72","4","274","279","10.1107/S2053229616003193","","","0.71073","MoKα","","0.1018","0.046","","","0.0772","0.0903","","","","","","1.02","","","","has coordinates,has Fobs","182536","2020-10-21","18:00:00",""
"2020501","5.2513","0.0002","13.9534","0.0006","16.0336","0.0007","101.766","0.0005","93.23","0.0005","99.0746","0.0005","1130.99","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1,1'-Methylenebis(3-butylimidazolium) diiodide acetonitrile monosolvate","","- C17 H29 I2 N5 -","- C17 H29 I2 N5 -","- C34 H58 I4 N10 -","2","1","EG3202","Cebollada, Andrea; Vellé, Alba; Sanz Miguel, Pablo J.","Hirshfeld and DFT analysis of the N-heterocyclic carbene proligand methylenebis(N-butylimidazolium) as the acetonitrile-solvated diiodide salt","Acta Crystallographica Section C Structural Chemistry","2016","72","6","","","10.1107/S2053229616006781","","","0.71073","MoKα","","0.0215","0.0188","","","0.0455","0.0468","","","","","","1.069","","","","has coordinates,has Fobs","182688","2020-10-21","18:00:00",""
"2020502","7.715","0.002","10.598","0.003","35.481","0.009","90","","90","","90","","2901.1","1.3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Adenosine 3':5'-cyclic phosphate dihydrate","Adenosine 3':5'-cyclic phosphate dihydrate","","- C10 H16 N5 O8 P -","- C10 H16 N5 O8 P -","- C80 H128 N40 O64 P8 -","8","2","","Ślepokura, Katarzyna Anna","Purine 3':5'-cyclic nucleotides with the nucleobase in a <i>syn</i> orientation: cAMP, cGMP and cIMP","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616006999","","","0.71073","MoKα","","0.0721","0.0464","","","0.083","0.0901","","","","","","1.008","","","","has coordinates,has Fobs","182819","2020-10-21","18:00:00",""
"2020503","7.786","0.002","10.638","0.003","29.887","0.008","90","","90","","90","","2475.5","1.2","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Adenosine 3':5'-cyclic phosphate 0.3-hydrate","Adenosine 3':5'-cyclic phosphate 0.3-hydrate","","- C10 H12.6 N5 O6.3 P -","- C10 H12.63 N5 O6.315 P -","- C80 H101.04 N40 O50.52 P8 -","8","2","","Ślepokura, Katarzyna Anna","Purine 3':5'-cyclic nucleotides with the nucleobase in a <i>syn</i> orientation: cAMP, cGMP and cIMP","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616006999","","","1.5418","CuKα","","0.0578","0.0515","","","0.1297","0.1343","","","","","","1.047","","","","has coordinates,has Fobs","182819","2020-10-21","18:00:00",""
"2020504","6.691","0.002","13.555","0.003","19.863","0.004","90","","90","","90","","1801.5","0.8","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Guanosine 3':5'-cyclic phosphate pentahydrate","Guanosine 3':5'-cyclic phosphate pentahydrate","","- C10 H22 N5 O12 P -","- C10 H12 N5 O12 P -","- C40 H48 N20 O48 P4 -","4","1","","Ślepokura, Katarzyna Anna","Purine 3':5'-cyclic nucleotides with the nucleobase in a <i>syn</i> orientation: cAMP, cGMP and cIMP","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616006999","","","0.71073","MoKα","","0.077","0.0622","","","0.1371","0.146","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","182819","2020-10-21","18:00:00",""
"2020505","7.206","0.002","12.669","0.003","18.754","0.003","90","","90","","90","","1712.1","0.7","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","Guanosine 3':5'-cyclic phosphate sodium salt tetrahydrate","Guanosine 3':5'-cyclic phosphate sodium salt tetrahydrate","","- C10 H19 N5 Na O11 P -","- C10 H19 N5 Na O11 P -","- C40 H76 N20 Na4 O44 P4 -","4","1","","Ślepokura, Katarzyna Anna","Purine 3':5'-cyclic nucleotides with the nucleobase in a <i>syn</i> orientation: cAMP, cGMP and cIMP","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616006999","","","0.71073","MoKα","","0.0309","0.0284","","","0.0735","0.075","","","","","","1.103","","","","has coordinates,has disorder,has Fobs","182819","2020-10-21","18:00:00",""
"2020506","6.652","0.002","14.726","0.003","17.208","0.004","90","","90","","90","","1685.7","0.7","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","Inosine 3':5'-cyclic phosphate sodium salt tetrahydrate","Inosine 3':5'-cyclic phosphate sodium salt tetrahydrate","","- C10 H18 N4 Na O11 P -","- C10 H18 N4 Na O11 P -","- C40 H72 N16 Na4 O44 P4 -","4","1","","Ślepokura, Katarzyna Anna","Purine 3':5'-cyclic nucleotides with the nucleobase in a <i>syn</i> orientation: cAMP, cGMP and cIMP","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616006999","","","0.71073","MoKα","","0.0598","0.0485","","","0.0973","0.1028","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","182819","2020-10-21","18:00:00",""
"2020507","6.613","0.002","7.018","0.003","7.078","0.003","97.374","0.01","104.521","0.009","92.038","0.01","314.6","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-5,6-dimethylpyrimidin-4(1<i>H</i>)-one","","- C6 H9 N3 O -","- C6 H9 N3 O -","- C12 H18 N6 O2 -","2","1","SK3624","Hall, Victoria M.; Bertke, Jeffery A.; Swift, Jennifer A.","Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007403","","","0.71073","MoKα","","0.1033","0.0738","","","0.2119","0.2277","","","","","","1.064","","","","has coordinates,has Fobs","182820","2020-10-21","18:00:00",""
"2020508","7.188","0.0007","28.047","0.003","13.3265","0.0015","90","","101.414","0.003","90","","2633.5","0.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-5,6-dimethylpyrimidin-4(1<i>H</i>)-one‒2-amino-5,6-dimethylpyrimidin-4(3<i>H</i>)-one (1/1)","","- C6 H9 N3 O -","- C6 H9 N3 O -","- C96 H144 N48 O16 -","16","4","SK3624","Hall, Victoria M.; Bertke, Jeffery A.; Swift, Jennifer A.","Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007403","","","0.71073","MoKα","","0.1087","0.0615","","","0.1151","0.1303","","","","","","1.057","","","","has coordinates,has Fobs","182820","2020-10-21","18:00:00",""
"2020514","8.5502","0.0017","9.2713","0.0019","15.363","0.003","88.48","0.03","83.73","0.03","76.65","0.03","1177.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[cadmium(II)-bis[μ-benzene-1,2-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^,<i>O</i>^2'^]-cadmium(II)-bis{μ-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole}-κ^2^<i>N</i>^2^:<i>N</i>^3^;κ^2^<i>N</i>^3^:<i>N</i>^2^] dimethylformamide disolvate]","","- C22 H21 Cd N5 O5 -","- C22 H21 Cd N5 O5 -","- C44 H42 Cd2 N10 O10 -","2","1","","Huang, Qiu-Ying; Lin, Xiao-Yi; Meng, Xiang-Ru","A new one-dimensional Cd^II^ coordination polymer with a two-dimensional layered structure incorporating 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,2-dicarboxylate ligands","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007658","","","0.71073","MoKα","","0.0724","0.0581","","","0.1293","0.14","","","","","","1.074","","","","has coordinates,has Fobs","182945","2020-10-21","18:00:00",""
"2020515","23.908","0.005","7.4853","0.0015","15.363","0.003","90","","91.89","0.03","90","","2747.8","1","153","2","153","2","","","","","","","","3","C 1 2 1","C 2y","5","","(20<i>R</i>,24<i>S</i>)-20-24-Epoxydammarane-3β,12β,25-triol","","- C30 H52 O4 -","- C30 H52 O4 -","- C120 H208 O16 -","4","1","LF3031","Xu, Yang-Rong; Yang, Jing-Jing; Liu, Juan; Hou, Gui-Ge; Meng, Qing-Guo","Synthesis and crystal structures of C24-epimeric 20(<i>R</i>)-ocotillol-type saponins","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007270","","","0.71073","MoKα","","0.0477","0.0445","","","0.1057","0.1101","","","","","","1.104","","","","has coordinates","182994","2020-10-21","18:00:00",""
"2020516","6.8503","0.0006","29.1839","0.0018","14.8014","0.0009","90","","102.7","0.01","90","","2886.7","0.4","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(20<i>R</i>,24<i>R</i>)-20,24-Epoxydammarane-3β,12β,25-triol monohydrate","","- C30 H54 O5 -","- C30 H54 O5 -","- C120 H216 O20 -","4","2","LF3031","Xu, Yang-Rong; Yang, Jing-Jing; Liu, Juan; Hou, Gui-Ge; Meng, Qing-Guo","Synthesis and crystal structures of C24-epimeric 20(<i>R</i>)-ocotillol-type saponins","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007270","","","1.54178","CuKα","","0.1437","0.0925","","","0.2275","0.2772","","","","","","0.974","","","","has coordinates","182994","2020-10-21","18:00:00",""
"2020517","8.909","0.002","13.332","0.003","14.92","0.003","93.598","0.004","99.037","0.005","104.678","0.004","1683.2","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pent-1-en-3-ol]cobalt(II)","","- C60 H72 Cl6 Co N12 O4 -","- C60 H72 Cl6 Co N12 O4 -","- C60 H72 Cl6 Co N12 O4 -","1","0.5","OV3075","Zhang, Yao; Li, Jie; Ren, Guoyu; Qin, Baofu; Ma, Haixia","Synthesis, crystal structure and antifungal activity of a divalent cobalt(II) complex with uniconazole","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007750","","","0.71073","MoKα","","0.1248","0.0579","","","0.1154","0.1455","","","","","","0.953","","","","has coordinates,has Fobs","182995","2020-10-21","18:00:00",""
"2020518","11.2504","0.0011","11.7298","0.0011","12.6588","0.0013","71.518","0.004","71.087","0.003","65.76","0.003","1407.9","0.2","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","Dichlorido(dimethylformamide-κ<i>O</i>){5,6-dimethyl-2-(pyridin-2-yl-κ<i>N</i>)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}zinc(II) dimethylformamide monosolvate","","- C26 H32 Cl2 N6 O2 Zn -","- C26 H32 Cl2 N6 O2 Zn -","- C52 H64 Cl4 N12 O4 Zn2 -","2","1","UK3125","DeStefano, Matthew R.; Geiger, David K.","Structural and spectroscopic characterization of two new blue luminescent pyridylbenzimidazole zinc(II) complexes","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007798","","","0.71073","MoKa","","0.0522","0.0398","","","0.0992","0.1066","","","","","","1.045","","","","has coordinates,has Fobs","182996","2020-10-21","18:00:00",""
"2020519","16.0866","0.0017","8.715","0.0008","18.745","0.002","90","","94.193","0.004","90","","2620.9","0.5","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(acetato-κ^2^<i>O</i>,<i>O</i>'){5,6-dimethyl-2-(pyridin-2-yl-κ<i>N</i>)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}zinc(II) ethanol monosolvate","","- C26 H30 N4 O5 Zn -","- C26 H30 N4 O5 Zn -","- C104 H120 N16 O20 Zn4 -","4","1","UK3125","DeStefano, Matthew R.; Geiger, David K.","Structural and spectroscopic characterization of two new blue luminescent pyridylbenzimidazole zinc(II) complexes","Acta Crystallographica Section C","2016","72","6","","","10.1107/S2053229616007798","","","0.71073","MoKa","","0.0542","0.036","","","0.0823","0.0904","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","182996","2020-10-21","18:00:00",""
"2020521","13.9227","0.0001","12.35","0.0001","19.7966","0.0001","90","","105.987","0.001","90","","3272.28","0.04","123","2","123","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Carbonyl(cyanotrihydridoborato-κ<i>N</i>)bis(triphenylphosphine-κ<i>P</i>)rhodium(I)","","- C38 H33 B N O P2 Rh -","- C38 H33 B N O P2 Rh -","- C152 H132 B4 N4 O4 P8 Rh4 -","4","1","LY3032","Galding, M. R.; Virovets, A. V.; Kazakov, I. V.; Scheer, M.; Smirnov, S. N.; Timoshkin, A. Y.","Diminished electron density in the Vaska-type rhodium(I) complex <i>trans</i>-[Rh(NCBH~3~)(CO)(PPh~3~)~2~]","Acta Crystallographica Section C","2016","72","7","514","517","10.1107/S2053229616008536","","","1.54178","CuKα","","0.0222","0.0207","","","0.0553","0.0559","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","185010","2020-10-21","18:00:00",""
"2020522","6.2155","0.0002","8.7681","0.0003","8.9686","0.0003","90","","106.14","0.003","90","","469.51","0.03","121","1","121","","","","","","","","","4","P 1 21 1","P 2yb","4","","2-Isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one","","- C11 H13 N O -","- C11 H13 N O -","- C22 H26 N2 O2 -","2","1","LG3188","Donkeng Dazie, Joel; Liška, Alan; Ludvík, Jiří; Fábry, Jan; Dušek, Michal","A study of the planarity of the pyrrolone fragment in 2-isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one","Acta Crystallographica Section C","2016","72","7","518","524","10.1107/S2053229616008767","","","1.54184","CuKα","","0.0256","0.0252","","","0.0675","0.0678","","","","","","2.16","","","","has coordinates,has Fobs","185017","2020-10-21","18:00:00",""
"2020525","18.5958","0.0011","16.6608","0.001","14.2394","0.0009","90","","93.692","0.002","90","","4402.5","0.5","150","2","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[copper(II)-di-μ-chlorido-copper(II)-{μ-1-ethyl-<i>N</i>'-[(1<i>H</i>-imidazol-3-yl)methylidene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazidato}-[dimethanolcopper(II)]-{μ-1-ethyl-<i>N</i>'-[(1<i>H</i>-imidazol-3-yl)methylidene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazidato}] dichloride methanol tetrasolvate]","","- C18 H23 Cl2 Cu1.5 N6 O4 -","- C36 H46 Cl4 Cu3 N12 O8 -","- C144 H184 Cl16 Cu12 N48 O32 -","4","0.5","FA3386","Bergamini, F. R. G.; Ribeiro, M. A.; Miranda, P. C. M. L.; Formiga, A. L. B.; Corbi, P. P.","A novel binuclear copper complex incorporating a nalidixic acid derivative displaying a one-dimensional coordination polymeric structure","Acta Crystallographica Section C","2016","72","7","544","548","10.1107/S2053229616008913","","","0.71073","MoKα","","0.0343","0.0274","","","0.0703","0.0739","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","185009","2020-10-21","18:00:00",""
"2020526","21.612","0.004","10.421","0.002","19.246","0.004","90","","116.85","0.03","90","","3867.3","1.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[bis(μ~2~-benzene-1,4-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^;κ^2^<i>O</i>^1^:<i>O</i>^4^-bis{μ~2~-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl-κ<i>N</i>^4^]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}dizinc(II)] triihydrate]","","- C18 H16 N5 O5.5 Zn -","- C18 H16 N5 O5.5 Zn -","- C144 H128 N40 O44 Zn8 -","8","1","","Jian, Shou-Jun; Han, Qian-Qian; Yang, Huai-Xia; Meng, Xiang-Ru","A new three-dimensional zinc(II) coordination polymer involving 2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,4-dicarboxylate ligands","Acta Crystallographica Section C","2016","72","7","530","535","10.1107/S2053229616008779","","","0.71073","MoKα","","0.0465","0.0412","","","0.099","0.1026","","","","","","1.096","","","","has coordinates,has disorder,has Fobs","185012","2020-10-21","18:00:00",""
"2020527","8.3754","0.0007","12.6354","0.001","13.6686","0.0011","112.213","0.003","101.395","0.003","95.781","0.003","1287.99","0.19","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","Bis[μ~2~-<i>N</i>'-(2-oxidobenzylidene)benzohydrazidato-κ^4^<i>O</i>:<i>O</i>,<i>N</i>',<i>O</i>']dilead(II)","","- C28 H20 N4 O4 Pb2 -","- C28 H20 N4 O4 Pb2 -","- C56 H40 N8 O8 Pb4 -","2","1","LG3189","Schwade, Vânia Denise; Faoro, Eliandro; Schulz Lang, Ernesto","Intermolecular Pb···N interactions in lead(II) dimers producing a supramolecular two-dimensional metal‒organic compound: bis[μ~2~-<i>N</i>'-(2-oxidobenzylidene)benzohydrazidato-κ^4^<i>O</i>:<i>O</i>,<i>N</i>',<i>O</i>']dilead(II)","Acta Crystallographica Section C","2016","72","7","525","529","10.1107/S2053229616008755","","","0.71073","MoKα","","0.0251","0.0177","","","0.0354","0.037","","","","","","1.068","","","","has coordinates,has Fobs","185014","2020-10-21","18:00:00",""
"2020528","9.489","0.0015","9.8774","0.0015","15.079","0.002","71.429","0.004","75.65","0.004","89.369","0.004","1294.4","0.3","103","2","103","2","","","","","","","","5","P 1","P 1","1","<i>L</i>-2-Aminobutyric acid‒<i>D</i>-methionine (1/1) <i>L</i>-Abu:<i>D</i>-Met","(<i>S</i>)-2-Aminobutanoic acid‒(<i>R</i>)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)","","- C9 H20 N2 O4 S4 -","- C9 H20 N2 O4 S -","- C36 H80 N8 O16 S4 -","4","4","SK3626","Görbitz, Carl Henrik; Wragg, David S.; Bakke, Ingrid Marie Bergh; Fleischer, Christian; Grønnevik, Gaute; Mykland, Maria; Park, Yoomin; Trovik, Kristian Wiedicke; Serigstad, Halvard; Sundsli, Bård Edgar Vestheim","A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate <small>L</small>-2-aminobutyric acid‒<small>D</small>-methionine (1/1)","Acta Crystallographica Section C","2016","72","7","536","543","10.1107/S2053229616008858","","","0.71073","MoKα","","0.0954","0.0716","","","0.1661","0.1861","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","185020","2020-10-21","18:00:00",""
"2020529","29.1721","0.0018","4.7784","0.0003","9.8551","0.0006","90","","103.145","0.002","90","","1337.77","0.14","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","<i>L</i>-2-Aminobutyric acid:<i>D</i>-methionine <i>L</i>-Abu:<i>D</i>-Met","(<i>S</i>)-2-aminobutanoic acid‒(<i>R</i>)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)","","- C9 H20 N2 O4 S -","- C8.992 H19.984 N2 O4 S0.998 -","- C35.968 H79.936 N8 O16 S3.992 -","4","1","SK3626","Görbitz, Carl Henrik; Wragg, David S.; Bakke, Ingrid Marie Bergh; Fleischer, Christian; Grønnevik, Gaute; Mykland, Maria; Park, Yoomin; Trovik, Kristian Wiedicke; Serigstad, Halvard; Sundsli, Bård Edgar Vestheim","A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate <small>L</small>-2-aminobutyric acid‒<small>D</small>-methionine (1/1)","Acta Crystallographica Section C","2016","72","7","536","543","10.1107/S2053229616008858","","","0.71073","MoKα","","0.0796","0.0431","","","0.1055","0.1229","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","185020","2020-10-21","18:00:00",""
"2020530","5.4764","0.0003","15.9117","0.0008","18.3228","0.001","90","","90","","90","","1596.63","0.15","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>N</i>-Benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ6,1-benzothiazine-3-carboxamide","","- C17 H16 N2 O4 S -","- C17 H16 N2 O4 S -","- C68 H64 N8 O16 S4 -","4","1","FN3216","Ukrainets, Igor V.; Shishkina, Svitlana V.; Baumer, Vyacheslav N.; Gorokhova, Olga V.; Petrushova, Lidiya A.; Sim, Galina","Two pseudo-enantiomeric forms of <i>N</i>-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide and their analgesic properties","Acta Crystallographica Section C","2016","72","5","411","415","10.1107/S2053229616005453","","","0.71073","MoKα","","0.0981","0.0507","","","0.0828","0.0938","","","","","","0.993","","","","has coordinates,has Fobs","183614","2020-10-21","18:00:00",""
"2020531","5.4469","0.0003","15.8455","0.001","18.2412","0.0009","90","","90","","90","","1574.38","0.15","293","","293.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>N</i>-Benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ6,1-benzothiazine-3-carboxamide","","- C17 H16 N2 O4 S -","- C17 H16 N2 O4 S -","- C68 H64 N8 O16 S4 -","4","1","FN3216","Ukrainets, Igor V.; Shishkina, Svitlana V.; Baumer, Vyacheslav N.; Gorokhova, Olga V.; Petrushova, Lidiya A.; Sim, Galina","Two pseudo-enantiomeric forms of <i>N</i>-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide and their analgesic properties","Acta Crystallographica Section C","2016","72","5","411","415","10.1107/S2053229616005453","","","0.71073","MoKα","","0.0545","0.0404","","","0.0489","0.1235","","","","","","0.8353","","","","has coordinates,has Fobs","183614","2020-10-21","18:00:00",""
"2020532","7.2407","0.0002","7.9326","0.0002","15.055","0.0005","92.932","0.002","102.406","0.002","102.727","0.002","819.37","0.04","293","2","293","2","","","","","","","","7","P -1","-P 1","2","(2-amino-4,6-dimethoxypyrimidine-N)-aqua-chlorido -(thiophene-2-carboxylato-O)cobalt(II) hidrate","(2-Amino-4,6-dimethoxypyrimidine-κ<i>N</i>)aquachlorido(thiophene-2-carboxylato-κ<i>O</i>)cobalt(II) monohydrate","","- C11 H16 Cl Co N3 O6 S -","- C11 H16 Cl Co N3 O6 S -","- C22 H32 Cl2 Co2 N6 O12 S2 -","2","1","KU3177","Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc","Supramolecular architectures in Co^II^ and Cu^II^ complexes with thiophene-2-carboxylate and 2-amino-4,6-dimethoxypyrimidine ligands","Acta Crystallographica Section C","2016","72","5","442","450","10.1107/S2053229616006148","","","0.71073","MoKα","","0.0382","0.0297","","","0.074","0.0785","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","183615","2020-10-21","18:00:00",""
"2020533","18.5881","0.0004","10.1091","0.0003","17.5284","0.0004","90","","111.847","0.002","90","","3057.19","0.14","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","catena-(μ^2^-2-amino-4,6-dimethoxypyrimidine-N,N') -tetra(μ^2^-thiophene-2-carboxylato-O,O')dicopper(II)","<i>catena</i>-Poly[copper(II)-tetrakis(μ-thiophene-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')-copper(II)-(μ-2-amino-4,6-dimethoxypyrimidine-κ^2^<i>N</i>^1^:<i>N</i>^3^)]","","- C26 H21 Cu2 N3 O10 S4 -","- C26 H21 Cu2 N3 O10 S4 -","- C104 H84 Cu8 N12 O40 S16 -","4","0.5","KU3177","Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc","Supramolecular architectures in Co^II^ and Cu^II^ complexes with thiophene-2-carboxylate and 2-amino-4,6-dimethoxypyrimidine ligands","Acta Crystallographica Section C","2016","72","5","442","450","10.1107/S2053229616006148","","","0.71073","MoKα","","0.0473","0.0327","","","0.0776","0.0839","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","183615","2020-10-21","18:00:00",""
"2020534","3.9356","0.0004","7.2005","0.0006","25.41","0.002","90","","90.578","0.009","90","","720.04","0.11","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","o-nitrobenzoic acid","2-Nitrobenzoic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","SK3630","Ibragimov, Aziz; Ashurov, Jamshid; Ibragimov, Bakhtiyar; Wang, Ai; Mouhib, Halima; Englert, Ulli","Conformational dimorphism in <i>o</i>-nitrobenzoic acid: alternative ways to avoid the O···O clash","Acta Crystallographica Section C","2016","72","7","566","571","10.1107/S2053229616009591","","","1.54184","CuKα","","0.0726","0.0495","","","0.1231","0.1438","","","","","","1.063","","","","has coordinates,has Fobs","185008","2020-10-21","18:00:00",""
"2020535","4.4603","0.0003","4.4603","0.0003","18.3197","0.0011","90","","90","","120","","315.63","0.04","293","2","293","2","","","","","","","","3","R 3 m :H","R 3 -2""","160","","Tetralithium digermanium boride","","- B Ge2 Li4 -","- B Ge2 Li4 -","- B3 Ge6 Li12 -","3","0.166667","","Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Dmytriv, Grygoriy; Ehrenberg, Helmut","Li~4~Ge~2~B as a new derivative of the Mo~2~B~5~ and Li~5~Sn~2~ structure types","Acta Crystallographica Section C","2016","72","7","561","565","10.1107/S2053229616009384","","","0.71073","MoKα","","0.0253","0.0223","","","0.0449","0.0469","","","","","","1.039","","","","has coordinates,has Fobs","185016","2020-10-21","18:00:00",""
"2020536","5.6051","0.0002","8.6411","0.0003","14.3853","0.0006","86.192","0.002","81.237","0.003","87.313","0.002","686.61","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","(6<i>RS</i>,11<i>RS</i>)-11-Ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide","","- C17 H18 N2 O -","- C17 H18 N2 O -","- C34 H36 N4 O2 -","2","1","SK3628","Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Diastereoisomeric forms of 11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide: syntheses and the molecular and supramolecular structure of the minor form (6<i>RS</i>,11<i>RS</i>)-11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide","Acta Crystallographica Section C","2016","72","7","549","554","10.1107/S2053229616008950","","","0.71073","MoKα","","0.0895","0.0654","","","0.1595","0.1774","","","","","","1.049","","","","has coordinates,has Fobs","185018","2020-10-21","18:00:00",""
"2020538","15.3542","0.0004","7.9565","0.0002","24.8986","0.0006","90","","98.477","0.002","90","","3008.52","0.13","294","2","294","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(μ~3~-1,1-dioxo-1,2-benzisothiazole-3-thiolato-κ^3^<i>N</i>:<i>S</i>^3^:<i>S</i>^3^)bis(μ~2~-1,1-dioxo-1,2-benzisothiazole-3-thiolato-κ^2^<i>S</i>^3^:<i>S</i>^3^)tetrasilver(I)]","","- C29 H20 Ag2 N5 O4 S4 -","- C29 H20 Ag2 N5 O4 S4 -","- C116 H80 Ag8 N20 O16 S16 -","4","1","","Dennehy, Mariana; Delgado, Fermín; Freire, Eleonora; Halac, Emilia; Baggio, Ricardo","A polymeric silver thiosaccarinate complex with a two-dimensional triply entangled mesh and argentophilic interactions","Acta Crystallographica Section C","2016","72","7","572","577","10.1107/S2053229616009645","","","0.71073","MoKα","","0.078","0.0655","","","0.1648","0.1713","","","","","","1.171","","","","has coordinates,has Fobs","185022","2020-10-21","18:00:00",""
"2020539","12.0922","0.0006","13.9102","0.0007","23.1235","0.0012","90","","95.51","0.001","90","","3871.5","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","hexakis(diphenylacetato)-bis(1,2-dimethoxyethane)-di-europium","Tetrakis(μ-2,2-diphenylacetato)-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')(2,2-diphenylacetato-κ^2^<i>O</i>,<i>O</i>')europium(III)]","","- C92 H86 Eu2 O16 -","- C92 H86 Eu2 O16 -","- C184 H172 Eu4 O32 -","2","0.5","SK3627","Minyaev, Mikhail E.; Vinogradov, Alexandr A.; Roitershtein, Dmitrii M.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Nifant'ev, Ilya E.","Di- and triphenylacetate complexes of yttrium and europium","Acta Crystallographica Section C","2016","72","7","578","584","10.1107/S2053229616009748","","","0.71073","MoKα","","0.0543","0.0384","","","0.0846","0.0905","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","185023","2020-10-21","18:00:00",""
"2020540","11.4292","0.0017","21.371","0.003","16.335","0.003","90","","102.37","0.005","90","","3897.3","1.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","hexakis(diphenylacetato)-bis(1,2-dimethoxyethane)-di-yttrium","Tetrakis(μ-2,2-diphenylacetato)-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')(2,2-diphenylacetato-κ^2^<i>O</i>,<i>O</i>')yttrium(III)]","","- C92 H86 O16 Y2 -","- C92 H86 O16 Y2 -","- C184 H172 O32 Y4 -","2","0.5","SK3627","Minyaev, Mikhail E.; Vinogradov, Alexandr A.; Roitershtein, Dmitrii M.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Nifant'ev, Ilya E.","Di- and triphenylacetate complexes of yttrium and europium","Acta Crystallographica Section C","2016","72","7","578","584","10.1107/S2053229616009748","","","0.71073","MoKα","","0.0714","0.0414","","","0.0853","0.0944","","","","","","1.013","","","","has coordinates,has Fobs","185023","2020-10-21","18:00:00",""
"2020541","13.3716","0.0006","13.5971","0.0006","17.7021","0.0007","93.0794","0.0008","92.9949","0.0008","118.475","0.0007","2813.9","0.2","120","2","120","2","","","","","","","","4","P -1","-P 1","2","tris(triphenylacetato)-tetrakis(methanol)-europium methanol disolvate","Tetrakis(methanol-κ<i>O</i>)tris(2,2,2-triphenylacetato)-κ^4^<i>O</i>:<i>O</i>';κ<i>O</i>-europium(III) methanol disolvate","","- C66 H69 Eu O12 -","- C66 H69 Eu O12 -","- C132 H138 Eu2 O24 -","2","1","SK3627","Minyaev, Mikhail E.; Vinogradov, Alexandr A.; Roitershtein, Dmitrii M.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Nifant'ev, Ilya E.","Di- and triphenylacetate complexes of yttrium and europium","Acta Crystallographica Section C","2016","72","7","578","584","10.1107/S2053229616009748","","","0.71073","MoKα","","0.0456","0.0352","","","0.0706","0.0752","","","","","","1.032","","","","has coordinates,has Fobs","185023","2020-10-21","18:00:00",""
"2020542","9.0043","0.0002","10.2212","0.0002","22.7814","0.0005","90","","92.085","0.001","90","","2095.29","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(μ-4-bromo-2-{[(3-oxidopropyl)imino]methyl}phenolato)dicopper(II)","","- C20 H20 Br2 Cu2 N2 O4 -","- C20 H20 Br2 Cu2 N2 O4 -","- C80 H80 Br8 Cu8 N8 O16 -","4","1","UK3124","Yahsi, Yasemin","X-ray characterization and magnetic properties of dioxygen-bridged Cu^II^ and Mn^III^ Schiff base complexes","Acta Crystallographica Section C","2016","72","7","585","592","10.1107/S2053229616008974","","","0.71073","MoKα","","0.0221","0.0191","","","0.05","0.0515","","","","","","1.028","","","","has coordinates","185019","2020-10-21","18:00:00",""
"2020543","14.126","0.003","19.394","0.004","17.02","0.003","90","","91.66","0.03","90","","4660.8","1.6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(diaqua{4,4'-dichloro-2,2'-[(1,1-dimethylethane-1,2-diyl)bis(nitrilomethanylylidene)]diphenolato}manganese(III)) bis{μ-4,4'-dichloro-2,2'-[(1,1-dimethylethane-1,2-diyl)bis(nitrilomethanylylidene)]diphenolato}bis[aquamanganese(III)] tetrakis(perchlorate) ethanol disolvate","","- C76 H88 Cl12 Mn4 N8 O32 -","- C76 H88 Cl12 Mn4 N8 O32 -","- C152 H176 Cl24 Mn8 N16 O64 -","2","0.5","","Yahsi, Yasemin","X-ray characterization and magnetic properties of dioxygen-bridged Cu^II^ and Mn^III^ Schiff base complexes","Acta Crystallographica Section C","2016","72","7","585","592","10.1107/S2053229616008974","","","0.71073","MoKα","","0.182","0.0813","","","0.1547","0.1877","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","185019","2020-10-21","18:00:00",""
"2020544","3.8856","0.0003","19.292","0.0011","10.9859","0.0006","90","","92.221","0.006","90","","822.9","0.09","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,6-Difluorocinnamic acid","3-(2,6-Difluorophenyl)prop-2-enoic acid","","- C9 H6 F2 O2 -","- C9 H6 F2 O2 -","- C36 H24 F8 O8 -","4","1","YF3104","Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona","Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions","Acta Crystallographica Section C","2016","72","7","593","599","10.1107/S2053229616010019","","","0.71073","MoKα","","0.0825","0.0408","","","0.0834","0.0965","","","","","","1.012","","","","has coordinates,has Fobs","184084","2020-10-21","18:00:00",""
"2020545","3.886","0.0006","19.185","0.004","11.1567","0.0014","90","","92.873","0.014","90","","830.7","0.2","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,6-Difluorocinnamic acid‒3,4-bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid (0.858/0.071)","","- C9 H6 F2 O2 -","- C9 H6 F2 O2 -","- C36 H24 F8 O8 -","4","1","YF3104","Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona","Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions","Acta Crystallographica Section C","2016","72","7","593","599","10.1107/S2053229616010019","","","0.71073","MoKα","","0.1304","0.0742","","","0.1879","0.2326","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","184084","2020-10-21","18:00:00",""
"2020546","7.6212","0.0005","10.3137","0.001","13.1849","0.001","112.145","0.008","96.843","0.006","97.96","0.007","933.94","0.15","299","2","299","2","","","","","","","","4","P -1","-P 1","2","","3,4-Bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid toluene hemisolvate","","- C21.5 H16 F4 O4 -","- C21.5 H16 F4 O4 -","- C43 H32 F8 O8 -","2","1","YF3104","Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona","Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions","Acta Crystallographica Section C","2016","72","7","593","599","10.1107/S2053229616010019","","","0.71073","MoKα","","0.0672","0.0479","","","0.1155","0.1274","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","184084","2020-10-21","18:00:00",""
"2020547","19.196","0.003","10.2943","0.0015","22.347","0.003","90","","97.998","0.007","90","","4373","1.1","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","Cu‒Ni‒Cu complex","Bis(dicyanamido-1κ<i>N</i>^1^)bis(dimethyl sulfoxide)-2κ<i>O</i>,3κ<i>O</i>-bis{μ-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';1:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-dicopper(II)nickel(II)","","- C42 H44 Cu2 N10 Ni O6 S2 -","- C42 H44 Cu2 N10 Ni O6 S2 -","- C168 H176 Cu8 N40 Ni4 O24 S8 -","4","1","LF3035","Hopa, Cigdem; Cokay, Ismail","Designing a heterotrinuclear CuII—NiII—CuIIcomplex from a mononuclear CuIISchiff base precursor with dicyanamide as a coligand: synthesis, crystal structure, thermal and photoluminescence properties","Acta Crystallographica Section C Structural Chemistry","2016","72","8","","","10.1107/S205322961600944X","","","0.71073","MoKα","","0.0434","0.0307","","","0.0693","0.0742","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","184241","2020-10-21","18:00:00",""
"2020549","7.432","0.0015","9.962","0.002","11.373","0.002","85.63","0.03","85.34","0.03","81.32","0.03","827.9","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-(2-hydroxyphenyl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,2,3,4- tetrahydroisoquinoline","","- C19 H23 N O4 -","- C19 H23 N O4 -","- C38 H46 N2 O8 -","2","1","","Turgunov, Kambarali K.; Zhurakulov, Sherzod N.; Englert, Ulli; Vinogradova, Valentina I.; Tashkhodjaev, Bakhodir","Synthesis of 2-(2-hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline and pseudosymmetry in its crystal structure","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616010792","","","0.71073","MoKα","","0.0865","0.0573","","","0.1385","0.1568","","","","","","1.029","","","","has coordinates,has disorder","184372","2020-10-21","18:00:00",""
"2020550","7.429","0.002","14.535","0.004","15.675","0.004","97.575","0.005","98.902","0.005","92.28","0.005","1654.5","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","2-(2-Hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline","","- C19 H23 N O4 -","- C19 H23 N O4 -","- C76 H92 N4 O16 -","4","2","QS3055","Turgunov, Kambarali K.; Zhurakulov, Sherzod N.; Englert, Ulli; Vinogradova, Valentina I.; Tashkhodjaev, Bakhodir","Synthesis of 2-(2-hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline and pseudosymmetry in its crystal structure","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616010792","","","0.71073","MoKα","","0.1264","0.0692","","","0.1709","0.207","","","","","","0.995","","","","has coordinates,has Fobs","184373","2020-10-21","18:00:00",""
"2020551","11.8062","0.0007","8.0061","0.0004","17.6442","0.0012","90","","107.009","0.007","90","","1594.81","0.17","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(4-Fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate","","- C15 H10 F N5 O7 -","- C15 H10 F N5 O7 -","- C60 H40 F4 N20 O28 -","4","1","SK3631","Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher","Different acid‒base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1)","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616010494","","","0.71073","MoKα","","0.0666","0.0482","","","0.1189","0.1326","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","184413","2020-10-21","18:00:00",""
"2020552","7.8189","0.0004","8.6727","0.0005","15.9304","0.001","96.439","0.005","94.458","0.005","107.477","0.005","1016.79","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","4-Amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1)","","- C18 H17 N5 O9 S -","- C18 H17 N5 O9 S -","- C36 H34 N10 O18 S2 -","2","1","SK3631","Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher","Different acid‒base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1)","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616010494","","","0.71073","MoKα","","0.0709","0.0474","","","0.112","0.1303","","","","","","1.041","","","","has coordinates,has Fobs","184413","2020-10-21","18:00:00",""
"2020553","9.0386","0.0009","8.2036","0.0008","25.119","0.003","90","","96.385","0.01","90","","1851","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate","","- C23 H21 N O3 -","- C23 H21 N O3 -","- C92 H84 N4 O12 -","4","1","YF3108","Luque, Adriana L.; Sanabria, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2<i>RS</i>)-2,8-dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011062","","","0.71073","MoKα","","0.1247","0.0573","","","0.1019","0.1257","","","","","","1.033","","","","has coordinates,has Fobs","184463","2020-10-21","18:00:00",""
"2020554","17.756","0.005","10.364","0.003","15.232","0.004","90","","92.774","0.008","90","","2799.8","1.3","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(2<i>RS</i>)-2,8-Dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one","","- C19 H17 N O -","- C19 H17 N O -","- C152 H136 N8 O8 -","8","1","YF3108","Luque, Adriana L.; Sanabria, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2<i>RS</i>)-2,8-dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011062","","","0.71073","MoKα","","0.1047","0.0534","","","0.1049","0.1287","","","","","","1.101","","","","has coordinates,has Fobs","184463","2020-10-21","18:00:00",""
"2020555","7.1772","0.0005","9.9314","0.0006","14.4116","0.0009","96.7621","0.0012","91.9467","0.0012","100.112","0.0012","1002.69","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Strontium vanadium tellurite","Heptastrontium tetravanadium dodecatelluride hentetracontaoxide","","- O41 Sr7 Te12 V4 -","- O41 Sr7 Te12 V4 -","- O41 Sr7 Te12 V4 -","1","0.5","OV3079","Kim, Sun Woo; Emge, Thomas J.; Greenblatt, Martha","A new one-dimensional strontium vanadium tellurite, Sr~7~V~4~Te~12~O~41~","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011475","","","0.71073","MoKα","","0.0362","0.0331","","","0.0834","0.0848","","","","","","1.07","","","","has coordinates,has Fobs","184561","2020-10-21","18:00:00",""
"2020556","7.9688","0.001","11.2412","0.0015","14.6144","0.0019","109.442","0.01","92.075","0.011","100.877","0.011","1205.4","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","2,4-Diaminopyrimidinium 6-propyl-2-thiouracilate‒2,4-diaminopyrimidine‒<i>N</i>,<i>N</i>-dimethylacetamide‒water (1/1/1/1)","","- C19 H33 N11 O3 S -","- C19 H33 N11 O3 S -","- C38 H66 N22 O6 S2 -","2","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.0533","0.0363","","","0.0868","0.092","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","184562","2020-10-21","18:00:00",""
"2020557","7.2516","0.0016","8.9841","0.0017","10.736","0.002","109.275","0.016","109.132","0.017","97.283","0.017","601.7","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","6-Methoxymethyl-2-thiouracil‒<i>N</i>,<i>N</i>-dimethylformamide (1/1)","","- C9 H15 N3 O3 S -","- C9 H15 N3 O3 S -","- C18 H30 N6 O6 S2 -","2","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.0453","0.0422","","","0.1137","0.1162","","","","","","1.04","","","","has coordinates,has Fobs","184562","2020-10-21","18:00:00",""
"2020558","8.209","0.0015","9.1804","0.0017","9.5617","0.0017","65.128","0.014","83.198","0.015","78.854","0.014","640.9","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","6-Methoxymethyl-2-thiouracil‒<i>N</i>,<i>N</i>-dimethylacetamide (1/1)","","- C10 H17 N3 O3 S -","- C10 H17 N3 O3 S -","- C20 H34 N6 O6 S2 -","2","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.0553","0.0353","","","0.0744","0.0786","","","","","","0.961","","","","has coordinates,has disorder,has Fobs","184562","2020-10-21","18:00:00",""
"2020559","8.1891","0.0007","17.7131","0.0013","8.3032","0.0008","90","","94.643","0.008","90","","1200.46","0.18","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","6-Methoxymethyl-2-thiouracil‒dimethyl sulfoxide (1/1)","","- C8 H14 N2 O3 S2 -","- C8 H14 N2 O3 S2 -","- C32 H56 N8 O12 S8 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.0481","0.0366","","","0.0836","0.0869","","","","","","1.026","","","","has coordinates,has Fobs","184562","2020-10-21","18:00:00",""
"2020560","6.7673","0.0013","9.9189","0.0015","10.4097","0.0017","82.868","0.013","74.093","0.013","74.741","0.013","647.3","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","6-Methoxymethyl-2-thiouracil‒1-methylpyrrolidin-2-one (1/1)","","- C11 H17 N3 O3 S -","- C11 H17 N3 O3 S -","- C22 H34 N6 O6 S2 -","2","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.046","0.0402","","","0.1092","0.1124","","","","","","1.091","","","","has coordinates,has Fobs","184562","2020-10-21","18:00:00",""
"2020561","4.6843","0.0004","13.9818","0.0019","19.5128","0.0019","90","","91.45","0.008","90","","1277.6","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-Diaminopyrimidinium 6-methoxymethyl-2-thiouracilate","","- C10 H14 N6 O2 S -","- C10 H14 N6 O2 S -","- C40 H56 N24 O8 S4 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.1074","0.0682","","","0.1475","0.1676","","","","","","0.955","","","","has coordinates,has Fobs","184562","2020-10-21","18:00:00",""
"2020562","6.8086","0.0004","8.1414","0.0005","18.6651","0.0014","90","","90","","90","","1034.64","0.12","173","2","173","2","","","","","","","","5","P 2 2 21","P 2c 2","17","","2,4,6-Triaminopyrimidinium 6-methoxymethyl-2-thiouracilate‒6-methoxymethyl-2-thiouracil (1/1)","","- C16 H23 N9 O4 S2 -","- C16 H23 N9 O4 S2 -","- C32 H46 N18 O8 S4 -","2","0.5","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom","Acta Crystallographica Section C","2016","72","8","","","10.1107/S2053229616011281","","","0.71073","MoKα","","0.0244","0.0239","","","0.062","0.0623","","","","","","1.128","","","","has coordinates,has disorder,has Fobs","184562","2020-10-21","18:00:00",""
"2020563","23.095","0.005","6.843","0.0014","26.222","0.005","90","","90","","90","","4144.1","1.5","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Poly[aquabis[μ~3~-5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylato-κ^5^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^]copper(II)dicopper(I)]","","- C20 H12 Cu3 N6 O9 -","- C20 H12 Cu3 N6 O9 -","- C160 H96 Cu24 N48 O72 -","8","1","EG3205","Zhang, Li-Yang; Lu, Li-Ping; Feng, Si-Si","A two-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer constructed from 2-(pyridin-3-yl)-1<i>H</i>-imidazole-4,5-dicarboxylate","Acta Crystallographica Section C","2016","72","8","","","10.1107/S205322961601161X","","","0.72","synchrotron","","0.0379","0.035","","","0.0996","0.1015","","","","","","1.077","","","","has coordinates,has Fobs","184617","2020-10-21","18:00:00",""
"2020564","10.059","0.006","20.839","0.013","13.198","0.008","90","","106.567","0.009","90","","2652","3","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis(μ~3~-2,2-dimethylbutanoato-κ^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^)dizinc(II)]","","- C26 H30 N4 O8 Zn2 -","- C26 H30 N4 O8 Zn2 -","- C104 H120 N16 O32 Zn8 -","4","0.5","YF3105","Liu, Yang; Feng, Yong-Lan; Fu, Wei-Wei","Synthesis, structure, thermostability and luminescence properties of ZnIIand CdIIcoordination polymers based on dimethysuccinate and flexible 1,4-bis(imidazol-1-ylmethyl)benzene ligands","Acta Crystallographica Section C Structural Chemistry","2016","72","9","","","10.1107/S2053229616010603","","","0.71073","MoKα","","0.0504","0.0385","","","0.0926","0.0981","","","","","","1.004","","","","has coordinates,has Fobs","185736","2020-10-21","18:00:00",""
"2020565","10.575","0.003","20.477","0.005","13.938","0.003","90","","115.703","0.014","90","","2719.6","1.2","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis(μ~3~-2,2-dimethylbutanoato-κ^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^)dicadmium(II)]","","- C26 H30 Cd2 N4 O8 -","- C26 H30 Cd2 N4 O8 -","- C104 H120 Cd8 N16 O32 -","4","0.5","","Liu, Yang; Feng, Yong-Lan; Fu, Wei-Wei","Synthesis, structure, thermostability and luminescence properties of ZnIIand CdIIcoordination polymers based on dimethysuccinate and flexible 1,4-bis(imidazol-1-ylmethyl)benzene ligands","Acta Crystallographica Section C Structural Chemistry","2016","72","9","","","10.1107/S2053229616010603","","","0.71073","MoKα","","0.0388","0.0342","","","0.089","0.0924","","","","","","1.049","","","","has coordinates,has Fobs","185736","2020-10-21","18:00:00",""
"2020566","14.73","0.006","12.413","0.005","16.464","0.005","90","","90","","90","","3010","2","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(<i>E</i>)-1-[(2-Chloroquinolin-3-yl)methylidene]-2-(4-methylphenyl)hydrazine","","- C17 H14 Cl N3 -","- C17 H14 Cl N3 -","- C136 H112 Cl8 N24 -","8","1","SK3635","Kumara, Tholappanavara H. Suresha; Nagendrappa, Gopalpur; Chandrika, Nanjappa; Sowmya, Haliwana B. V.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher","Reactions between arylhydrazinium chlorides and 2-chloroquinoline-3-carbaldehydes: molecular and supramolecular structures of a hydrazone, a 4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline and two 1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601278X","","","0.71073","MoKα","","0.0841","0.0427","","","0.1071","0.1252","","","","","","1.015","","","","has coordinates,has Fobs","185968","2020-10-21","18:00:00",""
"2020567","6.6676","0.0017","26.571","0.008","7.912","0.002","90","","104.561","0.009","90","","1356.7","0.6","300","2","300","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1-(4-Methylphenyl)-4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline","","- C17 H15 N3 -","- C17 H15 N3 -","- C68 H60 N12 -","4","1","SK3635","Kumara, Tholappanavara H. Suresha; Nagendrappa, Gopalpur; Chandrika, Nanjappa; Sowmya, Haliwana B. V.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher","Reactions between arylhydrazinium chlorides and 2-chloroquinoline-3-carbaldehydes: molecular and supramolecular structures of a hydrazone, a 4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline and two 1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601278X","","","0.71073","MoKα","","0.1098","0.0596","","","0.137","0.1568","","","","","","1.043","","","","has coordinates,has Fobs","185968","2020-10-21","18:00:00",""
"2020568","25.145","0.002","16.9623","0.0019","16.8138","0.0019","90","","90","","90","","7171.4","1.3","300","2","300","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","1-Phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline","","- C16 H11 N3 -","- C16 H11 N3 -","- C384 H264 N72 -","24","3","SK3635","Kumara, Tholappanavara H. Suresha; Nagendrappa, Gopalpur; Chandrika, Nanjappa; Sowmya, Haliwana B. V.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher","Reactions between arylhydrazinium chlorides and 2-chloroquinoline-3-carbaldehydes: molecular and supramolecular structures of a hydrazone, a 4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline and two 1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601278X","","","0.71073","MoKα","","0.0821","0.0471","","","0.1002","0.1187","","","","","","1.082","","","","has coordinates,has Fobs","185968","2020-10-21","18:00:00",""
"2020569","29.9202","0.0012","29.9202","0.0012","7.3811","0.0003","90","","90","","120","","5722.4","0.4","296","2","296","2","","","","","","","","3","R -3 :H","-R 3","148","","6-Methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline","","- C17 H13 N3 -","- C17 H13 N3 -","- C306 H234 N54 -","18","1","SK3635","Kumara, Tholappanavara H. Suresha; Nagendrappa, Gopalpur; Chandrika, Nanjappa; Sowmya, Haliwana B. V.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher","Reactions between arylhydrazinium chlorides and 2-chloroquinoline-3-carbaldehydes: molecular and supramolecular structures of a hydrazone, a 4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline and two 1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601278X","","","0.71073","MoKα","","0.0814","0.0564","","","0.1468","0.1729","","","","","","1.039","","","","has coordinates,has Fobs","185968","2020-10-21","18:00:00",""
"2020570","10.1018","0.0004","10.6099","0.0005","18.8129","0.0011","100.292","0.003","91.881","0.003","116.873","0.002","1754.78","0.15","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","2-(4-Chlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide","","- C19 H18 Cl N3 O2 -","- C19 H18 Cl N3 O2 -","- C76 H72 Cl4 N12 O8 -","4","2","SK3634","Narayana, Badiadka; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher","Different molecular conformations co-exist in each of three 2-aryl-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616012870","","","0.71073","MoKα","","0.0738","0.0457","","","0.1114","0.1326","","","","","","1.033","","","","has coordinates,has Fobs","185969","2020-10-21","18:00:00",""
"2020571","23.023","0.003","8.2976","0.001","21.602","0.003","90","","120.957","0.014","90","","3538.9","1","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-(2-Chlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide","","- C19 H18 Cl N3 O2 -","- C19 H18 Cl N3 O2 -","- C152 H144 Cl8 N24 O16 -","8","1","SK3634","Narayana, Badiadka; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher","Different molecular conformations co-exist in each of three 2-aryl-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616012870","","","0.71073","MoKα","","0.0684","0.0512","","","0.1333","0.1494","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","185969","2020-10-21","18:00:00",""
"2020572","5.299","0.0011","9.072","0.0018","10.604","0.002","92.3","0.03","90.1","0.03","99.61","0.03","502.18","0.18","101","2","101","2","","","","","","","","3","P -1","-P 1","2","","3,14-Dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane","","- C22 H40 N4 -","- C22 H40 N4 -","- C22 H40 N4 -","1","0.5","EG3206","Moon, Dohyun; Hong, Yong Pyo; Choi, Jong-Ha","Spectroscopic characterization and molecular structure of 3,14-dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616013280","","","0.63001","synchrotron","","0.0978","0.0623","","","0.1628","0.189","","","","","","0.972","","","","has coordinates,has Fobs","186035","2020-10-21","18:00:00",""
"2020573","20.6614","0.0019","12.6052","0.0011","9.1691","0.0009","90","","109.284","0.009","90","","2254","0.4","110","2","110","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1,3-Bis(3-fluorophenyl)urea","","- C13 H10 F2 N2 O -","- C13 H10 F2 N2 O -","- C104 H80 F16 N16 O8 -","8","1","LG3192","Capacci-Daniel, Christina A.; Bertke, Jeffery A.; Dehghan, Shoaleh; Hiremath-Darji, Rupa; Swift, Jennifer A.","Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616013565","","","0.71073","MoKα","","0.0827","0.0542","","","0.1277","0.1452","","","","","","1.127","","","","has coordinates,has disorder,has Fobs","186036","2020-10-21","18:00:00",""
"2020574","23.5797","0.0019","10.1792","0.0008","4.6031","0.0004","90","","90","","90","","1104.85","0.16","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","b-mFPU","1,3-Bis(3-fluorophenyl)urea","","- C13 H10 F2 N2 O -","- C13 H10 F2 N2 O -","- C52 H40 F8 N8 O4 -","4","1","","Capacci-Daniel, Christina A.; Bertke, Jeffery A.; Dehghan, Shoaleh; Hiremath-Darji, Rupa; Swift, Jennifer A.","Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616013565","","","0.71073","MoKα","","0.0333","0.0299","","","0.0696","0.0715","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","186036","2020-10-21","18:00:00",""
"2020575","12.033","0.0017","4.0256","0.0003","11.5992","0.0015","90","","118.346","0.01","90","","494.5","0.11","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Pyrimidine-2,4-diamine","","- C4 H6 N4 -","- C4 H6 N4 -","- C16 H24 N16 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0422","0.0386","","","0.1074","0.1095","","","","","","1.1","","","","has coordinates,has Fobs","186037","2020-10-21","18:00:00",""
"2020576","7.6282","0.0014","7.2157","0.0009","13.879","0.002","90","","102.243","0.015","90","","746.6","0.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Pyrimidine-2,4-diamine‒1,4-dioxane (2/1)","","- C6 H10 N4 O -","- C6 H10 N4 O -","- C24 H40 N16 O4 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0406","0.0362","","","0.0951","0.0972","","","","","","1.117","","","","has coordinates,has Fobs","186037","2020-10-21","18:00:00",""
"2020577","8.0055","0.001","8.0256","0.001","9.3143","0.0011","81.779","0.002","78.053","0.002","62.518","0.002","518.63","0.11","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","Pyrimidine-2,4-diamine‒<i>N</i>,<i>N</i>-dimethylacetamide (1/1)","","- C8 H15 N5 O -","- C8 H15 N5 O -","- C16 H30 N10 O2 -","2","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.1665","0.1125","","","0.2535","0.2856","","","","","","1.122","","","","has coordinates,has disorder,has Fobs","186037","2020-10-21","18:00:00",""
"2020578","7.387","0.0006","24.8978","0.0013","11.5485","0.0008","90","","98.824","0.006","90","","2098.9","0.3","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Pyrimidine-2,4-diamine‒1-methylpyrrolidin-2-one (1/1)","","- C9 H15 N5 O -","- C9 H15 N5 O -","- C72 H120 N40 O8 -","8","2","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0634","0.054","","","0.1484","0.1565","","","","","","1.035","","","","has coordinates,has Fobs","186037","2020-10-21","18:00:00",""
"2020579","4.6822","0.0007","15.948","0.003","13.514","0.002","90","","90.24","0.013","90","","1009.1","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,4-Diaminopyrimidinium barbiturate","2,4-Diaminopyrimidinium 2,4,6-trioxopyrimidin-5-ide","","- C8 H10 N6 O3 -","- C8 H10 N6 O3 -","- C32 H40 N24 O12 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0751","0.0488","","","0.0895","0.0972","","","","","","0.971","","","","has coordinates,has Fobs","186037","2020-10-21","18:00:00",""
"2020580","8.0115","0.0009","19.2213","0.0014","12.9531","0.0013","90","","90.23","0.008","90","","1994.7","0.3","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","2,4-Diaminopyrimidinium 2-thiobarbiturate‒<i>N</i>,<i>N</i>-dimethylformamide (1/2)","2,4-Diaminopyrimidinium 4,6-dioxo-2-sulfanylidenepyrimidin-5-ide‒<i>N</i>,<i>N</i>-dimethylformamide (1/2)","","- C14 H24 N8 O4 S -","- C14 H24 N8 O4 S -","- C56 H96 N32 O16 S4 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0552","0.0404","","","0.0977","0.1037","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","186037","2020-10-21","18:00:00",""
"2020581","9.8868","0.0012","17.238","0.0014","12.8571","0.0014","90","","88.151","0.009","90","","2190.1","0.4","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","2,4-Diaminopyrimidinium 2-thiobarbiturate‒<i>N</i>,<i>N</i>-dimethylacetamide (1/2)","2,4-Diaminopyrimidinium 4,6-dioxo-2-sulfanylidene‒<i>N</i>,<i>N</i>-dimethylacetamide (1/2)","","- C16 H28 N8 O4 S -","- C16 H28 N8 O4 S -","- C64 H112 N32 O16 S4 -","4","1","","Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael","One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601336X","","","0.71073","MoKα","","0.0822","0.0471","","","0.0939","0.1034","","","","","","0.984","","","","has coordinates,has disorder,has Fobs","186037","2020-10-21","18:00:00",""
"2020582","11.6762","0.0012","18.3463","0.0019","16.07","0.0016","90","","100.105","0.002","90","","3389","0.6","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis{μ~3~-(<i>E</i>)-2-[(2-oxidobenzylidene)amino]phenolato}bis{μ~2~-(<i>E</i>)-2-[(2-oxidobenzylidene)amino]phenolato}bis(1,10-phenanthroline)tetracobalt(II)","","- C80 H60 Co4 N8 O8 -","- C80 H60 Co4 N8 O8 -","- C160 H120 Co8 N16 O16 -","2","0.5","LF3039","Wang, Yingying; Wen, Meixia; Gao, Zhongjun; Sheng, Ning","Crystal structure and magnetic properties of a linear tetranuclear Co^II^ cluster","Acta Crystallographica Section C","2016","72","9","","","10.1107/S205322961601281X","","","0.71073","MoKα","","0.0824","0.0397","","","0.0816","0.0958","","","","","","0.998","","","","has coordinates,has Fobs","186038","2020-10-21","18:00:00",""
"2020583","16.4384","0.0011","25.2929","0.0018","6.9599","0.0005","90","","91.493","0.003","90","","2892.8","0.4","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[diaqua[μ~4~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)][μ~3~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)]dicalcium(II)] tetrahydrate]","","- C16 H20 Ca2 N4 O18 P4 -","- C16 H18 Ca2 N4 O18 P4 -","- C64 H72 Ca8 N16 O72 P16 -","4","1","","Venkatramaiah, Nutalapati; Mendes, Ricardo F.; Silva, Artur M. S.; Tomé, João P. C.; Almeida Paz, Filipe A.","A ladder coordination polymer based on Ca^2+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid): crystal structure and solution-state NMR study","Acta Crystallographica Section C","2016","72","9","","","10.1107/S2053229616012328","","","0.71073","MoKα","","0.073","0.0509","","","0.1249","0.1326","","","","","","1.122","","","","has coordinates,has Fobs","186039","2020-10-21","18:00:00",""
"2020584","9.995","0.002","10.294","0.002","10.796","0.002","108.73","0.03","99.81","0.03","94.99","0.03","1024.6","0.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua(μ~4~-1,4-bis{[1-(pyridin-3-ylmethyl)-1<i>H</i>-benz[<i>d</i>]imidazol-2-yl]methoxy}benzene)bis(μ~2~-isophthalato)dicobalt(II)]","","- C25 H20 Co N3 O6 -","- C25 H20 Co N3 O6 -","- C50 H40 Co2 N6 O12 -","2","1","","Hasi, Qi-Meige; Fan, Yan; Hou, Chen; Yao, Xiao-Qiang; Liu, Jia-Cheng","Two new two-dimensional coordination polymers based on isophthalate and a flexible <i>N</i>-donor ligand containing benzimidazole and pyridine rings: synthesis, crystal structures and a solid-state UV‒Vis study","Acta Crystallographica Section C","2016","72","10","724","729","10.1107/S2053229616012912","","","0.71073","MoKα","","0.0558","0.0444","","","0.0941","0.1037","","","","","","1.036","","","","has coordinates,has Fobs","187987","2020-10-21","18:00:00",""
"2020585","9.9608","0.0008","10.548","0.001","11.1137","0.0013","108.408","0.01","99.712","0.008","96.218","0.007","1075.6","0.2","294.77","0.1","294.77","0.1","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua(μ~4~-1,4-bis{[1-(pyridin-3-ylmethyl)-1<i>H</i>-benz[<i>d</i>]imidazol-2-yl]methoxy}benzene)bis(μ~2~-isophthalato)dicadmium(II)]","","- C25 H20 Cd N3 O6 -","- C25 H20 Cd N3 O6 -","- C50 H40 Cd2 N6 O12 -","2","1","","Hasi, Qi-Meige; Fan, Yan; Hou, Chen; Yao, Xiao-Qiang; Liu, Jia-Cheng","Two new two-dimensional coordination polymers based on isophthalate and a flexible <i>N</i>-donor ligand containing benzimidazole and pyridine rings: synthesis, crystal structures and a solid-state UV‒Vis study","Acta Crystallographica Section C","2016","72","10","724","729","10.1107/S2053229616012912","","","0.71073","MoKα","","0.0516","0.0415","","","0.0844","0.0925","","","","","","1.018","","","","has coordinates,has Fobs","187987","2020-10-21","18:00:00",""
"2020586","6.577","0.0002","9.5518","0.0003","17.8425","0.0013","90","","96.026","0.005","90","","1114.71","0.1","93","2","93","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Isobutylammonium 7-oxocyclohepta-1,3,5-trien-1-olate","","- C11 H17 N O2 -","- C11 H17 N O2 -","- C44 H68 N4 O8 -","4","1","FN3219","Vealey, Zachary N.; Mercado, Brandon Q.; Vaccaro, Patrick H.","The tropolone‒isobutylamine complex: a hydrogen-bonded troponoid without dominant π‒π interactions","Acta Crystallographica Section C","2016","72","10","730","737","10.1107/S2053229616013474","","","1.54178","CuKα","","0.0401","0.0357","","","0.0934","0.0964","","","","","","1.071","","","","has coordinates,has Fobs","187991","2020-10-21","18:00:00",""
"2020587","8.529","0.002","7.352","0.002","15.075","0.003","90","","100.18","0.03","90","","930.4","0.4","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","7-ethyl-10-hydroxycamptothecin","(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7] indolizino[1,2-b]quinoline-3,14(4H,12H)dione","","- C22 H22 N2 O6 -","- C22 H22 N2 O6 -","- C44 H44 N4 O12 -","2","1","YO3022","Ali, Md. Ashraf; Noguchi, Shuji; Watanabe, Miteki; Iwao, Yasunori; Itai, Shigeru","The antitumour drug 7-ethyl-10-hydroxycamptothecin monohydrate and its solid-state hydrolysis mechanism on heating","Acta Crystallographica Section C","2016","72","10","743","747","10.1107/S2053229616014492","","","0.70041","synchrotron(SPring-8BL02B1)","","0.0543","0.0431","","","0.1114","0.1197","","","","","","0.836","","","","has coordinates","187988","2020-10-21","18:00:00",""
"2020588","14.521","0.0008","15.5102","0.0009","15.6438","0.0009","80.506","0.005","88.951","0.005","70.168","0.005","3266.3","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","tryptaminium 3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)","Tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)","","- C69 H66 N14 O20 -","- C69 H66 N14 O20 -","- C138 H132 N28 O40 -","2","1","KY3107","Lynch, Daniel E.; Smith, Graham; Keene, Tony D.; Horton, Peter N.","Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)","Acta Crystallographica Section C","2016","72","10","738","742","10.1107/S2053229616014728","","","0.71073","MoKα","","0.2187","0.0808","","","0.1409","0.1914","","","","","","0.976","","","","has coordinates,has Fobs","187989","2020-10-21","18:00:00",""
"2020589","19.749","0.01","7.284","0.003","13.374","0.007","90","","125.89","0.013","90","","1558.6","1.3","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","1,3-Diacetylbenzene‒1,4-diethynylbenzene (1/1)","1-(3-Acetylphenyl)ethan-1-one‒1,4-diethynylbenzene (1/1)","","- C20 H16 O2 -","- C20 H16 O2 -","- C80 H64 O8 -","4","0.5","FN3222","Bosch, Eric","Cocrystals of 1,4-diethynylbenzene with 1,3-diacetylbenzene and benzene-1,4-dicarbaldehyde exhibiting strong nonconventional alkyne‒carbonyl C—H···O hydrogen bonds between the components","Acta Crystallographica Section C","2016","72","10","748","752","10.1107/S2053229616014972","","","0.71073","MoKα","","0.0648","0.0514","","","0.1422","0.1588","","","","","","1.053","","","","has coordinates,has Fobs","187990","2020-10-21","18:00:00",""
"2020590","7.6207","0.0011","8.5205","0.0013","10.3361","0.0015","90","","91.762","0.003","90","","670.83","0.17","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Benzene-1,4-dicarbaldehyde‒1,4-diethynylbenzene (1/1)","Benzene-1,4-dicarbaldehyde‒1,4-diethynylbenzene (1/1)","","- C18 H12 O2 -","- C18 H12 O2 -","- C36 H24 O4 -","2","0.5","","Bosch, Eric","Cocrystals of 1,4-diethynylbenzene with 1,3-diacetylbenzene and benzene-1,4-dicarbaldehyde exhibiting strong nonconventional alkyne‒carbonyl C—H···O hydrogen bonds between the components","Acta Crystallographica Section C","2016","72","10","748","752","10.1107/S2053229616014972","","","0.71073","MoKα","","0.0691","0.0474","","","0.1132","0.129","","","","","","1.036","","","","has coordinates,has Fobs","187990","2020-10-21","18:00:00",""
"2020591","8.3747","0.0004","10.5732","0.0005","11.0883","0.0004","76.67","0.004","89.496","0.003","82.641","0.004","947.3","0.07","100.01","0.1","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","(Acetonitrile-κ<i>N</i>)(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)\ carbonyl]methoxy}phenyl-κ<i>C</i>^1^)chloridoplatinum(II) monohydrate","","- C17 H24 Cl N O5 Pt -","- C17 H24 Cl N O5 Pt -","- C34 H48 Cl2 N2 O10 Pt2 -","2","1","","Nguyen Thi Thanh, Chi; Pham Van, Thong; Le Thi Hong, Hai; Van Meervelt, Luc","Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis[(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)platinum(II)]","Acta Crystallographica Section C","2016","72","10","758","764","10.1107/S2053229616015151","","","0.71073","MoKα","","0.0242","0.0213","","","0.0491","0.0506","","","","","","1.089","","","","has coordinates,has Fobs","186846","2020-10-21","18:00:00",""
"2020592","8.792","0.0003","12.1383","0.0004","17.4745","0.0006","87.03","0.003","82.074","0.003","87.651","0.003","1843.5","0.11","101","2","101","2","","","","","","","","6","P -1","-P 1","2","","(η^2^-2-Allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)chlorido(dimethyl sulfoxide-κ<i>N</i>)platinum(II)","","- C16 H23 Cl O5 Pt S -","- C16 H23 Cl O5 Pt S -","- C64 H92 Cl4 O20 Pt4 S4 -","4","2","","Nguyen Thi Thanh, Chi; Pham Van, Thong; Le Thi Hong, Hai; Van Meervelt, Luc","Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis[(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)platinum(II)]","Acta Crystallographica Section C","2016","72","10","758","764","10.1107/S2053229616015151","","","0.71073","MoKα","","0.0288","0.0239","","","0.0484","0.051","","","","","","1.052","","","","has coordinates,has Fobs","186846","2020-10-21","18:00:00",""
"2020593","13.56","0.0003","7.98332","0.00019","15.8057","0.0004","90","","104.815","0.003","90","","1654.15","0.07","200","0.1","200","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Di-μ-chlorido-bis[(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)platinum(II)]","","- C30 H38 Cl2 O8 Pt2 -","- C30 H38 Cl2 O8 Pt2 -","- C60 H76 Cl4 O16 Pt4 -","2","0.5","","Nguyen Thi Thanh, Chi; Pham Van, Thong; Le Thi Hong, Hai; Van Meervelt, Luc","Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis[(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)platinum(II)]","Acta Crystallographica Section C","2016","72","10","758","764","10.1107/S2053229616015151","","","0.71073","MoKα","","0.0183","0.0154","","","0.0358","0.0371","","","","","","1.082","","","","has coordinates,has Fobs","186846","2020-10-21","18:00:00",""
"2020594","8.0707","0.0014","7.8733","0.0013","7.9305","0.0013","90","","90","","90","","503.93","0.15","100","2","100","2","","","","","","","","3","P b c n","-P 2n 2ab","60","Acetic anhydride","Ethanoic anhydride","","- C4 H6 O3 -","- C4 H6 O3 -","- C16 H24 O12 -","4","0.5","YF3110","Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W.","Acetic anhydride at 100K: the first crystal structure determination","Acta Crystallographica Section C","2016","72","10","753","757","10.1107/S2053229616015047","","","1.54178","CuKα","","0.0251","0.0248","","","0.0633","0.0635","","","","","","1.093","","","","has coordinates,has Fobs","186847","2020-10-21","18:00:00",""
"2020596","10.2899","0.0005","10.6653","0.0004","15.9818","0.001","72.157","0.006","83.838","0.008","67.742","0.007","1545.08","0.16","179","","179","","","","","","","","","8","P -1","-P 1","2","","Dichlorido(methanol-κ<i>O</i>)[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl-κ<i>S</i>)hydroborato]bismuth(III)","","- C22 H38 B Bi Cl2 N6 O S3 -","- C22 H38 B Bi Cl2 N6 O S3 -","- C44 H76 B2 Bi2 Cl4 N12 O2 S6 -","2","1","YP3123","Fujisawa, Kiyoshi; Kuboniwa, Ayaka; Kiss, Mercedesz; Szilagyi, Robert K.","Mono- and binuclear tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to <i>p</i>-block elements","Acta Crystallographica Section C","2016","72","11","768","776","10.1107/S2053229616010615","","","0.71075","MoKα","","0.013","0.0123","","","0.0314","0.0315","","","","","","1.009","","","","has coordinates,has Fobs","188933","2020-10-21","18:00:00",""
"2020597","10.8009","0.0011","11.3698","0.0014","11.869","0.0013","95.125","0.004","91.947","0.004","99.549","0.003","1429.9","0.3","179","","179","","","","","","","","","7","P -1","-P 1","2","","Di-μ-chlorido-bis{chlorido[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-\ imidazol-1-yl-κ<i>S</i>)hydroborato]bismuth(III)}","","- C42 H68 B2 Bi2 Cl4 N12 S6 -","- C42 H68 B2 Bi2 Cl4 N12 S6 -","- C42 H68 B2 Bi2 Cl4 N12 S6 -","1","0.5","YP3123","Fujisawa, Kiyoshi; Kuboniwa, Ayaka; Kiss, Mercedesz; Szilagyi, Robert K.","Mono- and binuclear tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to <i>p</i>-block elements","Acta Crystallographica Section C","2016","72","11","768","776","10.1107/S2053229616010615","","","0.71075","MoKα","","0.014","0.0132","","","0.0331","0.0332","","","","","","1.043","","","","has coordinates,has Fobs","188933","2020-10-21","18:00:00",""
"2020598","11.7826","0.0011","11.7826","0.0011","47.755","0.0004","90","","90","","120","","5741.6","0.8","182","","182","","","","","","","","","6","R -3 :H","-R 3","148","","[Tris(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-\ κ<i>N</i>^2^)hydroborato]thallium(I) monohydrate","","- C39 H48 B N6 O Tl -","- C39 H46 B N6 Tl -","- C234 H276 B6 N36 Tl6 -","6","0.333333","YP3109","Fujisawa, Kiyoshi; Shimizu, Masaya; Szilagyi, Robert K.","Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)~3~}] and [Tl{HB(3-Ms-5-Mepz)~2~(3-Me-5-Mspz)}]","Acta Crystallographica Section C","2016","72","11","786","790","10.1107/S2053229615023797","","","0.71075","MoKα","","0.0222","0.0209","","","0.0595","0.0598","","","","","","1.171","","","","has coordinates,has Fobs","188934","2020-10-21","18:00:00",""
"2020599","11.5262","0.0013","11.8485","0.0015","14.523","0.002","108.735","0.004","100.095","0.003","94.933","0.009","1827.5","0.4","178","","178","","","","","","","","","5","P -1","-P 1","2","","[Bis(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)(5-mesityl-3-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)hydroborato]thallium(I)","","- C39 H46 B N6 Tl -","- C39 H46 B N6 Tl -","- C78 H92 B2 N12 Tl2 -","2","1","YP3109","Fujisawa, Kiyoshi; Shimizu, Masaya; Szilagyi, Robert K.","Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)~3~}] and [Tl{HB(3-Ms-5-Mepz)~2~(3-Me-5-Mspz)}]","Acta Crystallographica Section C","2016","72","11","786","790","10.1107/S2053229615023797","","","0.71075","MoKα","","0.0158","0.0146","","","0.038","0.0383","","","","","","1.119","","","","has coordinates,has Fobs","188934","2020-10-21","18:00:00",""
"2020600","12.833","0.005","21.295","0.008","22.787","0.009","69.299","0.006","74.191","0.006","89.546","0.006","5578","4","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-κ<i>N</i>^2^][hydrotris(3-neopentylpyrazolyl-κ<i>N</i>^2^)lborato]nickel(II)","","- C51 H56 B2 Br6 N12 Ni -","- C51 H56 B2 Br6 N12 Ni -","- C204 H224 B8 Br24 N48 Ni4 -","4","2","FO3001","Trofimenko, Swiatoslaw; Jové, Fernando; Yap, Glenn P. A.","An unusual bis-heteroscorpionate complex with anomalous ligands: [tris(3,4-dibromo-5-phenylpyrazolyl)hydroborato][hydrotris(3-neopentylpyrazolyl)borato]nickel(II)","Acta Crystallographica Section C","2016","72","11","802","805","10.1107/S2053229616001376","","","0.71073","MoKα","","0.0663","0.0402","","","0.086","0.0945","","","","","","1.014","","","","has coordinates,has Fobs","188935","2020-10-21","18:00:00",""
"2020601","9.9552","0.0006","13.1693","0.0008","24.7993","0.0014","90","","91.463","0.002","90","","3250.2","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","[Tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borato]thallium(I)","","- C36 H28 B N8 Tl -","- C36 H28 B N8 Tl -","- C144 H112 B4 N32 Tl4 -","4","1","YP3117","Infantes, Lourdes; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, José","The structures of two scorpionates: thallium tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate","Acta Crystallographica Section C","2016","72","11","819","825","10.1107/S2053229616007385","","","1.54178","CuKα","","0.0348","0.0285","","","0.0688","0.0721","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","188936","2020-10-21","18:00:00",""
"2020602","19.547","0.008","8.391","0.003","17.153","0.008","90","","117.111","0.012","90","","2504.3","1.8","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[potassium-[μ~2~-tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borato]]","","- C24 H28 B K N8 -","- C24 H28 B K N8 -","- C96 H112 B4 K4 N32 -","4","0.5","YP3117","Infantes, Lourdes; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, José","The structures of two scorpionates: thallium tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate","Acta Crystallographica Section C","2016","72","11","819","825","10.1107/S2053229616007385","","","1.54178","CuKα","","0.0944","0.051","","","0.1126","0.1353","","","","","","1.032","","","","has coordinates,has Fobs","188936","2020-10-21","18:00:00",""
"2020603","8.9547","0.0007","11.3267","0.0008","11.8011","0.0009","102.919","0.001","103.564","0.001","96.901","0.001","1115.14","0.15","100","2","99.96","","","","","","","","","6","P -1","-P 1","2","","(Acetonitrile-κ<i>N</i>){tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl-κ<i>N</i>^2^]hydroborato}silver(I)","","- C17 H16 Ag B F9 N7 -","- C17 H16 Ag B F9 N7 -","- C34 H32 Ag2 B2 F18 N14 -","2","1","YP3116","Dias, H. V. Rasika; Kulkarni, Naveen","The silver(I) complex [HB{3-(CF~3~),5-(CH~3~)Pz}~3~]AgNCCH~3~ supported by a partially fluorinated scorpionate ligand","Acta Crystallographica Section C","2016","72","11","853","856","10.1107/S2053229616006744","","","0.71073","MoKα","","0.0214","0.021","","","0.0545","0.0548","","","","","","1.059","","","","has coordinates,has Fobs","188937","2020-10-21","18:00:00",""
"2020604","20.4544","0.0006","11.9881","0.0004","21.4952","0.0007","90","","93.493","0.001","90","","5261","0.3","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[silver(I)-(μ-5-{[tris(pyrazol-1-yl)methoxy]methyl-κ^2^<i>N</i>,<i>N</i>'}-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')] diethyl ether hemisolvate]","","- C24 H25 Ag B F4 N8 O1.5 -","- C24 H25 Ag B F4 N8 O1.5 -","- C192 H200 Ag8 B8 F32 N64 O12 -","8","1","YP3124","Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.","Silver(I) and rhenium(I) metal complexes of a 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane ligand","Acta Crystallographica Section C","2016","72","11","826","831","10.1107/S2053229616012171","","","0.71073","MoKα","","0.0596","0.048","","","0.1209","0.1296","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","188940","2020-10-21","18:00:00",""
"2020605","8.8322","0.0005","11.4361","0.0007","14.4346","0.0009","67.708","0.001","73.552","0.001","89.664","0.001","1285.31","0.13","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Bromidotricarbonyl(5-{[tris(pyrazol-1-yl)methoxy]methyl}-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')rhenium(I)","","- C25 H20 Br N8 O4 Re -","- C25 H20 Br N8 O4 Re -","- C50 H40 Br2 N16 O8 Re2 -","2","1","","Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.","Silver(I) and rhenium(I) metal complexes of a 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane ligand","Acta Crystallographica Section C","2016","72","11","826","831","10.1107/S2053229616012171","","","0.71073","MoKα","","0.0519","0.0403","","","0.0806","0.0852","","","","","","0.966","","","","has coordinates,has Fobs","188940","2020-10-21","18:00:00",""
"2020606","13.175","0.007","13.672","0.007","19.571","0.01","77.203","0.007","80.89","0.007","89.522","0.007","3393","3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(μ-3,4-Diacetylhexa-2,4-diene-2,5-diolato-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis{[tris(3-cyclohexyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)borato]cobalt(II)} acetonitrile disolvate","","- C68 H98 B2 Co2 N14 O4 -","- C68 H98 B2 Co2 N14 O4 -","- C136 H196 B4 Co4 N28 O8 -","2","1","YP3119","Mikhalyova, Elena A.; Trofimenko, Swiatoslaw; Zeller, Matthias; Addison, Anthony W.; Pavlishchuk, Vitaly V.","New homodinuclear tris(3-alkylpyrazolyl)borate complexes of Co^II^ and Ni^II^ with a tetraacetylethane dianion as a bridging ligand","Acta Crystallographica Section C","2016","72","11","777","785","10.1107/S205322961601398X","","","0.71073","MoKα","","0.1678","0.0826","","","0.1973","0.229","","","","","","1.17","","","","has coordinates,has disorder,has Fobs","188941","2020-10-21","18:00:00",""
"2020607","19.63","0.003","61.387","0.01","10.422","0.0017","90","","90","","90","","12559","3","100","2","100","2","","","","","","","","6","F d d 2","F 2 -2d","43","","(μ-3,4-Diacetylhexa-2,4-diene-2,5-diolato-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis{[tris(3-neopentyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)borato]nickel(II)}","","- C58 H92 B2 N12 Ni2 O4 -","- C58 H92 B2 N12 Ni2 O4 -","- C464 H736 B16 N96 Ni16 O32 -","8","0.5","YP3119","Mikhalyova, Elena A.; Trofimenko, Swiatoslaw; Zeller, Matthias; Addison, Anthony W.; Pavlishchuk, Vitaly V.","New homodinuclear tris(3-alkylpyrazolyl)borate complexes of Co^II^ and Ni^II^ with a tetraacetylethane dianion as a bridging ligand","Acta Crystallographica Section C","2016","72","11","777","785","10.1107/S205322961601398X","","","0.71073","MoKα","","0.0324","0.0297","","","0.0695","0.0714","","","","","","1.024","","","","has coordinates,has Fobs","188941","2020-10-21","18:00:00",""
"2020608","8.4544","0.0008","15.0084","0.0014","10.6904","0.001","90","","95.975","0.002","90","","1349.1","0.2","100","0.5","100","0.5","","","","","","","","6","P 1 21 1","P 2yb","4","jonyj35","(Pentanenitrile-κ<i>N</i>)(trimethylphosphane-κ<i>P</i>)[tris(3,5-dimethylimidazol-1-yl)hydroborato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]rhodium(I)","","- C23 H40 B N7 P Rh -","- C23 H40 B N7 P Rh -","- C46 H80 B2 N14 P2 Rh2 -","2","1","YP3115","Jiao, Yunzhe; Brennessel, William W.; Jones, William D.","Nitrile coordination to rhodium does not lead to C—H activation","Acta Crystallographica Section C","2016","72","11","850","852","10.1107/S2053229616006859","","","0.71073","MoKα","","0.0908","0.053","","","0.0829","0.0964","","","","","","0.991","","","","has coordinates,has Fobs","188942","2020-10-21","18:00:00",""
"2020609","11.69","0.003","11.844","0.004","25.618","0.006","91.698","0.006","93.037","0.004","119.345","0.003","3081.2","1.5","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","(2,6-Dimethylphenolato-κ<i>O</i>)[hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato]nickel(II)","","- C35 H31 B N6 Ni O -","- C35 H31 B N6 Ni O -","- C140 H124 B4 N24 Ni4 O4 -","4","2","FO3002","Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.","Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides","Acta Crystallographica Section C","2016","72","11","791","796","10.1107/S2053229616001789","","","0.71073","MoKα","","0.0688","0.0446","","","0.1032","0.1147","","","","","","1.026","","","","has coordinates,has Fobs","188944","2020-10-21","18:00:00",""
"2020610","8.428","0.003","13.516","0.007","15.064","0.007","99.293","0.015","102.679","0.016","90.9","0.016","1649.8","1.3","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","(4-<i>tert</i>-Butylphenolato-κ<i>O</i>)[hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato]nickel(II)","","- C37 H35 B N6 Ni O -","- C37 H35 B N6 Ni O -","- C74 H70 B2 N12 Ni2 O2 -","2","1","FO3002","Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.","Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides","Acta Crystallographica Section C","2016","72","11","791","796","10.1107/S2053229616001789","","","0.71073","MoKα","","0.1053","0.0605","","","0.1309","0.1544","","","","","","1.007","","","","has coordinates,has disorder,has Fobs","188944","2020-10-21","18:00:00",""
"2020611","10.868","0.004","11.985","0.004","28.705","0.008","90","","90","","90","","3739","2","200","2","200","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","[Hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato](phenolato-κ<i>O</i>)(tetrahydrofuran-κ<i>O</i>)nickel(II) tetrahydrofuran monosolvate","","- C41 H43 B N6 Ni O3 -","- C41 H43 B N6 Ni O3 -","- C164 H172 B4 N24 Ni4 O12 -","4","1","FO3002","Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.","Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides","Acta Crystallographica Section C","2016","72","11","791","796","10.1107/S2053229616001789","","","0.71073","MoKα","","0.0324","0.0308","","","0.0814","0.083","","","","","","1.063","","","","has coordinates,has Fobs","188944","2020-10-21","18:00:00",""
"2020612","11.941","0.002","11.986","0.002","14.034","0.002","80.223","0.002","81.483","0.002","67.81","0.002","1825.1","0.5","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","Chlorido[hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato](3-phenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II) chloroform monosolvate","","- C37 H31 B Cl4 N8 Ni -","- C37 H31 B Cl4 N8 Ni -","- C74 H62 B2 Cl8 N16 Ni2 -","2","1","FO3002","Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.","Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides","Acta Crystallographica Section C","2016","72","11","791","796","10.1107/S2053229616001789","","","0.71073","MoKα","","0.0698","0.0547","","","0.1487","0.1632","","","","","","1.003","","","","has coordinates,has disorder,has Fobs","188944","2020-10-21","18:00:00",""
"2020613","8.505","0.005","13.071","0.008","13.531","0.008","79.484","0.009","78.356","0.006","87.112","0.009","1448.4","1.5","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","[Hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato](phenolato-κ<i>O</i>)nickel(II)","","- C33 H27 B N6 Ni O -","- C33 H27 B N6 Ni O -","- C66 H54 B2 N12 Ni2 O2 -","2","1","FO3002","Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.","Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides","Acta Crystallographica Section C","2016","72","11","791","796","10.1107/S2053229616001789","","","0.71073","MoKα","","0.0725","0.0681","","","0.2032","0.2054","","","","","","1.067","","","","has coordinates,has Fobs","188944","2020-10-21","18:00:00",""
"2020614","8.956","0.0011","15.7745","0.0016","28.455","0.003","90","","94.067","0.003","90","","4009.9","0.8","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Tetraphenylphosphonium tris(thiocyanato-κ<i>N</i>)[1,1,1-tris(pyridin-2-yl)ethane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(II)","","- C44 H35 Fe N6 P S3 -","- C44 H35 Fe N6 P S3 -","- C176 H140 Fe4 N24 P4 S12 -","4","1","YP3112","Ishida, Takayuki; Kanetomo, Takuya; Yamasaki, Masaru","An iron(II) complex tripodally chelated with 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour","Acta Crystallographica Section C","2016","72","11","797","801","10.1107/S2053229616004174","","","0.71073","MoKα","","0.0748","0.0566","","","0.1441","0.1583","","","","","","1.08","","","","has coordinates,has Fobs","188946","2020-10-21","18:00:00",""
"2020615","9.069","0.002","15.984","0.003","28.82","0.006","90","","93.316","0.018","90","","4170.7","1.5","296","","296","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Tetraphenylphosphonium tris(thiocyanato-κ<i>N</i>)[1,1,1-tris(pyridin-2-yl)ethane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(II)","","- C44 H35 Fe N6 P S3 -","- C44 H35 Fe N6 P S3 -","- C176 H140 Fe4 N24 P4 S12 -","4","1","YP3112","Ishida, Takayuki; Kanetomo, Takuya; Yamasaki, Masaru","An iron(II) complex tripodally chelated with 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour","Acta Crystallographica Section C","2016","72","11","797","801","10.1107/S2053229616004174","","","0.71073","MoKα","","0.1186","0.0338","","","0.0444","0.0507","","","","","","0.627","","","","has coordinates,has Fobs","188946","2020-10-21","18:00:00",""
"2020616","9.669","0.003","14.332","0.004","23.263","0.006","90","","97.809","0.005","90","","3193.8","1.6","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","[Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I)","","- C31 H42 B Fe N6 Tl -","- C31 H42 B Fe N6 Tl -","- C124 H168 B4 Fe4 N24 Tl4 -","4","1","FO3003","Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.","FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates","Acta Crystallographica Section C","2016","72","11","813","818","10.1107/S205322961601202X","","","0.71073","MoKα","","0.0477","0.0339","","","0.0701","0.0773","","","","","","1.016","","","","has coordinates,has Fobs","188948","2020-10-21","18:00:00",""
"2020617","21.4659","0.0009","15.7392","0.0007","17.27","0.0007","90","","97.87","0.002","90","","5779.8","0.4","200","2","200","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","[Ferrocenyltris(3-isopropylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I)","","- C28 H36 B Fe N6 Tl -","- C28 H36 B Fe N6 Tl -","- C224 H288 B8 Fe8 N48 Tl8 -","8","1","FO3003","Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.","FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates","Acta Crystallographica Section C","2016","72","11","813","818","10.1107/S205322961601202X","","","1.54178","CuKα","","0.0833","0.0608","","","0.1575","0.177","","","","","","1.041","","","","has coordinates,has Fobs","188948","2020-10-21","18:00:00",""
"2020618","10.3229","0.0019","18.362","0.003","16.642","0.003","90","","98.595","0.004","90","","3119","1","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Chlorido[ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]cobalt(II)","","- C31 H42 B Cl Co Fe N6 -","- C31 H42 B Cl Co Fe N6 -","- C124 H168 B4 Cl4 Co4 Fe4 N24 -","4","1","FO3003","Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.","FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates","Acta Crystallographica Section C","2016","72","11","813","818","10.1107/S205322961601202X","","","0.71073","MoKα","","0.078","0.0488","","","0.1012","0.1161","","","","","","1.04","","","","has coordinates,has Fobs","188948","2020-10-21","18:00:00",""
"2020619","10.015","0.006","27.481","0.007","15.483","","90","0.019","92.66","","90","","4257","3","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]iodidocobalt(II) benzene disolvate","","- C43 H54 B Co Fe I N6 -","- C43 H54 B Co Fe I N6 -","- C172 H216 B4 Co4 Fe4 I4 N24 -","4","1","FO3003","Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.","FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates","Acta Crystallographica Section C","2016","72","11","813","818","10.1107/S205322961601202X","","","0.71073","MoKα","","0.0362","0.0288","","","0.0672","0.0711","","","","","","1.031","","","","has coordinates,has disorder","188948","2020-10-21","18:00:00",""
"2020620","12.7937","0.0008","16.0612","0.001","14.7531","0.0009","90","","99.794","0.001","90","","2987.3","0.3","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[Ferrocenyltris(3-isopropylpyrazol-1-yl-κ<i>N</i>^2^)borato]iodidocobalt(II)","","- C28 H36 B Co Fe I N6 -","- C28 H36 B Co Fe I N6 -","- C112 H144 B4 Co4 Fe4 I4 N24 -","4","1","FO3003","Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.","FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates","Acta Crystallographica Section C","2016","72","11","813","818","10.1107/S205322961601202X","","","0.71073","MoKα","","0.0472","0.0323","","","0.0843","0.0933","","","","","","1.085","","","","has coordinates,has Fobs","188948","2020-10-21","18:00:00",""
"2020621","11.2742","0.001","22.304","0.003","14.4624","0.0003","90","","95.3065","0.0006","90","","3621.1","0.6","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis[tetrakis(3-methyl-1<i>H</i>-pyrazol-1-yl)borato]samarium(II)","","- C32 H40 B2 N16 Sm -","- C32 H40 B2 N16 Sm -","- C128 H160 B8 N64 Sm4 -","4","1","YP3122","Arikawa, Yasuhiro; Inada, Kei-ichiro; Onishi, Masayoshi","Side-on coordination mode of a pyrazolyl group in the structure of a divalent [Sm{B(3-Mepz)~4~}~2~] complex (3-Mepz is 3-methylpyrazol-1-yl)","Acta Crystallographica Section C","2016","72","11","838","841","10.1107/S2053229616011578","","","0.71069","MoKα","","0.0646","0.051","","","0.1097","0.1156","","","","","","1.138","","","","has coordinates,has Fobs","188949","2020-10-21","18:00:00",""
"2020622","14.761","0.003","11.358","0.002","20.73","0.004","90","","102.13","0.003","90","","3397.9","1.1","125","2","125","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Dichlorido(η^5^-cyclopentadienyl)[tris(1-<i>tert</i>-butyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-3-yl)borato-κ^3^<i>S</i>,<i>S</i>',<i>H</i>]zirconium(IV) benzene hemisolvate","","- C29 H42 B Cl2 N6 S3 Zr -","- C29 H42 B Cl2 N6 S3 Zr -","- C116 H168 B4 Cl8 N24 S12 Zr4 -","4","1","YP3125","Rong, Yi; Sambade, David; Parkin, Gerard","Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium","Acta Crystallographica Section C","2016","72","11","806","812","10.1107/S2053229616008925","","","0.71073","MoKα","","0.1456","0.058","","","0.0855","0.1062","","","","","","1.021","","","","has coordinates","188952","2020-10-21","18:00:00",""
"2020623","14.72","0.007","11.327","0.005","20.422","0.01","90","","102.593","0.007","90","","3323","3","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Dichlorido(η^5^-cyclopentadienyl)[tris(1-<i>tert</i>-butyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-3-yl)borato-κ^3^<i>S</i>,<i>S</i>',<i>H</i>]titanium(IV) benzene hemisolvate","","- C29 H42 B Cl2 N6 S3 Ti -","- C29 H42 B Cl2 N6 S3 Ti -","- C116 H168 B4 Cl8 N24 S12 Ti4 -","4","1","YP3125","Rong, Yi; Sambade, David; Parkin, Gerard","Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium","Acta Crystallographica Section C","2016","72","11","806","812","10.1107/S2053229616008925","","","0.71073","MoKα","","0.1719","0.0496","","","0.0763","0.0939","","","","","","0.678","","","","has coordinates,has disorder","188952","2020-10-21","18:00:00",""
"2020624","10.202","0.003","18.21","0.006","13.356","0.004","90","","90.814","0.005","90","","2481","1.3","150","2","150","2","","","","","","","","7","P 1 21 1","P 2yb","4","","[Bis(1-<i>tert</i>-butyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-3-yl)borato-κ^3^<i>S</i>,<i>S</i>',<i>H</i>]dichlorido(η^5^-cyclopentadienyl)zirconium(IV)","","- C19 H29 B Cl2 N4 S2 Zr -","- C19 H29 B Cl2 N4 S2 Zr -","- C76 H116 B4 Cl8 N16 S8 Zr4 -","4","2","YP3125","Rong, Yi; Sambade, David; Parkin, Gerard","Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium","Acta Crystallographica Section C","2016","72","11","806","812","10.1107/S2053229616008925","","","0.71073","MoKα","","0.0892","0.0558","","","0.1144","0.1291","","","","","","1.001","","","","has coordinates","188952","2020-10-21","18:00:00",""
"2020625","10.5741","0.0017","10.7222","0.0017","14.246","0.004","93.93","0.003","92.094","0.003","118.274","0.002","1414.7","0.5","125","2","125","2","","","","","","","","6","P -1","-P 1","2","","(1-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-imidazole-2-thione-κ<i>S</i>)(1-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-3-ido-κ^2^<i>N</i>^3^,<i>S</i>)dichlorido(η^5^-cyclopentadienyl)zirconium(IV) benzene monosolvate","","- C25 H34 Cl2 N4 S2 Zr -","- C25 H34 Cl2 N4 S2 Zr -","- C50 H68 Cl4 N8 S4 Zr2 -","2","1","YP3125","Rong, Yi; Sambade, David; Parkin, Gerard","Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium","Acta Crystallographica Section C","2016","72","11","806","812","10.1107/S2053229616008925","","","0.71073","MoKα","","0.0941","0.049","","","0.0855","0.0978","","","","","","1","","","","has coordinates","188952","2020-10-21","18:00:00",""
"2020626","23.1441","0.0013","23.1441","0.0013","23.1441","0.0013","90","","90","","90","","12397.1","1.2","150","2","150","2","","","","","","","","6","P a -3","-P 2ac 2ab 3","205","","Tribenzyl[tris(1-<i>tert</i>-butyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-3-yl)borato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>'']hafnium(IV) benzene tetrasolvate","","- C66 H79 B Hf N6 S3 -","- C65.9994 H78.9994 B Hf N6 S3 -","- C527.995 H631.995 B8 Hf8 N48 S24 -","8","0.333333","YP3125","Rong, Yi; Sambade, David; Parkin, Gerard","Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium","Acta Crystallographica Section C","2016","72","11","806","812","10.1107/S2053229616008925","","","0.71073","MoKα","","0.1233","0.0584","","","0.1745","0.1979","","","","","","1.051","","","","has coordinates,has disorder","188952","2020-10-21","18:00:00",""
"2020627","10.8792","0.0017","13.221","0.002","15.972","0.003","90","","96.899","0.002","90","","2280.7","0.7","113","2","113","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","[Chloro(Phenyltris(oxiazolynyl)borato)nickel(II)]","Ni(Ph-To)Cl","","- C21 H29 B Cl N3 Ni O3 -","- C21 H29 B Cl N3 Ni O3 -","- C84 H116 B4 Cl4 N12 Ni4 O12 -","4","1","","Takayama, Tomoaki; Nakazawa, Jun; Hikichi, Shiro","A pseudotetrahedral nickel(II) complex with a tridentate oxazoline-based scorpionate ligand: chlorido[tris(4,4-dimethyloxazolin-2-yl)phenylborato]nickel(II)","Acta Crystallographica Section C","2016","72","11","842","845","10.1107/S2053229616012183","","","0.71073","MoKα","","0.0291","0.0235","","","0.059","0.0612","","","","","","0.987","","","","has coordinates,has Fobs","188953","2020-10-21","18:00:00",""
"2020628","14.4909","0.0006","16.1418","0.0007","18.2891","0.0008","90","","97.687","0.001","90","","4239.5","0.3","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[[[bis[acetonitrilecadmium(II)]-μ-4-1,2,4,5-([2,2,2-tris(1<i>H</i>-pyrazol-1-yl)ethoxy]methyl}benzene] tetrakis(tetrafluoridoborate)]‒diethyl ether‒acetonitrile (1/2/2)],","","- C70 H86 B4 Cd2 F16 N28 O6 -","- C70 H86 B4 Cd2 F16 N28 O6 -","- C140 H172 B8 Cd4 F32 N56 O12 -","2","0.5","YP3121","Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.","A cadmium(II) coordination polymer formed from a third generation tetratopic tris(pyrazolyl)methane ligand","Acta Crystallographica Section C","2016","72","11","832","837","10.1107/S205322961600783X","","","0.71073","MoKα","","0.1128","0.0781","","","0.1646","0.1784","","","","","","1.135","","","","has coordinates,has disorder,has Fobs","188954","2020-10-21","18:00:00",""
"2020629","17.0187","0.0005","9.7329","0.0002","25.7877","0.0008","90","","90","","90","","4271.5","0.2","150","0.1","150","0.1","","","","","","","","5","P n a 21","P 2c -2n","33","","Tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide","","- C9 Br9 N6 O P -","- C9 Br9 N6 O P -","- C72 Br72 N48 O8 P8 -","8","2","YP3131","Nicolas, Emmanuel; Cheisson, Thibault; de Jong, G. Bas; Tazelaar, Cornelis G. J.; Slootweg, J. Chris","A new synthetic route to the electron-deficient ligand tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide","Acta Crystallographica Section C","2016","72","11","846","849","10.1107/S2053229616015035","","","0.71069","MoKα","","0.093","0.07","","","0.1488","0.1655","","","","","","1.109","","","","has coordinates,has Fobs","188956","2020-10-21","18:00:00",""
"2020630","6.9686","0.0001","11.8758","0.0002","15.1008","0.0002","98.249","0.002","95.337","0.002","102.467","0.002","1197.63","0.03","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Chlorido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold","","- C29 H24 Au Cl N2 -","- C29 H24 Au Cl N2 -","- C58 H48 Au2 Cl2 N4 -","2","1","FA3393","Tacke, Matthias; Dada, Oyinlola; O'Beirne, Cillian; Zhu, Xiangming; Müller-Bunz, Helge","The non-isomorphous crystal structures of NHC—Au—Cl and NHC—Au—Br (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)","Acta Crystallographica Section C","2016","72","11","857","860","10.1107/S2053229616015205","","","1.54184","CuKα","","0.0231","0.02","","","0.0469","0.0478","","","","","","1.074","","","","has coordinates,has Fobs","188957","2020-10-21","18:00:00",""
"2020631","7.0973","0.0002","15.3919","0.0003","45.4224","0.0006","87.896","0.002","87.876","0.002","89.871","0.002","4955.23","0.18","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bromido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold","","- C29 H24 Au Br N2 -","- C29 H24 Au Br N2 -","- C232 H192 Au8 Br8 N16 -","8","4","FA3393","Tacke, Matthias; Dada, Oyinlola; O'Beirne, Cillian; Zhu, Xiangming; Müller-Bunz, Helge","The non-isomorphous crystal structures of NHC—Au—Cl and NHC—Au—Br (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)","Acta Crystallographica Section C","2016","72","11","857","860","10.1107/S2053229616015205","","","1.54184","CuKα","","0.0791","0.0727","","","0.1478","0.1497","","","","","","1.303","","","","has coordinates,has Fobs","188957","2020-10-21","18:00:00",""
"2020632","8.234","0.004","11.872","0.009","14.212","0.007","104.37","0.03","94.85","0.1","96.85","0.08","1326.8","1.4","80","2","80","2","","","","","","","","5","P -1","-P 1","2","","5,10,15,20-tetrakis(3-cyanophenyl)porphyrinatocopper(II) nitrobenzene trisolvate","","- C66 H39 Cu N11 O6 -","- C66 H39 Cu N11 O6 -","- C66 H39 Cu N11 O6 -","1","0.5","YP3128","Seidel, Rüdiger W.; Goddard, Richard; Mayer-Gall, Thomas; Oppel, Iris M.","A synchrotron study of [5,10,15,20-tetrakis(3-cyanophenyl)porphyrinato-κ^4^<i>N</i>^5^,<i>N</i>^10^,<i>N</i>^15^,<i>N</i>^20^]copper(II) nitrobenzene trisolvate at 80K","Acta Crystallographica Section C","2016","72","11","861","866","10.1107/S2053229616015515","","","0.56305","synchrotron","","0.0529","0.049","","","0.1273","0.1297","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","188939","2020-10-21","18:00:00",""
"2020633","7.9688","0.0005","12.5553","0.0008","32.4903","0.0018","90","","90","","90","","3250.7","0.3","200","2","200","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","5,6-Dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole","","- C20 H18 N4 -","- C20 H18 N4 -","- C160 H144 N32 -","8","1","YP3132","Geiger, David K.; DeStefano, Matthew R.","Conformational differences and intermolecular C—H···N interactions in three polymorphs of a bis(pyridinyl)-substituted benzimidazole","Acta Crystallographica Section C","2016","72","11","867","874","10.1107/S2053229616015837","","","0.71073","MoKa","","0.0574","0.0507","","","0.1341","0.1385","","","","","","1.102","","","","has coordinates,has Fobs","188945","2020-10-21","18:00:00",""
"2020634","6.192","0.0018","8.214","0.003","16.488","0.005","85.335","0.009","85.257","0.009","85.774","0.009","831.1","0.5","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","5,6-Dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole","","- C20 H18 N4 -","- C20 H18 N4 -","- C40 H36 N8 -","2","1","YP3132","Geiger, David K.; DeStefano, Matthew R.","Conformational differences and intermolecular C—H···N interactions in three polymorphs of a bis(pyridinyl)-substituted benzimidazole","Acta Crystallographica Section C","2016","72","11","867","874","10.1107/S2053229616015837","","","0.71073","MoKa","","0.0905","0.061","","","0.1671","0.1964","","","","","","1.062","","","","has coordinates,has Fobs","188945","2020-10-21","18:00:00",""
"2020637","8.0598","0.0007","12.3474","0.0013","13.4484","0.001","100.996","0.007","98.101","0.007","103.659","0.008","1252.1","0.2","294","2","294","2","","","","","","","","6","P -1","-P 1","2","","3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate","","- C23 H19 Cl2 N5 O5 S2 -","- C23 H19 Cl2 N5 O5 S2 -","- C46 H38 Cl4 N10 O10 S4 -","2","1","","Freire, Eleonora; Polla, Griselda; Baggio, Ricardo","Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms","Acta Crystallographica Section C","2016","72","11","910","916","10.1107/S2053229616016090","","","0.71073","MoKα","","0.0992","0.0574","","","0.138","0.1662","","","","","","1.002","","","","has coordinates,has disorder,has Fobs","194474","2020-10-21","18:00:00",""
"2020638","8.5368","0.0004","12.31","0.0008","12.9348","0.0008","64.689","0.006","86.474","0.005","77.23","0.005","1197.57","0.14","294","2","294","2","","","","","","","","6","P -1","-P 1","2","","3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate","","- C23 H17 Cl2 N5 O4 S2 -","- C23 H17 Cl2 N5 O4 S2 -","- C46 H34 Cl4 N10 O8 S4 -","2","1","","Freire, Eleonora; Polla, Griselda; Baggio, Ricardo","Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms","Acta Crystallographica Section C","2016","72","11","910","916","10.1107/S2053229616016090","","","0.71073","MoKα","","0.068","0.0452","","","0.1032","0.1178","","","","","","1.031","","","","has coordinates,has Fobs","188938","2020-10-21","18:00:00",""
"2020639","16.4815","0.0009","24.8758","0.0014","39.975","0.002","90","","90.0317","0.0019","90","","16389.4","1.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 4-(9<i>H</i>-carbazol-9-yl)benzoate","","- C21 H17 N O2 -","- C21 H17 N O2 -","- C840 H680 N40 O80 -","40","10","YF3109","Lifshits, Liubov M.; Singh, Varun; Zeller, Matthias; Klosterman, Jeremy K.","Ethyl 4-(9<i>H</i>-carbazol-9-yl)benzoate: fivefold superstructure with ten crystallographically independent molecules refined from a twinned crystal","Acta Crystallographica Section C","2016","72","11","901","909","10.1107/S2053229616015825","","","1.54178","CuKα","","0.1052","0.0893","","","0.2265","0.2392","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","188943","2020-10-21","18:00:00",""
"2020640","12.4659","0.0015","14.4336","0.0017","11.849","0.0015","90","","115.366","0.002","90","","1926.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[(μ-benzene-1,2-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^){μ-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}cobalt(II)]","","- C22 H18 Co N4 O4 -","- C22 H18 Co N4 O4 -","- C88 H72 Co4 N16 O16 -","4","1","OV3080","Liu, Ping; Liu, Qiuxia; Zhao, Ning; An, Caixia; Lian, Zhaoxun","Structure and third-order nonlinear optical properties of the two-dimensional Co^II^ coordination polymer [Co(1,2-BIB)(PA)]~<i>n~</i> {1,2-BIB is 1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene and H~2~PA is phthalic acid}","Acta Crystallographica Section C","2016","72","11","890","894","10.1107/S2053229616015928","","","0.71073","MoKα","","0.0469","0.0332","","","0.0802","0.0868","","","","","","1.024","","","","has coordinates,has Fobs","188947","2020-10-21","18:00:00",""
"2020641","14.7254","0.0003","5.8819","0.0001","21.151","0.0005","90","","99.321","0.001","90","","1807.77","0.06","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxycarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate","","- C21 H18 O9 -","- C21 H18 O9 -","- C84 H72 O36 -","4","1","LY3039","Tamboli, Majid I.; Krishanaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S.","Engineering crystals that facilitate the acyl-transfer reaction: insight from a comparison of the crystal structures of <i>my</i>o-inositol-1,3,5-orthoformate-derived benzoates and carbonates","Acta Crystallographica Section C","2016","72","11","875","881","10.1107/S205322961601603X","","","0.71073","MoKα","","0.0442","0.0396","","","0.0985","0.1023","","","","","","1.029","","","","has coordinates,has Fobs","188950","2020-10-21","18:00:00",""
"2020642","14.5888","0.0007","6.044","0.0003","21.5364","0.0012","90","","100.216","0.002","90","","1868.86","0.17","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxythiocarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate","","- C21 H18 O8 S -","- C21 H18 O8 S -","- C84 H72 O32 S4 -","4","1","","Tamboli, Majid I.; Krishanaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S.","Engineering crystals that facilitate the acyl-transfer reaction: insight from a comparison of the crystal structures of <i>my</i>o-inositol-1,3,5-orthoformate-derived benzoates and carbonates","Acta Crystallographica Section C","2016","72","11","875","881","10.1107/S205322961601603X","","","0.71073","MoKα","","0.091","0.0559","","","0.1071","0.1158","","","","","","1.044","","","","has coordinates,has Fobs","188950","2020-10-21","18:00:00",""
"2020643","7.835","0.003","8.105","0.003","15.881","0.004","97.03","0.03","90.21","0.03","90.15","0.03","1000.9","0.6","295","","295","","","","","","","","","5","P -1","-P 1","2","","2-Amino-4-methyl-3-nitropyridinium hydrogen sulfate","","- C6 H9 N3 O6 S -","- C6 H9 N3 O6 S -","- C24 H36 N12 O24 S4 -","4","2","KU3189","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives","Acta Crystallographica Section C","2016","72","11","882","889","10.1107/S2053229616016004","","","0.71073","MoKα","","0.0832","0.0512","","","0.1169","0.1396","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","188951","2020-10-21","18:00:00",""
"2020644","10.557","0.004","13.632","0.004","12.211","0.004","90","","97.12","0.03","90","","1743.8","1","295","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(2-amino-4-methyl-3-nitropyridinium) sulfate","","- C12 H16 N6 O8 S -","- C12 H16 N6 O8 S -","- C48 H64 N24 O32 S4 -","4","0.5","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives","Acta Crystallographica Section C","2016","72","11","882","889","10.1107/S2053229616016004","","","0.71073","MoKα","","0.0522","0.0408","","","0.1108","0.1203","","","","","","1.071","","","","has coordinates,has Fobs","188951","2020-10-21","18:00:00",""
"2020645","8.029","0.003","10.645","0.004","11.541","0.004","82.95","0.03","87.95","0.03","67.93","0.03","907.1","0.6","295","","295","","","","","","","","","5","P -1","-P 1","2","","2-Amino-3-methylpyridinium hydrogen sulfate","","- C6 H10 N2 O4 S -","- C6 H10 N2 O4 S -","- C24 H40 N8 O16 S4 -","4","2","","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives","Acta Crystallographica Section C","2016","72","11","882","889","10.1107/S2053229616016004","","","0.71073","MoKα","","0.0865","0.0482","","","0.1142","0.1386","","","","","","1.016","","","","has coordinates,has Fobs","188951","2020-10-21","18:00:00",""
"2020646","10.909","0.004","10.7","0.004","14.267","0.004","90","","110.34","0.03","90","","1561.5","1","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(2-amino-3-methylpyridinium) sulfate monohydrate","","- C12 H20 N4 O5 S -","- C12 H20 N4 O5 S -","- C48 H80 N16 O20 S4 -","4","1","KU3189","Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam","Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives","Acta Crystallographica Section C","2016","72","11","882","889","10.1107/S2053229616016004","","","0.71073","MoKα","","0.0782","0.0452","","","0.0982","0.1155","","","","","","1.031","","","","has coordinates,has Fobs","188951","2020-10-21","18:00:00",""
"2020647","8.8547","0.0006","9.9689","0.0007","12.9721","0.001","97.005","0.001","97.885","0.001","90.929","0.001","1125.14","0.14","223.15","","223.15","","","","","","","","","6","P -1","-P 1","2","","Poly[(ethane-1,2-diol-κ<i>O</i>)(μ-sulfato-κ^2^<i>O</i>:<i>O</i>'){μ~3~-1,3,5-tris[(1<i>H</i>-imidazol-1-yl)methyl]benzene-κ^3^<i>N</i>:<i>N</i>':<i>N</i>''}manganese(II)]","","- C20 H24 Mn N6 O6 S -","- C20 H24 Mn N6 O6 S -","- C40 H48 Mn2 N12 O12 S2 -","2","1","WQ3123","Lu, Xin-Hua; Zhong, Kai-Long","A new three-dimensional manganese(II) coordination polymer based on the 1,3,5-tris[(1<i>H</i>-imidazol-1-yl)methyl]benzene ligand","Acta Crystallographica Section C","2016","72","11","895","900","10.1107/S2053229616015965","","","0.71073","MoKα","","0.0481","0.0368","","","0.0897","0.0962","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","188955","2020-10-21","18:00:00",""
"2020648","11.498","0.002","11.715","0.002","17.071","0.003","90","","90","","90","","2299.4","0.7","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Bis{1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}dibromidozinc(II)","","- C20 H18 Br2 N10 Zn -","- C20 H18 Br2 N10 Zn -","- C80 H72 Br8 N40 Zn4 -","4","0.5","","Liu, Chun-Li; Wei, Xu; Huang, Qiu-Ying; Meng, Xiang-Ru","Syntheses, structures and properties of two new isostructural zinc(II) complexes based on 1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole","Acta Crystallographica Section C","2016","72","11","917","922","10.1107/S2053229616016430","","","0.71073","MoKα","","0.0519","0.0416","","","0.0781","0.0822","","","","","","1.124","","","","has coordinates,has Fobs","187709","2020-10-21","18:00:00",""
"2020649","11.729","0.002","11.853","0.002","17.563","0.004","90","","90","","90","","2441.7","0.8","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Bis{1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}diiodidozinc(II)","","- C20 H18 I2 N10 Zn -","- C20 H18 I2 N10 Zn -","- C80 H72 I8 N40 Zn4 -","4","0.5","","Liu, Chun-Li; Wei, Xu; Huang, Qiu-Ying; Meng, Xiang-Ru","Syntheses, structures and properties of two new isostructural zinc(II) complexes based on 1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole","Acta Crystallographica Section C","2016","72","11","917","922","10.1107/S2053229616016430","","","0.71073","MoKα","","0.0362","0.0322","","","0.0618","0.0638","","","","","","1.143","","","","has coordinates,has Fobs","187709","2020-10-21","18:00:00",""
"2020653","12.3897","0.0003","8.794","0.0003","17.1791","0.0006","90","","108.369","0.003","90","","1776.38","0.1","170","2","170","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine","","- C24 H16 N4 -","- C24 H16 N4 -","- C96 H64 N16 -","4","1","WQ3124","Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo","Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine","Acta Crystallographica Section C","2016","72","12","932","938","10.1107/S2053229616016533","","","0.71073","MoKα","","0.0663","0.0443","","","0.1056","0.1228","","","","","","1.023","","","","has coordinates,has Fobs","189967","2020-10-21","18:00:00",""
"2020654","10.8873","0.0012","11.4736","0.0012","13.4521","0.0015","87.806","0.003","88.438","0.003","69.247","0.003","1570","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Bis(3-amino-4-carboxybenzenesulfonato-κ<i>O</i>^1^)diaquabis{<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide-κ<i>N</i>}cadmium(II)‒<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide‒water (1/1/4)","","- C56 H66 Cd N14 O22 S2 -","- C56 H66 Cd N14 O22 S2 -","- C56 H66 Cd N14 O22 S2 -","1","0.5","YF3111","Yuan, Gan-Yin; Zhang, Lei; Wang, Meng-Jie; Zhang, Kou-Lin","Synthesis and characterization of a cadmium(II)‒organic supramolecular coordination compound based on the multifunctional 2-amino-5-sulfobenzoic acid ligand","Acta Crystallographica Section C","2016","72","12","939","946","10.1107/S2053229616016326","","","0.71073","MoKα","","0.0377","0.0305","","","0.0754","0.0792","","","","","","0.948","","","","has coordinates,has Fobs","189968","2020-10-21","18:00:00",""
"2020655","36.3376","0.0018","9.6778","0.0003","9.4818","0.0005","90","","93.86","0.004","90","","3326.9","0.3","296","","296","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis{μ-2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>}bis(μ-2,5-dimethylpyrazine-κ^2^<i>N</i>:<i>N</i>')silver(I)","","- C34 H28 Ag2 Cl4 N4 O4 -","- C34 H28 Ag2 Cl4 N4 O4 -","- C136 H112 Ag8 Cl16 N16 O16 -","4","0.5","LF3042","Hamamci Alisir, Sevim; Dege, Necmi","A new antibacterial silver(I) complex incorporating 2,5-dimethylpyrazine and the anti-inflammatory diclofenac","Acta Crystallographica Section C","2016","72","12","947","951","10.1107/S2053229616017009","","","0.71073","MoKα","","0.0475","0.0331","","","0.078","0.0817","","","","","","0.93","","","","has coordinates,has Fobs","189971","2020-10-21","18:00:00",""
"2020656","8.766","0.0003","12.2655","0.0004","16.4903","0.0006","90","","90","","90","","1773.03","0.11","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane","","- C20 H6 I2 N4 -","- C20 H6 I2 N4 -","- C80 H24 I8 N16 -","4","1","YO3023","Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S.","Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene","Acta Crystallographica Section C","2016","72","12","923","931","10.1107/S2053229616016387","","","0.71073","MoKα","","0.0197","0.0189","","","0.0447","0.045","","","","","","1.167","","","","has coordinates,has Fobs","189972","2020-10-21","18:00:00",""
"2020657","13.7727","0.0009","8.5843","0.0005","20.5752","0.0013","90","","105.115","0.003","90","","2348.4","0.3","273","2","273","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒anthracene (2/1)","","- C27 H11 I2 N4 -","- C27 H11 I2 N4 -","- C108 H44 I8 N16 -","4","1","","Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S.","Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene","Acta Crystallographica Section C","2016","72","12","923","931","10.1107/S2053229616016387","","","0.71073","MoKα","","0.0357","0.0277","","","0.0687","0.0734","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","189972","2020-10-21","18:00:00",""
"2020658","8.7758","0.0013","12.0214","0.0017","13.3155","0.0019","66.461","0.007","74.489","0.007","74.462","0.007","1220.2","0.3","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒pyrene (2/1)","","- C28 H11 I2 N4 -","- C28 H11 I2 N4 -","- C56 H22 I4 N8 -","2","1","","Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S.","Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene","Acta Crystallographica Section C","2016","72","12","923","931","10.1107/S2053229616016387","","","0.71073","MoKα","","0.0404","0.0333","","","0.0804","0.0852","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","189972","2020-10-21","18:00:00",""
"2020659","8.615","0.002","11.631","0.003","12.45","0.003","80.247","0.009","74.695","0.009","70.392","0.008","1129","0.5","273","2","273","2","","","","","","","","5","P -1","-P 1","2","","11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒tetrathiafulvalene (2/1)","","- C46 H16 I4 N8 S4 -","- C46 H16 I4 N8 S4 -","- C46 H16 I4 N8 S4 -","1","0.5","","Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S.","Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene","Acta Crystallographica Section C","2016","72","12","923","931","10.1107/S2053229616016387","","","0.71073","MoKα","","0.0442","0.0406","","","0.1012","0.1036","","","","","","1.036","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2020660","14.8441","0.0012","13.2872","0.0011","21.0311","0.0015","90","","105.191","0.003","90","","4003.2","0.5","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","Bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenolate 2,4-dichlorophenol tetrahydrofuran disolvate","","- C34 H50 Cl6 N2 O5 -","- C34 H50 Cl6 N2 O5 -","- C136 H200 Cl24 N8 O20 -","4","0.5","KY3103","Cai, Xiao-Qing; Tian, Bei; Zhang, Jian-Nan; Jin, Zhi-Min","The hydrogen-bonded complex bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenol‒2,4-dichlorophenolate tetrahydrofuran disolvate containing a chiral <i>R</i>~5~^3^(10) hydrogen-bonded ring as a supramolecular synthon","Acta Crystallographica Section C","2016","72","10","720","723","10.1107/S2053229616013577","","","0.71073","MoKα","","0.0735","0.0601","","","0.1577","0.1611","","","","","","0.934","","","","has coordinates,has disorder,has Fobs","187986","2020-10-21","18:00:00",""
"2020663","13.4679","0.0004","7.6319","0.0002","19.1397","0.0006","90","","90.24","0.001","90","","1967.27","0.1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Trihydroxonium enneabromidodiantimonate(III)","","- Br9 H9 O3 Sb2 -","- Br9 H9 O3 Sb2 -","- Br36 H36 O12 Sb8 -","4","1","YO3024","Chang, Jen-Hui; Doert, Thomas; Ruck, Michael","(H~3~O)~3~Sb~2~Br~9~: the first member of the <i>M</i>~3~<i>E</i>~2~<i>X</i>~9~ structure family with oxonium cations","Acta Crystallographica Section C","2016","72","12","966","970","10.1107/S2053229616017198","","","0.71073","MoKα","","0.0391","0.0256","","","0.0542","0.058","","","","","","1.017","","","","has coordinates,has Fobs","189966","2020-10-21","18:00:00",""
"2020664","9.713","0.002","10.334","0.002","14.717","0.003","96.909","0.006","101.43","0.007","110.323","0.006","1328.7","0.5","296","","296","","","","","","","","","5","P -1","-P 1","2","","Poly[bis(1-benzyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)tris(μ-cyanido-κ^2^<i>C</i>:<i>N</i>)(cyanido-κ<i>C</i>)disilver(I)zinc(II)]","","- C24 H20 Ag2 N8 Zn -","- C24 H20 Ag2 N8 Zn -","- C48 H40 Ag4 N16 Zn2 -","2","1","UK3130","Krinchampa, Pattiya; Chainok, Kittipong; Phengthaisong, Siriporn; Youngme, Sujittra; Kielar, Filip; Wannarit, Nanthawat","A novel one-dimensional double-chain-like Zn^II^ coordination polymer: poly[bis(1-benzyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)tris(μ-cyanido-κ^2^<i>C</i>:<i>N</i>)(cyanido-κ<i>C</i>)disilver(I)zinc(II)]","Acta Crystallographica Section C","2016","72","12","960","965","10.1107/S2053229616017502","","","0.71073","MoKα,0.71073","","0.0342","0.0266","","","0.0689","0.0721","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","189970","2020-10-21","18:00:00",""
"2020665","30.904","0.005","9.3351","0.0016","14.353","0.002","90","","90.222","0.003","90","","4140.7","1.1","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","2","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0681","0.06","","","0.1535","0.16","","","","","","1.048","","","","has coordinates,has Fobs","189969","2020-10-21","18:00:00",""
"2020666","30.92","0.003","9.3363","0.0009","14.3462","0.0014","90","","90.314","0.002","90","","4141.4","0.7","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","2","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.086","0.0662","","","0.1766","0.1967","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020667","30.975","0.002","9.3542","0.0007","14.3524","0.001","90","","90.149","0.0014","90","","4158.5","0.5","160","0.1","160","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","2","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0733","0.054","","","0.1345","0.1508","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020668","30.9991","0.0017","9.3611","0.0005","14.3546","0.0008","90","","90.0906","0.0012","90","","4165.5","0.4","163","0.1","163","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","2","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0743","0.0529","","","0.1326","0.1502","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020669","31.0071","0.0016","9.3634","0.0005","14.3544","0.0007","90","","90.0656","0.001","90","","4167.5","0.4","164","0.1","164","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","2","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0775","0.0542","","","0.1284","0.1458","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020670","31.0109","0.0019","9.3651","0.0006","14.3551","0.0009","90","","90","","90","","4169","0.5","165","0.1","165","0.1","","","","","","","","4","P c c n","-P 2ab 2ac","56","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","1","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0812","0.06","","","0.1499","0.1667","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020671","31.0133","0.0015","9.3657","0.0005","14.354","0.0007","90","","90","","90","","4169.3","0.4","166","0.1","166","0.1","","","","","","","","4","P c c n","-P 2ab 2ac","56","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","1","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0775","0.0616","","","0.1447","0.1588","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020672","31.0259","0.0015","9.3706","0.0004","14.3567","0.0007","90","","90","","90","","4173.9","0.3","170","0.1","170","0.1","","","","","","","","4","P c c n","-P 2ab 2ac","56","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","1","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0771","0.0609","","","0.1458","0.1613","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020673","31.3604","0.0017","9.5095","0.0005","14.4182","0.0008","90","","90","","90","","4299.8","0.4","300","0.1","300","0.1","","","","","","","","4","P c c n","-P 2ab 2ac","56","Hexamethylenetetramine bis(<i>o</i>-toluic acid)","Hexamethylenetetramine‒2-methylbenzoic acid (1/2)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C176 H224 N32 O32 -","8","1","EG3207","Chia, Tze Shyang; Quah, Ching Kheng","Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder","Acta Crystallographica Section C","2016","72","12","971","980","10.1107/S2053229616016831","","","0.71073","MoKα","","0.0825","0.0693","","","0.198","0.2189","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","189969","2020-10-21","18:00:00",""
"2020674","14.113","0.0002","12.2433","0.0002","18.8793","0.0002","90","","105.68","0.001","90","","3140.75","0.08","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Trimethylazanium 2-[(2-carboxyphenyl)disulfanyl]benzoate 2,2'-(disulfanediyl)dibenzoic acid monosolvate","","- C31 H29 N O8 S4 -","- C31 H29 N O8 S4 -","- C124 H116 N4 O32 S16 -","4","1","YO3027","Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying","Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine","Acta Crystallographica Section C","2016","72","12","981","989","10.1107/S2053229616017861","","","0.71073","MoKα","","0.0644","0.0505","","","0.1368","0.148","","","","","","1.04","","","","has coordinates,has Fobs","189973","2020-10-21","18:00:00",""
"2020675","31.7088","0.001","11.5254","0.0003","23.2263","0.0008","90","","123.43","0.003","90","","7083.9","0.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrakis(trimethylazanium) bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} 2,2'-(disulfanediyl)dibenzoate 2,2'-(disulfanediyl)dibenzoic acid monosolvate","","- C68 H76 N4 O16 S8 -","- C68 H76 N4 O16 S8 -","- C272 H304 N16 O64 S32 -","4","0.5","","Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying","Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine","Acta Crystallographica Section C","2016","72","12","981","989","10.1107/S2053229616017861","","","0.71073","MoKα","","0.0842","0.0564","","","0.1665","0.1977","","","","","","1.282","","","","has coordinates,has Fobs","189973","2020-10-21","18:00:00",""
"2020676","13.5363","0.0004","12.1071","0.0003","22.1248","0.0006","90","","96.532","0.002","90","","3602.39","0.17","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Trimethylazanium 2-[(2-carboxyphenyl)disulfanyl]benzoate","","- C17 H19 N O4 S2 -","- C17 H19 N O4 S2 -","- C136 H152 N8 O32 S16 -","8","1","","Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying","Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine","Acta Crystallographica Section C","2016","72","12","981","989","10.1107/S2053229616017861","","","0.71073","MoKα","","0.07","0.0423","","","0.1003","0.1142","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","189973","2020-10-21","18:00:00",""
"2020677","10.4898","0.0011","11.3067","0.0012","12.737","0.0013","76.033","0.001","66.454","0.001","81.772","0.001","1342.1","0.2","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","Bis{μ-2-[(2,6-diisopropylphenyl)iminomethyl]phenolato}-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[(hexamethyldisilazido-κ<i>N</i>)magnesium(II)]","","- C50 H80 Mg2 N4 O2 Si4 -","- C50 H80 Mg2 N4 O2 Si4 -","- C50 H80 Mg2 N4 O2 Si4 -","1","0.5","QS3059","Rood, Jeffrey A.; Landis, Ashley M.; Forster, Daniel R.; Goldkamp, Timothy; Oliver, Allen G.","Solvent dependence of the solid-state structures of salicylaldiminate magnesium amide complexes","Acta Crystallographica Section C","2016","72","12","990","996","10.1107/S2053229616018593","","","0.71073","MoKα","","0.035","0.0306","","","0.0997","0.1026","","","","","","1.588","","","","has coordinates,has Fobs","189964","2020-10-21","18:00:00",""
"2020678","31.633","0.004","13.4541","0.0015","17.467","0.003","90","","122.934","0.003","90","","6239.2","1.5","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","{2,4-Di-<i>tert-butyl</i>-6-[(2,6-diisopropylphenyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis(pyridine-κ<i>N</i>)magnesium(II) toluene monosolvate","","- C69 H91 Mg N5 O2 -","- C69 H91 Mg N5 O2 -","- C276 H364 Mg4 N20 O8 -","4","0.5","","Rood, Jeffrey A.; Landis, Ashley M.; Forster, Daniel R.; Goldkamp, Timothy; Oliver, Allen G.","Solvent dependence of the solid-state structures of salicylaldiminate magnesium amide complexes","Acta Crystallographica Section C","2016","72","12","990","996","10.1107/S2053229616018593","","","0.71073","MoKα","","0.0835","0.0524","","","0.1176","0.1361","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","189964","2020-10-21","18:00:00",""
"2020679","17.0284","0.001","7.8695","0.0003","22.0555","0.0015","90","","126.512","0.004","90","","2375.5","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Furosemide <i>N</i>,<i>N</i>-dimethylacetamide disolvate","4-Chloro-2-[(furan-2-yl)methylamino]-5-sulfamoylbenzoic acid <i>N</i>,<i>N</i>-dimethylacetamide disolvate","","- C20 H29 Cl N4 O7 S -","- C20 H29 Cl N4 O7 S -","- C80 H116 Cl4 N16 O28 S4 -","4","1","SK3641","Beloborodova, Alina A.; Minkov, Vasily S.; Boldyreva, Elena V.","A new solvate of furosemide with dimethylacetamide","Acta Crystallographica Section C","2016","72","12","997","1001","10.1107/S2053229616018398","","","0.71073","MoKα","","0.0605","0.0364","","","0.082","0.0889","","","","","","0.987","","","","has coordinates,has disorder,has Fobs","189965","2020-10-21","18:00:00",""
"2020680","13.861","0.003","10.521","0.002","18.634","0.004","90","","90","","90","","2717.4","1","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","<i>catena</i>-Poly[[[bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole-κ<i>N</i>^3^}zinc(II)]-μ-hexane-1,6-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^] monohydrate]","","- C24 H26 N12 O5 Zn -","- C24 H26 N12 O5 Zn -","- C96 H104 N48 O20 Zn4 -","4","0.5","","Liu, Chun-Li; Huang, Qiu-Ying; Meng, Xiang-Ru","A one-dimensional zinc(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole and adipate","Acta Crystallographica Section C","2016","72","12","1002","1006","10.1107/S205322961601874X","","","0.71073","MoKα","","0.0563","0.0524","","","0.1211","0.1234","","","","","","1.267","","","","has coordinates,has Fobs","188788","2020-10-21","18:00:00",""
"2020681","7.8651","0.0003","9.2595","0.0003","14.7958","0.0005","90","","101.151","0.001","90","","1057.19","0.06","100","0.2","100","0.2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium iodide","","- C8 H9 F3 I N O -","- C8 H9 F3 I N O -","- C32 H36 F12 I4 N4 O4 -","4","1","KU3190","Lu, Norman; Alagesan, Mani; Ho, Chi-Liang; Wei, Rong-Jyun; Kung, Chih-Chieh; Chang, Jung-Shan; Wen, Yuh-Sheng; Liu, Ling-Kang","New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium halide salts","Acta Crystallographica Section C","2016","72","12","1007","1011","10.1107/S2053229616018428","","","0.71073","MoKα","","0.0125","0.0124","","","0.0279","0.0279","","","","","","1.213","","","","has coordinates,has Fobs","188789","2020-10-21","18:00:00",""
"2020682","9.2236","0.0003","13.5704","0.0005","15.86","0.0005","90","","90","","90","","1985.16","0.12","100","0.2","100","0.2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium chloride","","- C8 H9 Cl F3 N O -","- C8 H9 Cl F3 N O -","- C64 H72 Cl8 F24 N8 O8 -","8","1","","Lu, Norman; Alagesan, Mani; Ho, Chi-Liang; Wei, Rong-Jyun; Kung, Chih-Chieh; Chang, Jung-Shan; Wen, Yuh-Sheng; Liu, Ling-Kang","New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium halide salts","Acta Crystallographica Section C","2016","72","12","1007","1011","10.1107/S2053229616018428","","","0.71073","MoKα","","0.0309","0.0249","","","0.0592","0.0636","","","","","","1.049","","","","has coordinates,has Fobs","188789","2020-10-21","18:00:00",""
"2311850","11.9879","0.0004","19.1972","0.0006","17.072","0.0006","90","","90.542","0.003","90","","3928.7","0.2","175","","175","","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>rac</i>-<i>N</i>-<i>tert</i>-Butyl-<i>N</i>',<i>N</i>''-dicyclohexyl-<i>N</i>''-methylphosphoric triamide","","- C17 H36 N3 O P -","- C17 H36 N3 O P -","- C136 H288 N24 O8 P8 -","8","4","FP3025","Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie","Syntheses and structures of four new mixed-amide phosphoric triamides.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 3","251","259","10.1107/S2053229616001595","","","0.71073","MoKα","","0.1133","0.096","","0.1199","0.1131","0.1184","","","","","","1.0883","","","","has coordinates,has disorder","246139","2020-10-21","18:00:00",""
"2311851","10.9207","0.0004","24.0557","0.0007","24.3993","0.0008","90","","98.98","0.003","90","","6331.3","0.4","175","","175","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>rac</i>-<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>'-methyl-<i>N</i>''-(<i>p</i>-tolyl)phosphoric triamide","","- C20 H34 N3 O P -","- C20 H34 N3 O P -","- C240 H408 N36 O12 P12 -","12","3","FP3025","Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie","Syntheses and structures of four new mixed-amide phosphoric triamides.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 3","251","259","10.1107/S2053229616001595","","","0.71073","MoKα","","0.0851","0.0577","","0.1577","0.1421","0.1515","","","","","","0.903","","","","has coordinates","246139","2020-10-21","18:00:00",""
"2311852","21.9179","0.001","8.9546","0.0004","20.3544","0.0014","90","","90","","90","","3994.9","0.4","175","","175","","","","","","","","","5","P n a 21","P 2c -2n","33","","<i>N</i>,<i>N</i>',<i>N</i>''-Tricyclohexyl-<i>N</i>''-methylphosphoric triamide","","- C19 H38 N3 O P2 -","- C19 H38 N3 O P -","- C152 H304 N24 O8 P8 -","8","2","FP3025","Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie","Syntheses and structures of four new mixed-amide phosphoric triamides.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 3","251","259","10.1107/S2053229616001595","","","0.71073","MoKα","","0.146","0.124","","0.3318","0.3133","0.3261","","","","","","1.2148","","","","has coordinates","246139","2020-10-21","18:00:00",""
"2311853","6.3318","0.0003","10.3065","0.0005","23.1616","0.001","90","","90","","90","","1511.5","0.12","175","","175","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","2-[Cyclohexyl(methyl)amino]-5,5-dimethyl-1,3,2λ^5^-diazaphosphinan-2-one","","- C12 H26 N3 O P -","- C12 H26 N3 O P -","- C48 H104 N12 O4 P4 -","4","1","FP3025","Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie","Syntheses and structures of four new mixed-amide phosphoric triamides.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 3","251","259","10.1107/S2053229616001595","","","0.71073","MoKα","","0.0625","0.0485","","0.1244","0.1086","0.1207","","","","","","0.9665","","","","has coordinates","246139","2020-10-21","18:00:00",""
"2311854","5.0425","0.0002","9.0386","0.0003","10.1045","0.0004","91.6608","0.001","97.6593","0.001","101.081","0.001","447.21","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","(<i>E</i>)-3-Benzylidenepyrrolidine-2,5-dione","","- C11 H9 N O2 -","- C11 H9 N O2 -","- C22 H18 N2 O4 -","2","1","","Schirmer, Marie Luis; Spannenberg, Anke; Werner, Thomas","Highly functionalized alkenes produced from base-free organocatalytic Wittig reactions: (E)-3-benzylidenepyrrolidine-2,5-dione, (E)-3-benzylidene-1-methylpyrrolidine-2,5-dione and (E)-3-benzylidene-1-tert-butylpyrrolidine-2,5-dione.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 6","504","508","10.1107/S2053229616008159","","","0.71073","MoKα","","0.0459","0.0391","","","0.1042","0.1097","","","","","","1.056","","","","has coordinates","246140","2020-10-21","18:00:00",""
"2311855","7.5977","0.0004","18.2537","0.0009","8.0187","0.0004","90","","116.727","0.001","90","","993.27","0.09","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-3-Benzylidene-1-methylpyrrolidine-2,5-dione","","- C12 H11 N O2 -","- C12 H11 N O2 -","- C48 H44 N4 O8 -","4","1","","Schirmer, Marie Luis; Spannenberg, Anke; Werner, Thomas","Highly functionalized alkenes produced from base-free organocatalytic Wittig reactions: (E)-3-benzylidenepyrrolidine-2,5-dione, (E)-3-benzylidene-1-methylpyrrolidine-2,5-dione and (E)-3-benzylidene-1-tert-butylpyrrolidine-2,5-dione.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 6","504","508","10.1107/S2053229616008159","","","0.71073","MoKα","","0.0474","0.0397","","","0.1028","0.1097","","","","","","1.037","","","","has coordinates","246140","2020-10-21","18:00:00",""
"2311856","10.2638","0.0004","12.1068","0.0004","12.2361","0.0004","63.3851","0.0011","85.277","0.0012","71.4797","0.0012","1285.74","0.08","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","(<i>E</i>)-3-Benzylidene-1-<i>tert</i>-butylpyrrolidine-2,5-dione","","- C15 H17 N O2 -","- C15 H17 N O2 -","- C60 H68 N4 O8 -","4","2","","Schirmer, Marie Luis; Spannenberg, Anke; Werner, Thomas","Highly functionalized alkenes produced from base-free organocatalytic Wittig reactions: (E)-3-benzylidenepyrrolidine-2,5-dione, (E)-3-benzylidene-1-methylpyrrolidine-2,5-dione and (E)-3-benzylidene-1-tert-butylpyrrolidine-2,5-dione.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 6","504","508","10.1107/S2053229616008159","","","0.71073","MoKα","","0.075","0.0472","","","0.1181","0.1328","","","","","","1.013","","","","has coordinates","246140","2020-10-21","18:00:00",""
"2311857","15.7247","0.0004","18.8101","0.0005","19.1726","0.0005","78.2025","0.0013","82.7526","0.0014","85.7404","0.0012","5499.9","0.2","123","","123","","","","","","","","","8","P -1","-P 1","2","","Bis[di-μ-bromido-bis({η^3^-[3-(2,6-diisopropylphenyl)imidazolium-1-yl]cycloheptatrienido}palladium(II))] <i>cyclo</i>-tetra-μ-bromido-tetrakis({η^3^-[3-(2,6-diisopropylphenyl)imidazolium-1-yl]cycloheptatrienido}palladium(II)) octakis(tetrafluoroborate) dichloromethane octasolvate","","- C184 H224 B8 Br8 Cl16 F32 N16 Pd8 -","- C184 H224 B8 Br8 Cl16 F32 N16 Pd8 -","- C184 H224 B8 Br8 Cl16 F32 N16 Pd8 -","1","0.5","FP3030","Jandl, C.; Stegbauer, S.; Pöthig, A","A Pd4Br4 macrocycle trapped by cocrystallization from a highly dynamic equilibrium of η(3)-cycloheptatrienide complexes.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 7","509","513","10.1107/S2053229616008275","","","0.71073","MoKα","","0.0436","0.03","","","0.0748","0.0798","","","","","","1.028","","","","has coordinates,has disorder","246141","2020-10-21","18:00:00",""
"2311858","16.4188","0.0005","16.4188","0.0005","8.8395","0.0003","90","","90","","120","","2063.67","0.11","100","2","100","2","","","","","","","","7","P 3","P 3","143","Mg-Valinomycin","Valinomycin hexaaquamagnesium bis(trifluoromethanesulfonate) trihydrate","","- C56 H108 F6 Mg N6 O33 S2 -","- C56 H102 F6 Mg N6 O30 S2 -","- C56 H102 F6 Mg N6 O30 S2 -","1","0.333333","QS3057","Fujita, Megumi; Kazerouni, Amaan M.; Bacsa, John","The structure of a valinomycin-hexaaquamagnesium trifluoromethanesulfonate compound.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 8","627","633","10.1107/S2053229616010676","","","0.71073","MoKα","","0.0581","0.0469","","","0.1102","0.1201","","","","","","1.039","","","","has coordinates","246142","2020-10-21","18:00:00",""
"2311859","18.2186","0.0004","20.0166","0.0004","7.2534","0.0002","90","","90","","90","","2645.13","0.11","100","2","100","2","","","","","","","","4","A e a 2","A 2 -2ab","41","","Bis(benzo[<i>b</i>]thiophen-2-yl)methanone","","- C17 H10 O S2 -","- C17 H10 O S2 -","- C136 H80 O8 S16 -","8","1","EG3204","Katzsch, Felix; Gruber, Tobias; Weber, Edwin","Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 9","679","684","10.1107/S2053229616012973","","","0.71073","MoKα","","0.0259","0.0252","","","0.0668","0.0671","","","","","","0.992","","","","has coordinates","246143","2020-10-21","18:00:00",""
"2311860","19.3755","0.0005","17.0998","0.0004","5.9656","0.0001","90","","90","","90","","1976.51","0.08","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","1,1-Bis(benzo[<i>b</i>]thiophen-2-yl)-3-(trimethylsilyl)prop-2-yn-1-ol","","- C22 H20 O S2 Si -","- C22 H20 O S2 Si -","- C88 H80 O4 S8 Si4 -","4","0.5","EG3204","Katzsch, Felix; Gruber, Tobias; Weber, Edwin","Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 9","679","684","10.1107/S2053229616012973","","","0.71073","MoKα","","0.04","0.0327","","","0.0788","0.082","","","","","","1.062","","","","has coordinates,has disorder","246143","2020-10-21","18:00:00",""
"2311861","9.4426","0.0003","19.5197","0.0006","8.4323","0.0003","90","","101.539","0.002","90","","1522.8","0.09","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,1-Bis(benzo[<i>b</i>]thiophen-2-yl)prop-2-yn-1-ol","","- C19 H12 O S2 -","- C19 H12 O S2 -","- C76 H48 O4 S8 -","4","1","EG3204","Katzsch, Felix; Gruber, Tobias; Weber, Edwin","Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.","Acta crystallographica. Section C, Structural chemistry","2016","72","Pt 9","679","684","10.1107/S2053229616012973","","","0.71073","MoKα","","0.0271","0.0258","","","0.0659","0.0668","","","","","","1.081","","","","has coordinates,has disorder","246143","2020-10-21","18:00:00",""