# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T21:12:29+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 'Chemical Science') AND volume = 1 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
"1515761","11.232","0.002","13.693","0.003","14.106","0.003","96.27","0.03","91.4","0.03","90.45","0.03","2155.8","0.8","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C70 H128 O23 V6 -","- C70 H128 O23 V6 -","- C70 H128 O23 V6 -","1","0.5","","Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.","Low-valent vanadium catecholate clusters","Chemical Science","2010","1","2","221","","10.1039/c0sc00142b","","","0.7977","synchrotron","","0.0567","0.055","","","0.1518","0.154","","","","","","1.033","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515762","11.486","0.004","28.417","0.011","14.966","0.005","90","","100.286","0.009","90","","4806","3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C98 H124 O24 V6 -","- C98 H124 O24 V6 -","- C196 H248 O48 V12 -","2","0.5","","Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.","Low-valent vanadium catecholate clusters","Chemical Science","2010","1","2","221","","10.1039/c0sc00142b","","","0.71073","MoKα","","0.1574","0.0778","","","0.1614","0.1873","","","","","","0.836","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515763","11.2421","0.0008","14.0373","0.001","21.6847","0.0016","105.957","0.001","93.77","0.001","95.885","0.001","3257","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C62 H98 O11 V2 -","- C62 H98 O11 V2 -","- C124 H196 O22 V4 -","2","1","","Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.","Low-valent vanadium catecholate clusters","Chemical Science","2010","1","2","221","","10.1039/c0sc00142b","","","0.7848","synchrotron","","0.0624","0.0554","","","0.1512","0.1591","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515764","13.52","0.003","18.22","0.004","19.29","0.004","89.59","0.03","74.53","0.03","82.69","0.03","4540.6","1.9","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C67 H120 O24 V6 -","- C67.0003 H116.001 O24.0003 V6 -","- C134.001 H232.002 O48.0006 V12 -","2","1","","Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.","Low-valent vanadium catecholate clusters","Chemical Science","2010","1","2","221","","10.1039/c0sc00142b","","","0.6942","synchrotron","","0.1136","0.0724","","","0.21","0.2421","","","","","","1.032","","","","has coordinates,has disorder","198633","2020-10-21","18:00:00",""
"1515765","13.7603","0.0012","11.8807","0.001","20.3294","0.0018","90","","95.249","0.002","90","","3309.6","0.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C62 H98 O13 V2 -","- C62 H92 O13 V2 -","- C124 H184 O26 V4 -","2","0.5","","Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.","Low-valent vanadium catecholate clusters","Chemical Science","2010","1","2","221","","10.1039/c0sc00142b","","","0.71073","MoKα","","0.0907","0.0613","","","0.1712","0.1857","","","","","","0.985","","","","has coordinates,has disorder","198633","2020-10-21","18:00:00",""
"1515766","11.686","0.012","7.737","0.007","10.674","0.011","90","","114.187","0.005","90","","880.4","1.5","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","2,8-DMeDNTT","2,8-DMeDNTT","","- C24 H16 S2 -","- C24 H16 S2 -","- C48 H32 S4 -","2","1","","Kang, Myeong Jin; Yamamoto, Tatsuya; Shinamura, Shoji; Miyazaki, Eigo; Takimiya, Kazuo","Unique three-dimensional (3D) molecular array in dimethyl-DNTT crystals: a new approach to 3D organic semiconductors","Chemical Science","2010","1","2","179","","10.1039/c0sc00156b","","","0.7107","MoKα","","0.1027","0.0731","","","0.1702","0.1929","","","","","","0.902","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515767","6.148","0.002","7.535","0.003","18.559","0.007","90","","97.924","0.001","90","","851.5","0.5","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","3,10-DMeDNTT","3,10-DMeDNTT","","- C24 H16 S2 -","- C24 H16 S2 -","- C48 H32 S4 -","2","0.5","","Kang, Myeong Jin; Yamamoto, Tatsuya; Shinamura, Shoji; Miyazaki, Eigo; Takimiya, Kazuo","Unique three-dimensional (3D) molecular array in dimethyl-DNTT crystals: a new approach to 3D organic semiconductors","Chemical Science","2010","1","2","179","","10.1039/c0sc00156b","","","0.7107","MoKα","","0.0474","0.0395","","","0.1087","0.1146","","","","","","0.982","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515770","15.7834","0.0008","15.7834","0.0008","21.1015","0.0011","90","","90","","120","","4552.4","0.4","125","2","125","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C21 H34 B Cl3 Ga2 N6 S3 -","- C21 H34 B Cl3 Ga2 N6 S3 -","- C126 H204 B6 Cl18 Ga12 N36 S18 -","6","0.333333","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0941","0.04","","","0.0677","0.0747","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515771","17.1401","0.001","11.9049","0.0007","19.0672","0.0011","90","","100.615","0.001","90","","3824.1","0.4","125","2","125","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C27 H40 B Ga2 I3 N6 S3 -","- C27 H40 B Ga2 I3 N6 S3 -","- C108 H160 B4 Ga8 I12 N24 S12 -","4","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0298","0.023","","","0.0541","0.0574","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515772","11.0854","0.001","11.1373","0.001","16.5062","0.0014","76.455","0.001","83.638","0.001","80.982","0.001","1950.9","0.3","125","2","125","2","","","","","","","","7","P -1","-P 1","2","","","","- C25 H40 B Ga2 I3 N8 S3 -","- C25 H40 B Ga2 I3 N8 S3 -","- C50 H80 B2 Ga4 I6 N16 S6 -","2","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.036","0.0297","","","0.0755","0.0779","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515773","30.236","0.004","10.3955","0.0013","27.107","0.003","90","","110.589","0.002","90","","7976","1.7","125","2","125","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C50 H80 B2 Ga4 I5 N16 S6 -","- C42 H68 B2 Ga4 I5 N12 S6 -","- C168 H272 B8 Ga16 I20 N48 S24 -","4","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.1471","0.1116","","","0.2935","0.3103","","","","","","1.099","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515774","14.953","0.002","20.106","0.003","11.2381","0.0018","90","","90","","90","","3378.7","0.9","125","2","125","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C46 H74 B2 Ga3 I3 N14 S6 -","- C46 H74 B2 Ga3 I3 N14 S6 -","- C92 H148 B4 Ga6 I6 N28 S12 -","2","0.5","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0537","0.0378","","","0.0979","0.1061","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515775","28.73","0.005","11.539","0.002","19.666","0.003","90","","102.55","0.003","90","","6363.8","1.8","125","2","125","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C56 H84 B2 Ga I N12 S6 -","- C56 H84 B2 Ga I N12 S6 -","- C224 H336 B8 Ga4 I4 N48 S24 -","4","0.5","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.081","0.0473","","","0.1059","0.1222","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515776","16.5444","0.0008","16.5444","0.0008","11.2559","0.0011","90","","90","","120","","2668.2","0.3","125","2","125","2","","","","","","","","7","P -3","-P 3","147","","","","- C45 H43 B2 F15 Ga N9 S3 -","- C39 H34 B2 F15 Ga N6 S3 -","- C78 H68 B4 F30 Ga2 N12 S6 -","2","0.333333","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0518","0.0354","","","0.0735","0.0767","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515777","15.8552","0.0007","12.7781","0.0005","18.4005","0.0008","90","","100.18","0.001","90","","3669.2","0.3","125","2","125","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C27 H40 B Cl3 Ga2 N6 S4 -","- C27 H40 B Cl3 Ga2 N6 S4 -","- C108 H160 B4 Cl12 Ga8 N24 S16 -","4","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0706","0.0393","","","0.0845","0.0958","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515778","16.0697","0.0007","17.5534","0.0008","26.6647","0.0012","90","","95.197","0.001","90","","7490.6","0.6","125","2","125","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C23 H37 B Cl5 Ga2 N7 S3 -","- C23 H37 B Cl5 Ga2 N7 S3 -","- C184 H296 B8 Cl40 Ga16 N56 S24 -","8","2","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0375","0.0279","","","0.0672","0.0722","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515779","11.0927","0.0005","14.4146","0.0007","16.1852","0.0008","98.23","0.001","107.155","0.001","112.117","0.001","2194.38","0.18","273","2","273","2","","","","","","","","7","P -1","-P 1","2","","","","- C23 H36 B Cl11 Ga2 N6 S3 -","- C21 H34 B Cl5 Ga2 N6 S3 -","- C42 H68 B2 Cl10 Ga4 N12 S6 -","2","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0509","0.0421","","","0.1282","0.1342","","","","","","1.102","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515780","11.9637","0.0012","13.0055","0.0013","16.595","0.003","99.187","0.002","102.166","0.002","113.54","0.001","2226.7","0.5","125","2","125","2","","","","","","","","7","P -1","-P 1","2","","","","- C33 H46 B Cl5 Ga2 N6 S3 -","- C33 H46 B Cl5 Ga2 N6 S3 -","- C66 H92 B2 Cl10 Ga4 N12 S6 -","2","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.072","0.0389","","","0.0717","0.0807","","","","","","1.003","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515781","11.4967","0.0017","11.4967","0.0017","16.993","0.005","90","","90","","120","","1945.1","0.7","125","2","125","2","","","","","","","","7","P -3","-P 3","147","","","","- C54 H86 B2 Ga2 I2 N18 S6 -","- C42 H68 B2 Ga2 I2 N12 S6 -","- C42 H68 B2 Ga2 I2 N12 S6 -","1","0.166667","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0747","0.0653","","","0.1748","0.1792","","","","","","1.073","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515782","11.241","0.007","11.857","0.007","15.252","0.009","110.582","0.009","107.533","0.009","94.069","0.009","1778.7","1.9","125","2","125","2","","","","","","","","8","P -1","-P 1","2","","","","- C48 H80 B2 Cl8 Ga4 N12 O2 S6 -","- C48 H80 B2 Cl8 Ga4 N12 O2 S6 -","- C48 H80 B2 Cl8 Ga4 N12 O2 S6 -","1","0.5","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.1247","0.0564","","","0.087","0.1019","","","","","","1.056","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515783","11.6794","0.0005","16.382","0.0007","19.208","0.0008","90","","91.443","0.001","90","","3673.9","0.3","243","2","243","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C27 H40 B Ga I2 N6 S3 -","- C27 H40 B Ga I2 N6 S3 -","- C108 H160 B4 Ga4 I8 N24 S12 -","4","1","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0686","0.0371","","","0.0758","0.0857","","","","","","1.015","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515784","18.8235","0.0011","18.8235","0.0011","18.8235","0.0011","90","","90","","90","","6669.6","0.7","100","2","100","2","","","","","","","","6","P m -3 m","-P 4 2 3","221","FeBTT","","","- C24 H8 Cl Fe4 N32 O4 -","- C24 H8 Cl Fe4 N32 O4 -","- C72 H24 Cl3 Fe12 N96 O12 -","3","0.0625","","Sumida, Kenji; Horike, Satoshi; Kaye, Steven S.; Herm, Zoey R.; Queen, Wendy L.; Brown, Craig M.; Grandjean, Fernande; Long, Gary J.; Dailly, Anne; Long, Jeffrey R.","Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal‒organic framework (Fe-BTT) discovered via high-throughput methods","Chemical Science","2010","1","2","184","","10.1039/c0sc00179a","","","1.54178","CuKα","","0.0387","0.0353","","","0.0971","0.099","","","","","","1.075","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515785","8.932","0.0001","12.45","0.0002","22.583","0.0004","93.679","0.0009","100.549","0.0012","98.64","0.0011","2429.96","0.07","120","2","120","2","","","","","","","Phil Gale","4","P 1","P 1","1","","","","- C104 H151 N11 O10 -","- C104 H151 N11 O10 -","- C104 H151 N11 O10 -","1","1","","Gale, Philip A.; Hiscock, Jennifer R.; Jie, Chen Zhu; Hursthouse, Michael B.; Light, Mark E.","Acyclic indole and carbazole-based sulfate receptors","Chemical Science","2010","1","2","215","","10.1039/c0sc00202j","","","0.71073","MoKα","","0.0811","0.0613","","","0.1183","0.1288","","","","","","1.229","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515786","14.786","0.0006","17.7836","0.0006","25.6491","0.001","90","","103.512","0.002","90","","6557.7","0.4","120","2","120","2","","","","","","","Jenny Hiscock","5","P 1 21/n 1","-P 2yn","14","","","","- C67 H99 N10 O7 P -","- C67 H99 N10 O7 P -","- C268 H396 N40 O28 P4 -","4","1","","Gale, Philip A.; Hiscock, Jennifer R.; Jie, Chen Zhu; Hursthouse, Michael B.; Light, Mark E.","Acyclic indole and carbazole-based sulfate receptors","Chemical Science","2010","1","2","215","","10.1039/c0sc00202j","","","0.71073","MoKα","","0.2672","0.1595","","","0.2338","0.2775","","","","","","1.191","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515787","8.7802","0.0001","16.9156","0.0004","22.1638","0.0005","88.1703","0.0011","85.7351","0.0012","82.7653","0.0013","3255.72","0.11","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C67 H98 N10 O7 S -","- C67 H98 N10 O7 S -","- C134 H196 N20 O14 S2 -","2","1","","Gale, Philip A.; Hiscock, Jennifer R.; Jie, Chen Zhu; Hursthouse, Michael B.; Light, Mark E.","Acyclic indole and carbazole-based sulfate receptors","Chemical Science","2010","1","2","215","","10.1039/c0sc00202j","","","0.71073","MoKα","","0.1087","0.0739","","","0.163","0.1836","","","","","","1.007","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515788","9.5228","0.0013","7.4316","0.0011","9.7945","0.0014","90","","103.092","0.003","90","","675.14","0.17","153","2","153","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C9 H19 O4 P Si -","- C9 H19 O4 P Si -","- C18 H38 O8 P2 Si2 -","2","1","","Uraguchi, Daisuke; Ito, Takaki; Nakamura, Shinji; Ooi, Takashi","Catalytic asymmetric hydrophosphonylation of ynones","Chemical Science","2010","1","4","488","","10.1039/c0sc00268b","","","0.71073","MoKα","","0.0412","0.0388","","","0.0968","0.099","","","","","","1.07","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515789","17.1243","0.001","17.1243","","4.1859","0.0009","90","","90","","90","","1227.5","0.3","","","","","","","","","","","","4","P 42/n :2","-P 4bc","86","CuSePh","","","- C6 H5 Cu Se -","- C6 H5 Cu Se -","- C48 H40 Cu8 Se8 -","8","1","","Low, Kam-Hung; Li, Cheng-Hui; Roy, Vellaisamy A. L.; Chui, Stephen Sin-Yin; Chan, Sharon Lai-Fung; Che, Chi-Ming","Homoleptic copper(i) phenylselenolate polymer as a single-source precursor for Cu2Se nanocrystals. Structure, photoluminescence and application in field-effect transistor","Chemical Science","2010","1","4","515","","10.1039/c0sc00212g","powder diffraction","x-ray","1.5405","Kα~1~","","","","","","","","0.06999","","1.4","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515790","16.2608","0.0016","16.2608","0.0016","34.648","0.005","90","","90","","90","","9161.4","1.8","167","2","167","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- C50 H58 O4.5 P -","- C50 H58 O4.5 P -","- C400 H464 O36 P8 -","8","1","","Rueping, Magnus; Theissmann, Thomas","Asymmetric Brønsted acid catalysis in aqueous solution","Chemical Science","2010","1","4","473","","10.1039/c0sc00206b","","","0.71073","MoKα","","0.0993","0.0758","","","0.1158","0.1214","","","","","","1.296","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515791","25.774","0.009","17.105","0.004","22.731","0.007","90","","121.38","0.02","90","","8555","5","173","2","173","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C48.5 H29 Cl O4 P Pd0.25 -","- C48.5 H29 Cl O4 P Pd0.25 -","- C388 H232 Cl8 O32 P8 Pd2 -","8","2","","Rueping, Magnus; Theissmann, Thomas","Asymmetric Brønsted acid catalysis in aqueous solution","Chemical Science","2010","1","4","473","","10.1039/c0sc00206b","","","0.71073","MoKα","","0.4924","0.2523","","","0.4892","0.6271","","","","","","0.998","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515792","19.959","0.005","19.89","0.005","13.407","0.003","90","","90","","90","","5322","2","150","2","150","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C10 H22.32 F2 N2 O97 Si48 -","- C10 H22.32 F2 N2 O97 Si48 -","- C20 H44.64 F4 N4 O194 Si96 -","2","0.25","","Wheatley, Paul S.; Allan, Phoebe K.; Teat, Simon J.; Ashbrook, Sharon E.; Morris, Russell E.","Task specific ionic liquids for the ionothermal synthesis of siliceous zeolites","Chemical Science","2010","1","4","483","","10.1039/c0sc00178c","","","0.7749","synchrotron","","0.1416","0.0735","","","0.1857","0.2133","","","","","","0.958","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515793","13.824","","17.42","","5.052","","90","","90","","90","","1216.59","","150","2","150","2","","","","","","","","2","C m c 21","C 2c -2","36","(bmIm)-Theta-1","[bmIm]-Theta-1","","- O16 Si8 -","- O16 Si8 -","- O48 Si24 -","3","0.375","","Wheatley, Paul S.; Allan, Phoebe K.; Teat, Simon J.; Ashbrook, Sharon E.; Morris, Russell E.","Task specific ionic liquids for the ionothermal synthesis of siliceous zeolites","Chemical Science","2010","1","4","483","","10.1039/c0sc00178c","","","0.7749","synchrotron","","0.1272","0.104","","","0.2693","0.2851","","","","","","1.105","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515794","14.3831","0.0017","10.975","0.0013","19.628","0.002","90","","95.579","0.002","90","","3083.7","0.6","90","2","90","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","","","- C68 H88 Cl2 Ge2 O2 -","- C68 H88 Cl2 Ge2 O2 -","- C136 H176 Cl4 Ge4 O4 -","2","0.25","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0696","0.0543","","","0.1459","0.1511","","","","","","1.071","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515795","14.908","0.004","11.003","0.003","19.38","0.005","90","","98.493","0.004","90","","3144.1","1.5","90","2","90","2","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- C72 H84 Cl2 Sn2 -","- C74 H84 Cl2 Sn2 -","- C148 H168 Cl4 Sn4 -","2","0.25","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.1096","0.0792","","","0.2301","0.2419","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515796","12.753","0.003","11.666","0.003","23.95","0.005","90","","90.305","0.003","90","","3563.1","1.4","90","2","90","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C78 H102 Ge2 Sn2 -","- C77.04 H101.04 Ge2 Sn2 -","- C154.08 H202.08 Ge4 Sn4 -","2","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0809","0.0706","","","0.1683","0.1712","","","","","","1.214","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515797","12.915","0.0008","45.098","0.003","22.5681","0.0014","90","","98.67","0.001","90","","12994.4","1.4","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C67 H92.5 Ge2 O0.25 Si2 -","- C67 H92.5 Ge2 O0.25 Si2 -","- C536 H740 Ge16 O2 Si16 -","8","2","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.1435","0.0787","","","0.1695","0.1932","","","","","","1.05","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1515798","12.7007","0.0004","11.7079","0.0004","24.3198","0.0008","90","","90.138","0.001","90","","3616.3","0.2","90","2","90","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C80 H106 Si2 Sn2 -","- C80 H106 Si2 Sn2 -","- C160 H212 Si4 Sn4 -","2","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0287","0.024","","","0.0638","0.066","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515799","10.851","0.002","12.507","0.002","13.88","0.003","96.444","0.003","97.785","0.003","114.634","0.003","1666.5","0.5","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","","","- C76 H94 O2 Sn2 -","- C76 H94 O2 Sn2 -","- C76 H94 O2 Sn2 -","1","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0662","0.0623","","","0.1678","0.1696","","","","","","1.163","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515800","10.5215","0.0006","12.0825","0.0007","15.337","0.0009","103.218","0.001","107.001","0.001","91.541","0.001","1805.9","0.18","90","2","90","2","","","","","","","","3","P -1","-P 1","2","","","","- C82 H106 Sn2 -","- C82 H106 Sn2 -","- C82 H106 Sn2 -","1","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0441","0.0328","","","0.093","0.1041","","","","","","0.767","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515801","15.153","0.004","22.6","0.006","26.212","0.007","90","","100.842","0.004","90","","8816","4","90","2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C203 H284 Ge4 -","- C203 H284 Ge4 -","- C406 H568 Ge8 -","2","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.1798","0.0974","","","0.2632","0.2985","","","","","","1.151","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1515802","15.1577","0.001","22.7946","0.0015","36.174","0.003","75.115","0.001","84.218","0.001","78.732","0.001","11829.5","1.5","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","","","- C84.6667 H123.6667 O0.16667 Sn2 -","- C84.6667 H123.667 O0.166667 Sn2 -","- C508 H742 O Sn12 -","6","3","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.1483","0.0716","","","0.1733","0.198","","","","","","0.955","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1515803","20.3965","0.0016","15.7884","0.0013","17.1574","0.0014","90","","90","","90","","5525.2","0.8","90","2","90","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C60 H72 Cl4 Sn2 -","- C60 H72 Cl4 Sn2 -","- C240 H288 Cl16 Sn8 -","4","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0691","0.0568","","","0.1251","0.1304","","","","","","1.064","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515804","11.3422","0.0006","12.9163","0.0006","15.1478","0.0011","112.053","0.001","103.247","0.001","103.156","0.001","1877.18","0.19","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C80 H106 Cl2 Si2 Sn2 -","- C80 H106 Cl2 Si2 Sn2 -","- C80 H106 Cl2 Si2 Sn2 -","1","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0312","0.0295","","","0.08","0.0813","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515805","23.035","0.004","10.8053","0.0017","27.61","0.004","90","","98.801","0.002","90","","6791.2","1.9","90","2","90","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C76 H94 Cl2 O2 Sn2 -","- C76 H94 Cl2 O2 Sn2 -","- C304 H376 Cl8 O8 Sn8 -","4","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0646","0.0534","","","0.1407","0.1463","","","","","","1.041","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515806","11.9294","0.0005","18.4084","0.0008","20.7414","0.0009","114.657","0.002","105.431","0.002","90.806","0.002","3949.4","0.3","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C84 H122 Cl0.13 Ge2 I1.87 -","- C84 H122 Cl0.13 Ge2 I1.87 -","- C168 H244 Cl0.26 Ge4 I3.74 -","2","1","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0948","0.0542","","","0.1301","0.1423","","","","","","1.062","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515807","16.5067","0.0005","9.4895","0.0003","26.1959","0.0007","90","","108.267","0.001","90","","3896.6","0.2","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H61 Cl Sn -","- C42 H61 Cl Sn -","- C168 H244 Cl4 Sn4 -","4","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0821","0.0738","","","0.1904","0.197","","","","","","1.097","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515808","11.4346","0.0013","12.9085","0.0015","15.1952","0.0017","111.709","0.002","103.674","0.002","103.032","0.002","1899.2","0.4","90","2","90","2","","","","","","","","6","P -1","-P 1","2","","","","- C80 H106 Cl1.7 Ge2 I0.3 Sn2 -","- C80 H106 Cl1.7 Ge2 I0.3 Sn2 -","- C80 H106 Cl1.7 Ge2 I0.3 Sn2 -","1","0.5","","Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.","Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers","Chemical Science","2010","1","4","461","","10.1039/c0sc00240b","","","0.71073","MoKα","","0.0536","0.0403","","","0.1078","0.1142","","","","","","1.074","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1515809","10.129","0.0006","18.6652","0.0011","21.536","0.0013","75.478","0.003","88.638","0.003","78.94","0.003","3867","0.4","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C35 H52 N3 O6.5 Si2 -","- C35 H52 N3 O6.5 Si2 -","- C140 H208 N12 O26 Si8 -","4","2","","Goldup, Stephen M.; Leigh, David A.; McBurney, Roy T.; McGonigal, Paul R.; Plant, Andrew","Ligand-assisted nickel-catalysed sp3‒sp3 homocoupling of unactivated alkyl bromides and its application to the active template synthesis of rotaxanes","Chemical Science","2010","1","3","383","","10.1039/c0sc00279h","","","0.71073","MoKα","","0.0591","0.0503","","","0.1215","0.1284","","","","","","1.051","","","","has coordinates","211139","2020-10-21","18:00:00",""
"1515810","14.3987","0.0007","10.4231","0.0005","28.2627","0.0015","90","","98.277","0.001","90","","4197.5","0.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C44.5 H65 N2 P2 V -","- C44.5 H65 N2 P2 V -","- C178 H260 N8 P8 V4 -","4","1","","Andino, José G.; Kilgore, Uriah J.; Pink, Maren; Ozarowski, Andrew; Krzystek, J.; Telser, Joshua; Baik, Mu-Hyun; Mindiola, Daniel J.","Intermolecular C‒H bond activation of benzene and pyridines by a vanadium(iii) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex","Chemical Science","2010","1","3","351","","10.1039/c0sc00201a","","","0.71073","MoKα","","0.0405","0.0333","","","0.0861","0.0906","","","","","","1.032","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1515811","32.471","0.006","10.7761","0.0018","28.001","0.004","90","","95.454","0.007","90","","9753","3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C100 H155 N5 P6 V2 -","- C100 H155 N5 P6 V2 -","- C400 H620 N20 P24 V8 -","4","0.5","","Andino, José G.; Kilgore, Uriah J.; Pink, Maren; Ozarowski, Andrew; Krzystek, J.; Telser, Joshua; Baik, Mu-Hyun; Mindiola, Daniel J.","Intermolecular C‒H bond activation of benzene and pyridines by a vanadium(iii) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex","Chemical Science","2010","1","3","351","","10.1039/c0sc00201a","","","0.71073","MoKα","","0.0599","0.0384","","","0.0904","0.101","","","","","","1.033","","","","has coordinates","198632","2020-10-21","18:00:00",""
"1515812","18.1601","0.0005","19.1808","0.0005","20.2261","0.0005","90","","90","","90","","7045.3","0.3","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C38 H50 N P2 V -","- C38 H50 N P2 V -","- C304 H400 N8 P16 V8 -","8","1","","Andino, José G.; Kilgore, Uriah J.; Pink, Maren; Ozarowski, Andrew; Krzystek, J.; Telser, Joshua; Baik, Mu-Hyun; Mindiola, Daniel J.","Intermolecular C‒H bond activation of benzene and pyridines by a vanadium(iii) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex","Chemical Science","2010","1","3","351","","10.1039/c0sc00201a","","","0.41328","synchrotron","","0.044","0.0319","","","0.0795","0.0876","","","","","","1.045","","","","has coordinates","198632","2020-10-21","18:00:00",""
"1515813","33.636","0.0003","11.4193","0.0005","18.0125","0.0009","90","","90","","90","","6918.6","0.5","150","1","150","1","","","","","","","","7","P c a 21","P 2c -2ac","29","","","","- C29 H34 Cl2 F6 N2 O6 Pd2 -","- C29 H34 Cl2 F6 N2 O6 Pd2 -","- C232 H272 Cl16 F48 N16 O48 Pd16 -","8","2","","Yeung, Charles S.; Zhao, Xiaodan; Borduas, Nadine; Dong, Vy M.","Pd-catalyzed ortho-arylation of phenylacetamides, benzamides, and anilides with simple arenes using sodium persulfate","Chemical Science","2010","1","3","331","","10.1039/c0sc00231c","","","0.71073","MoKα","","0.0898","0.0546","","","0.1166","0.1359","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515814","27.0838","0.0008","16.8253","0.0006","14.3465","0.0004","90","","121.236","0.0015","90","","5589.9","0.3","150","1","150","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H20 F6 N2 O6 Pd2 -","- C24 H20 F6 N2 O6 Pd2 -","- C192 H160 F48 N16 O48 Pd16 -","8","1","","Yeung, Charles S.; Zhao, Xiaodan; Borduas, Nadine; Dong, Vy M.","Pd-catalyzed ortho-arylation of phenylacetamides, benzamides, and anilides with simple arenes using sodium persulfate","Chemical Science","2010","1","3","331","","10.1039/c0sc00231c","","","0.71073","MoKα","","0.0928","0.0501","","","0.12","0.1374","","","","","","0.983","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515817","11.66","0.003","21.626","0.006","8.49","0.002","90","","90","0.02","90","","2140.8","1","123","1","123","1","","","","","","","see text","7","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 As5 Cl3 Cu3 Fe N -","- C12 H18 As5 Cl3 Cu3 Fe N -","- C48 H72 As20 Cl12 Cu12 Fe4 N4 -","4","1","","Krauss, Hannes; Balázs, Gabor; Bodensteiner, Michael; Scheer, Manfred","The potential of a cyclo-As5 ligand complex in coordination chemistry","Chemical Science","2010","1","3","337","","10.1039/c0sc00254b","","x-ray","0.71073","MoKα","","0.0464","0.0427","","","0.1015","0.103","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515818","11.8229","0.0004","21.7908","0.0008","8.6497","0.0002","90","","90.118","0.002","90","","2228.42","0.12","123","0.1","123","0.1","","","","","","","see text","7","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 As5 Br3 Cu3 Fe N -","- C12 H18 As5 Br3 Cu3 Fe N -","- C48 H72 As20 Br12 Cu12 Fe4 N4 -","4","1","","Krauss, Hannes; Balázs, Gabor; Bodensteiner, Michael; Scheer, Manfred","The potential of a cyclo-As5 ligand complex in coordination chemistry","Chemical Science","2010","1","3","337","","10.1039/c0sc00254b","","x-ray","1.54178","CuKα","","0.0472","0.0381","","","0.0839","0.0889","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515819","8.4256","0.0006","10.9119","0.0008","11.482","0.0009","71.256","0.007","81.825","0.006","78.273","0.006","975.42","0.13","123","1","123","1","","","","","","","see text","6","P -1","-P 1","2","","","","- C10 H15 As5 Cu2 Fe I2 -","- C10 H15 As5 Cu2 Fe I2 -","- C20 H30 As10 Cu4 Fe2 I4 -","2","1","","Krauss, Hannes; Balázs, Gabor; Bodensteiner, Michael; Scheer, Manfred","The potential of a cyclo-As5 ligand complex in coordination chemistry","Chemical Science","2010","1","3","337","","10.1039/c0sc00254b","","x-ray","1.54178","CuKα","","0.0485","0.0337","","","0.0711","0.0727","","","","","","0.941","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515820","15.6513","0.0002","11.7371","0.0003","24.53","0.0005","90","","90","","90","","4506.18","0.16","123","0.1","123","0.1","","","","","","","see text","7","P n m a","-P 2ac 2n","62","","","","- C11 H17 As5 Cl2 Cu2 Fe I2 -","- C11 H17 As5 Cl2 Cu2 Fe I2 -","- C88 H136 As40 Cl16 Cu16 Fe8 I16 -","8","1","","Krauss, Hannes; Balázs, Gabor; Bodensteiner, Michael; Scheer, Manfred","The potential of a cyclo-As5 ligand complex in coordination chemistry","Chemical Science","2010","1","3","337","","10.1039/c0sc00254b","","x-ray","1.54184","CuKα","","0.0464","0.0322","","","0.0741","0.0799","","","","","","0.985","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515821","11.892","0.009","15.074","0.011","9.64","0.007","90","","90","","90","","1728","2","300","2","300","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C15 H24 Cl2 Cu N3 -","- C15 H24 Cl2 Cu N3 -","- C60 H96 Cl8 Cu4 N12 -","4","1","","Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi","Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions","Chemical Science","2010","1","3","326","","10.1039/c0sc00245c","","","0.71073","MoKα","","0.0442","0.033","","","0.0756","0.0805","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515822","12.3103","0.0014","15.3429","0.0017","9.6916","0.0011","90","","90","","90","","1830.5","0.4","300","2","300","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C15 H24 Br2 Cu N3 -","- C15 H24 Br2 Cu N3 -","- C60 H96 Br8 Cu4 N12 -","4","1","","Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi","Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions","Chemical Science","2010","1","3","326","","10.1039/c0sc00245c","","","0.71073","MoKα","","0.0374","0.0266","","","0.0547","0.0576","","","","","","1.021","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515823","7.165","0.0006","17.7756","0.0014","15.0327","0.0012","90","","99.274","0.001","90","","1889.6","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H24 Cu I2 N3 -","- C15 H24 Cu I2 N3 -","- C60 H96 Cu4 I8 N12 -","4","1","","Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi","Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions","Chemical Science","2010","1","3","326","","10.1039/c0sc00245c","","","0.71073","MoKα","","0.0367","0.0259","","","0.0615","0.0644","","","","","","1.056","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515824","12.47","0.002","15.254","0.003","9.07","0.0017","90","","90","","90","","1725.3","0.5","300","2","300","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C14 H24 Cl2 Cu N3 O -","- C14 H24 Cl2 Cu N3 O -","- C56 H96 Cl8 Cu4 N12 O4 -","4","1","","Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi","Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions","Chemical Science","2010","1","3","326","","10.1039/c0sc00245c","","","0.71073","MoKα","","0.0496","0.0455","","","0.1358","0.1419","","","","","","1.116","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515825","15.441","0.007","16.225","0.007","16.686","0.008","66.117","0.007","83.242","0.008","70.542","0.008","3603","3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H22 Cu I2 N3 -","- C14 H22 Cu I2 N3 -","- C112 H176 Cu8 I16 N24 -","8","4","","Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi","Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions","Chemical Science","2010","1","3","326","","10.1039/c0sc00245c","","","0.71073","MoKα","","0.0971","0.0508","","","0.1291","0.1489","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515826","4.716","0.0003","27.833","0.002","10.8881","0.0007","90","","96.103","0.007","90","","1421.08","0.17","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","coordination pillared layer strcuture","coordination pillared layer strcuture","","- C11 H6 Cu N3 O4 -","- C11 H6 Cu N3 O4 -","- C44 H24 Cu4 N12 O16 -","4","1","","Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu","Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer","Chemical Science","2010","1","3","315","","10.1039/c0sc00272k","powder diffraction","","0.80092","synchrotron","","","","","","","","","0.0456","1.5416","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515827","4.651","0.002","34.683","0.004","10.812","0.001","90","","95.8","0.02","90","","1735.2","0.8","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","coordination pillared layer strcuture","","- C12 H6 Cu N5 O4 -","- C12 H6 Cu N5 O4 -","- C48 H24 Cu4 N20 O16 -","4","1","","Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu","Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer","Chemical Science","2010","1","3","315","","10.1039/c0sc00272k","powder diffraction","","0.80101","synchrotron","","","","","","","","","0.0362","1.3685","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515828","4.7331","0.00016","19.9244","0.0004","10.8678","0.0003","90","","96.009","0.004","90","","1019.25","0.05","390","","390","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","coordination pillared layer strcuture","","- C8 H4 Cu N3 O4 -","- C8 H4 Cu N3 O4 -","- C32 H16 Cu4 N12 O16 -","4","1","","Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu","Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer","Chemical Science","2010","1","3","315","","10.1039/c0sc00272k","powder diffraction","","0.80092","synchrotron","","","","","","","","","0.04992","1.0948","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515829","13.6816","0.0008","14.9382","0.0008","19.8125","0.0012","100.854","0.004","103.727","0.004","109.497","0.004","3546.3","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C78.5 H79 Co N4 O3.5 -","- C78.5 H79 Co N4 O3.5 -","- C157 H158 Co2 N8 O7 -","2","1","","McGuire Jr., Robert; Dogutan, Dilek K.; Teets, Thomas S.; Suntivich, Jin; Shao-Horn, Yang; Nocera, Daniel G.","Oxygen reduction reactivity of cobalt(ii) hangman porphyrins","Chemical Science","2010","1","3","411","","10.1039/c0sc00281j","","","1.54178","CuKα","","0.1593","0.1232","","","0.333","0.3578","","","","","","1.218","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1515830","10.6855","0.0004","7.9692","0.0003","21.0861","0.0008","90","","102.213","0.002","90","","1754.95","0.12","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H20 O3 -","- C22 H20 O3 -","- C88 H80 O12 -","4","1","","Sampath, Magesh; Loh, Teck-Peng","Highly enantio-, regio- and diastereo-selective one-pot [2 + 3]-cycloaddition reaction via isomerization of 3-butynoates to allenoates,","Chemical Science","2010","1","6","739","","10.1039/c0sc00123f","","","0.71073","MoKα","","0.0795","0.0572","","","0.1778","0.2204","","","","","","1.078","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515831","5.0359","0.00003","7.07342","0.00004","12.65425","0.00006","90","","90","","90","","450.757","0.004","293","","293","","101","","101","","","","","4","P b c m","-P 2c 2b","57","","","","- Bi Fe2 Mn O6 -","- Bi Fe2 Mn O6 -","- Bi4 Fe8 Mn4 O24 -","4","0.5","","Yang, Tao; Abakumov, Artem M.; Hadermann, Joke; Van Tendeloo, Gustaaf; Nowik, Israel; Stephens, Peter W.; Hemberger, Joachim; Tsirlin, Alexander A.; Ramanujachary, Kandalam V.; Lofland, Samuel; Croft, Mark; Ignatov, Alexander; Sun, Junliang; Greenblatt, Martha","BiMnFe2O6, a polysynthetically twinned hcp MO structure","Chemical Science","2010","1","6","751","","10.1039/c0sc00348d","powder diffraction","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515832","16.3194","0.0013","10.7454","0.0005","22.9601","0.0017","90","","97.397","0.006","90","","3992.7","0.5","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C43 H60 Fe2 N4 O -","- C43 H60 Fe2 N4 O -","- C172 H240 Fe8 N16 O4 -","4","1","","Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens; Leibold, Michael; Selent, Detlef; Baumann, Wolfgang; von Hopffgarten, Moritz; Goedecke, Catharina; Frenking, Gernot","N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules,","Chemical Science","2010","1","6","697","","10.1039/c0sc00451k","","","0.71073","MoKα","","0.1363","0.0981","","","0.2727","0.3049","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515833","15.253","0.002","9.8425","0.0017","16.706","0.002","90","","95.195","0.011","90","","2497.7","0.6","223","2","223","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H39 Fe N3 -","- C26 H39 Fe N3 -","- C104 H156 Fe4 N12 -","4","1","","Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens; Leibold, Michael; Selent, Detlef; Baumann, Wolfgang; von Hopffgarten, Moritz; Goedecke, Catharina; Frenking, Gernot","N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules,","Chemical Science","2010","1","6","697","","10.1039/c0sc00451k","","","0.71073","MoKα","","0.1205","0.0482","","","0.0712","0.0858","","","","","","0.828","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515834","12.1007","0.0016","17.09","0.002","11.5086","0.0013","90","","97.616","0.01","90","","2359","0.5","203","2","203","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H36 Fe N2 O2 -","- C25 H36 Fe N2 O2 -","- C100 H144 Fe4 N8 O8 -","4","1","","Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens; Leibold, Michael; Selent, Detlef; Baumann, Wolfgang; von Hopffgarten, Moritz; Goedecke, Catharina; Frenking, Gernot","N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules,","Chemical Science","2010","1","6","697","","10.1039/c0sc00451k","","","0.71073","MoKα","","0.1129","0.0474","","","0.0599","0.0719","","","","","","0.829","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515835","9.9447","0.0019","11.839","0.002","11.991","0.002","117.625","0.006","92.392","0.009","99.186","0.008","1223.9","0.4","93","2","93","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H44 P2 -","- C24 H44 P2 -","- C48 H88 P4 -","2","1","","Núñez Magro, A. Alberto; Robb, Lynzi-Marie; Pogorzelec, Peter J.; Slawin, Alexandra M. Z.; Eastham, Graham R.; Cole-Hamilton, David J.","Highly selective formation of unsaturated esters or cascade reactions to α,ω-diesters by the methoxycarbonylation of alkynes catalysed by palladium complexes of 1,2-bis(ditertbutylphosphinomethyl)benzene","Chemical Science","2010","1","6","723","","10.1039/c0sc00276c","","","0.71073","MoKα","","0.0452","0.0404","","","0.1045","0.1089","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515836","9.1553","0.0015","19.646","0.003","15.159","0.003","90","","101.766","0.005","90","","2669.3","0.8","93","2","93","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H44 Cl2 P2 Pd -","- C24 H44 Cl2 P2 Pd -","- C96 H176 Cl8 P8 Pd4 -","4","1","","Núñez Magro, A. Alberto; Robb, Lynzi-Marie; Pogorzelec, Peter J.; Slawin, Alexandra M. Z.; Eastham, Graham R.; Cole-Hamilton, David J.","Highly selective formation of unsaturated esters or cascade reactions to α,ω-diesters by the methoxycarbonylation of alkynes catalysed by palladium complexes of 1,2-bis(ditertbutylphosphinomethyl)benzene","Chemical Science","2010","1","6","723","","10.1039/c0sc00276c","","","0.71073","MoKα","","0.0354","0.0315","","","0.071","0.0738","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515837","7.722","0.002","15.101","0.004","24.95","0.007","90.779","0.007","97.485","0.009","92.145","0.01","2882.1","1.3","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H46 B2 F8 P2 -","- C24 H46 B2 F8 P2 -","- C96 H184 B8 F32 P8 -","4","2","","Núñez Magro, A. Alberto; Robb, Lynzi-Marie; Pogorzelec, Peter J.; Slawin, Alexandra M. Z.; Eastham, Graham R.; Cole-Hamilton, David J.","Highly selective formation of unsaturated esters or cascade reactions to α,ω-diesters by the methoxycarbonylation of alkynes catalysed by palladium complexes of 1,2-bis(ditertbutylphosphinomethyl)benzene","Chemical Science","2010","1","6","723","","10.1039/c0sc00276c","","","0.71073","MoKα","","0.1119","0.0953","","","0.2107","0.2225","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515838","10.6909","0.0019","10.6557","0.0016","12.547","0.002","90","","110.269","0.004","90","","1340.8","0.4","160","1","160","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C26 H41 N O9 -","- C26 H41 N O9 -","- C52 H82 N2 O18 -","2","1","","Yu, Shouyun; Ishida, Hiroshi; Juarez-Garcia, M. Elisa; Bode, Jeffrey W.","Unified synthesis of enantiopure β2h, β3h and β2,3-amino acids","Chemical Science","2010","1","5","637","","10.1039/c0sc00317d","","","0.71073","MoKα","","0.0535","0.0466","","","0.102","0.1082","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515839","5.9601","0.001","10.917","0.0017","20.891","0.004","90","","94.816","0.004","90","","1354.5","0.4","143","1","143","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C26 H41 N O9 -","- C26 H41 N O9 -","- C52 H82 N2 O18 -","2","1","","Yu, Shouyun; Ishida, Hiroshi; Juarez-Garcia, M. Elisa; Bode, Jeffrey W.","Unified synthesis of enantiopure β2h, β3h and β2,3-amino acids","Chemical Science","2010","1","5","637","","10.1039/c0sc00317d","","","0.71073","MoKα","","0.0453","0.043","","","0.1044","0.1061","","","","","","1.108","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515840","10.5979","0.0011","11.4345","0.0012","23.237","0.002","90","","90","","90","","2815.9","0.5","143","1","143","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H41 N O9 -","- C26 H41 N O9 -","- C104 H164 N4 O36 -","4","1","","Yu, Shouyun; Ishida, Hiroshi; Juarez-Garcia, M. Elisa; Bode, Jeffrey W.","Unified synthesis of enantiopure β2h, β3h and β2,3-amino acids","Chemical Science","2010","1","5","637","","10.1039/c0sc00317d","","","0.71073","MoKα","","0.0502","0.0462","","","0.1224","0.1259","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515847","9.5341","0.0006","16.1645","0.0012","13.717","0.0008","90","","90.539","0.004","90","","2113.9","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C16 H28 Br2 Fe N8 -","- C16 H28 Br2 Fe N8 -","- C64 H112 Br8 Fe4 N32 -","4","1","","Ni, Zhaoping; McDaniel, Ashley M.; Shores, Matthew P.","Ambient temperature anion-dependent spin state switching observed in “mostly low spin” heteroleptic iron(ii) diimine complexes","Chemical Science","2010","1","5","615","","10.1039/c0sc00303d","","","0.71073","MoKα","","0.0845","0.0564","","","0.1574","0.1954","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515848","13.1775","0.0003","13.2415","0.0003","18.3584","0.0004","93.46","0.001","97.33","0.001","90.471","0.001","3170.97","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C73 H80 B2 Fe N10 -","- C73 H80 B2 Fe N10 -","- C146 H160 B4 Fe2 N20 -","2","1","","Ni, Zhaoping; McDaniel, Ashley M.; Shores, Matthew P.","Ambient temperature anion-dependent spin state switching observed in “mostly low spin” heteroleptic iron(ii) diimine complexes","Chemical Science","2010","1","5","615","","10.1039/c0sc00303d","","","0.71073","MoKα","","0.0983","0.0698","","","0.1735","0.1928","","","","","","1.031","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1515849","13.04","0.003","13.169","0.003","22.292","0.005","76.65","0.03","79.24","0.03","60.99","0.03","3244.7","1.6","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C74 H76 B2 Fe N10 -","- C74 H76 B2 Fe N10 -","- C148 H152 B4 Fe2 N20 -","2","1","","Ni, Zhaoping; McDaniel, Ashley M.; Shores, Matthew P.","Ambient temperature anion-dependent spin state switching observed in “mostly low spin” heteroleptic iron(ii) diimine complexes","Chemical Science","2010","1","5","615","","10.1039/c0sc00303d","","","0.71073","MoKα","","0.0874","0.0612","","","0.1704","0.1831","","","","","","1.082","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1515850","45.6638","0.0008","12.6323","0.0002","24.6196","0.0004","90","","98.831","0.001","90","","14033.2","0.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C76 H76 B2 Fe N10 -","- C76 H76 B2 Fe N10 -","- C608 H608 B16 Fe8 N80 -","8","1","","Ni, Zhaoping; McDaniel, Ashley M.; Shores, Matthew P.","Ambient temperature anion-dependent spin state switching observed in “mostly low spin” heteroleptic iron(ii) diimine complexes","Chemical Science","2010","1","5","615","","10.1039/c0sc00303d","","","0.71073","MoKα","","0.0829","0.0563","","","0.1542","0.1653","","","","","","1.019","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515851","8.42","0.0004","10.445","0.0004","15.4972","0.0007","81.045","0.003","74.819","0.003","68.224","0.003","1218.9","0.1","160","1","160","1","","","","","","","","2","P -1","-P 1","2","","","","- C32 H30 -","- C32 H30 -","- C64 H60 -","2","1","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0821","0.053","","","0.1252","0.143","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515852","8.3091","0.0002","10.524","0.0002","15.4592","0.0003","80.8186","0.0009","74.9937","0.0011","67.8783","0.001","1206.7","0.04","160","1","160","1","","","","","","","","3","P -1","-P 1","2","","","","- C31 H29 N -","- C31 H29 N -","- C62 H58 N2 -","2","1","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0882","0.0558","","","0.1386","0.1591","","","","","","1.054","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515853","10.1034","0.0004","14.8715","0.0006","17.8686","0.0007","74.014","0.003","75.146","0.003","78.92","0.002","2473.28","0.18","160","1","160","1","","","","","","","","3","P -1","-P 1","2","","","","- C31 H29 N -","- C31 H29 N -","- C124 H116 N4 -","4","2","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0845","0.0546","","","0.1239","0.1458","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515854","18.9732","0.0007","14.5707","0.0005","8.6223","0.0004","90","","90","","90","","2383.66","0.16","160","1","160","1","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- C30 H28 N2 -","- C30 H28 N2 -","- C120 H112 N8 -","4","0.5","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0745","0.0485","","","0.113","0.1312","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515855","9.5378","0.0003","11.7657","0.0004","13.6855","0.0006","85.769","0.002","88.725","0.002","71.627","0.002","1453.51","0.09","160","1","160","1","","","","","","","","4","P -1","-P 1","2","","","","- C66 H72 Cl4 O4 -","- C58 H54 O4 -","- C58 H54 O4 -","1","0.5","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0998","0.0661","","","0.172","0.1903","","","","","","0.965","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515856","9.5501","0.0002","11.9607","0.0003","13.4618","0.0003","85.7591","0.0015","88.837","0.0013","71.1797","0.0013","1451.48","0.06","160","1","160","1","","","","","","","","5","P -1","-P 1","2","","","","- C61 H61 Cl8 N O4 -","- C57 H53 N O4 -","- C57 H53 N O4 -","1","0.5","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.1006","0.0786","","","0.2264","0.2454","","","","","","1.018","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515857","21.7475","0.0004","36.719","0.0011","12.9048","0.0007","90","","95.5386","0.001","90","","10257","0.7","160","1","160","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C64 H58 O4 -","- C64 H58 O4 -","- C512 H464 O32 -","8","2","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.1904","0.0876","","","0.1709","0.21","","","","","","1.104","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515858","29.4698","0.0004","13.9924","0.0002","16.0684","0.0002","90","","102.496","0.0008","90","","6468.88","0.15","160","1","160","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C82 H70 O4 -","- C82 H70 O4 -","- C328 H280 O16 -","4","1","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.1338","0.0868","","","0.2297","0.2708","","","","","","1.153","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515859","35.6175","0.001","9.396","0.0003","14.925","0.0004","90","","92.4734","0.0018","90","","4990.2","0.3","160","1","160","1","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C66 H50 O4 -","- C66 H50 O4 -","- C264 H200 O16 -","4","1","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0807","0.0724","","","0.1797","0.189","","","","","","1.073","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515860","12.9195","0.0003","26.1804","0.0007","13.8321","0.0003","90","","114.575","0.0012","90","","4254.73","0.18","160","1","160","1","","","","","","","","3","P 1 c 1","P -2yc","7","","","","- C52 H50 O4 -","- C52 H50 O4 -","- C208 H200 O16 -","4","2","","Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors","Chemical Science","2010","1","1","102","","10.1039/c0sc00117a","","","0.71073","MoKα","","0.0911","0.0526","","","0.0998","0.1166","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515861","37.295","0.004","37.295","0.004","37.295","0.004","90","","90","","90","","51874","10","150","2","150","2","","","","","","","","6","F -4 3 c","F -4a 2 3","219","","","","- C32 H138 Cu4 F4 N12 O33 -","- C29.7667 H96 Cu4 F4 N12 O32.28 -","- C714.4 H2304 Cu96 F96 N288 O774.72 -","24","0.25","","Seeber, Georg; Cooper, Geoffrey J. T.; Newton, Graham N.; Rosnes, Mali H.; Long, De-Liang; Kariuki, Benson M.; Kögerler, Paul; Cronin, Leroy","Following the self assembly of supramolecular MOFs using X-ray crystallography and cryospray mass spectrometry","Chemical Science","2010","1","1","62","","10.1039/c0sc00264j","","","1.5418","CuKα","","0.0592","0.0526","","","0.1495","0.1625","","","","","","1.138","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515862","28.3688","0.0003","28.3688","0.0003","12.3891","0.0002","90","","90","","120","","8634.8","0.19","150","2","150","2","","","","","","","","6","P -3 c 1","-P 3 2""c","165","","","","- C13 H44 Cu N6 O13 S2 -","- C12.5 H32 Cu N6 O10.5 S2 -","- C150 H384 Cu12 N72 O126 S24 -","12","1","","Seeber, Georg; Cooper, Geoffrey J. T.; Newton, Graham N.; Rosnes, Mali H.; Long, De-Liang; Kariuki, Benson M.; Kögerler, Paul; Cronin, Leroy","Following the self assembly of supramolecular MOFs using X-ray crystallography and cryospray mass spectrometry","Chemical Science","2010","1","1","62","","10.1039/c0sc00264j","","","1.54178","CuKα","","0.1324","0.0909","","","0.2439","0.2694","","","","","","0.929","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515863","13.8458","0.0015","22.974","0.003","13.2064","0.0015","90","","116.74","0.007","90","","3751.6","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C66 H76 F24 N12 O4 P4 -","- C66 H76 F24 N12 O4 P4 -","- C132 H152 F48 N24 O8 P8 -","2","0.5","","Sue, Chi-Hau; Basu, Subhadeep; Fahrenbach, Albert C.; Shveyd, Alexander K.; Dey, Sanjeev K.; Botros, Youssry Y.; Stoddart, J. Fraser","Enabling tetracationic cyclophane production by trading templates","Chemical Science","2010","1","1","119","","10.1039/c0sc00176g","","","1.54178","CuKα","","0.0609","0.0498","","","0.1224","0.137","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515864","7.3165","0.001","13.7561","0.0011","20.634","0.002","90","","97.195","0.008","90","","2060.4","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H32 F24 N4 P4 -","- C36 H32 F24 N4 P4 -","- C72 H64 F48 N8 P8 -","2","0.5","","Sue, Chi-Hau; Basu, Subhadeep; Fahrenbach, Albert C.; Shveyd, Alexander K.; Dey, Sanjeev K.; Botros, Youssry Y.; Stoddart, J. Fraser","Enabling tetracationic cyclophane production by trading templates","Chemical Science","2010","1","1","119","","10.1039/c0sc00176g","","","1.54178","CuKα","","0.1104","0.068","","","0.1683","0.1972","","","","","","0.982","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515865","14.258","0.003","18.699","0.004","23.046","0.005","90","","106.19","0.03","90","","5901","2","153","2","153","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C64.5 H58 Cl3 N O8 U -","- C64.5 H58 Cl3 N O8 U -","- C258 H232 Cl12 N4 O32 U4 -","4","1","","Beer, Stephan; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius","Encapsulation of the uranyl dication","Chemical Science","2010","1","1","43","","10.1039/c0sc00116c","","","0.71073","MoKα","","0.0957","0.061","","","0.1602","0.1765","","","","","","1.008","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515866","18.534","0.004","19.636","0.004","19.425","0.004","90","","97.62","0.03","90","","7007","3","296","2","296","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C73 H86 N2 O18 U -","- C73 H78 N2 O18 U -","- C292 H312 N8 O72 U4 -","4","1","","Beer, Stephan; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius","Encapsulation of the uranyl dication","Chemical Science","2010","1","1","43","","10.1039/c0sc00116c","","","0.71073","MoKα","","0.0838","0.0549","","","0.1264","0.1428","","","","","","1.013","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515867","13.9209","0.0003","15.6412","0.0004","17.1341","0.0004","104.914","0.001","106.384","0.001","102.47","0.001","3286.93","0.14","123","","123","","","","","","","","","8","P -1","-P 1","2","","","","- C71 H50 B F24 Ir N O P -","- C71 H50 B F24 Ir N O P -","- C142 H100 B2 F48 Ir2 N2 O2 P2 -","2","1","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0473","0.0324","","0.0447","0.0322","0.0311","","","","","","1.1021","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515868","13.5137","0.0006","19.4816","0.0009","27.1434","0.0011","90","","90","","90","","7146","0.5","123","","123","","","","","","","","","9","P 21 21 21","P 2ac 2ab","19","","","","- C68.95 H68.7 B Cl1.1 F24 Ir N O P -","- C68.95 H68.7 B Cl1.1 F24 Ir N O P -","- C275.8 H274.8 B4 Cl4.4 F96 Ir4 N4 O4 P4 -","4","1","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0314","0.0264","","0.0343","0.0285","0.0279","","","","","","1.1252","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515869","44.28","0.002","12.7293","0.0006","25.6592","0.0011","90","","95.409","0.004","90","","14398.5","1.1","123","","123","","","","","","","","","8","C 1 2 1","C 2y","5","","","","- C72 H74 B F24 Ir N O2 P -","- C72 H74 B F24 Ir N O2 P -","- C576 H592 B8 F192 Ir8 N8 O16 P8 -","8","2","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0707","0.0442","","0.0667","0.0428","0.0409","","","","","","0.975","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515870","12.8218","0.0004","14.836","0.0005","18.8757","0.0006","96.898","0.002","99.557","0.002","95.874","0.002","3487.6","0.2","123","","123","","","","","","","","","8","P 1","P 1","1","","","","- C77 H56 B F24 Ir N O P -","- C77 H56 B F24 Ir N O P -","- C154 H112 B2 F48 Ir2 N2 O2 P2 -","2","2","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0334","0.0273","","0.0445","0.0307","0.0304","","","","","","0.9675","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515871","7.6503","0.0002","12.8616","0.0004","18.8654","0.0006","106.228","0.001","98.815","0.002","101.265","0.001","1704.86","0.09","123","","123","","","","","","","","","4","P 1","P 1","1","","","","- C23 H19 N O -","- C23 H19 N O -","- C92 H76 N4 O4 -","4","4","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0446","0.0408","","0.0636","0.0472","0.0472","","","","","","1.1103","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515872","13.2952","0.0005","18.3006","0.0006","19.3162","0.0006","90","","98.362","0.002","90","","4649.9","0.3","173","","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H36 B F24 Ir -","- C48 H36 B F24 Ir -","- C192 H144 B4 F96 Ir4 -","4","1","","Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas","Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates","Chemical Science","2010","1","1","72","","10.1039/c0sc00223b","","","0.71073","MoKα","","0.0884","0.0424","","0.0718","0.0447","0.0447","","","","","","1.3459","","","","has coordinates","176435","2020-10-21","18:00:00",""