# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T06:22:28+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 'Faraday Discussions') 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
"1501627","9.9532","0.0003","9.9532","0.0003","26.7005","0.0011","90","","90","","90","","2645.12","0.16","293","2","293","2","","","","","","","","5","P 42/m m c","-P 4c 2","131","","","","- C30 H40 In N3 O14 -","- C22 H10 In O8 -","- C44 H20 In2 O16 -","2","0.125","","Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin","Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange","Faraday Discussions","2011","151","","19","","10.1039/c1fd00006c","","","0.71073","MoKα","","0.0805","0.0621","","","0.167","0.174","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501628","9.9617","0.0004","9.9617","0.0004","26.747","0.002","90","","90","","90","","2654.3","0.2","293","2","293","2","","","","","","","","5","P 42/m m c","-P 4c 2","131","","","","- C32 H38 In N3 O12 -","- C24 H12 In O8 -","- C48 H24 In2 O16 -","2","0.125","","Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin","Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange","Faraday Discussions","2011","151","","19","","10.1039/c1fd00006c","","","0.71073","MoKα","","0.178","0.0818","","","0.173","0.189","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501629","19.807","0.005","19.807","0.005","53.454","0.009","90","","90","","90","","20971","8","120","2","120","2","","","","","","","","6","I 41/a c d :2","-I 4bd 2c","142","","","","- C30 H36 F4 In N3 O14 -","- C22 H6 F4 In O8 -","- C352 H96 F64 In16 O128 -","16","0.5","","Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin","Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange","Faraday Discussions","2011","151","","19","","10.1039/c1fd00006c","","","0.6943","synchrotron","","0.0685","0.0548","","","0.168","0.177","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501630","9.9617","0.0004","9.9617","0.0004","26.747","0.002","90","","90","","90","","2654.3","0.2","293","2","293","2","","","","","","","","5","P 42/m m c","-P 4c 2","131","","","","- C34 H36 In N3 O12 -","- C26 H10 In O8 -","- C52 H20 In2 O16 -","2","0.125","","Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin","Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange","Faraday Discussions","2011","151","","19","","10.1039/c1fd00006c","","","0.71073","MoKα","","0.0908","0.0458","","","0.098","0.105","","","","","","1.01","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501645","8.2787","0.0006","12.8802","0.001","21.4315","0.0018","90","","94.937","0.007","90","","2276.8","0.3","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[CoCl(dmgH)2(C5H4N-PO3Et2)]","","","- C17 H28 Cl Co N5 O7 P -","- C17 H28 Cl Co N5 O7 P -","- C68 H112 Cl4 Co4 N20 O28 P4 -","4","1","","Lakadamyali, Fezile; Kato, Masaru; Reisner, Erwin","Colloidal metal oxide particles loaded with synthetic catalysts for solar H2 production","Faraday Discussions","2012","155","","191","","10.1039/c1fd00077b","","","0.71073","MoKα","","0.0515","0.0319","","","0.0662","0.0685","","","","","","0.896","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501646","9.2173","0.0005","9.9916","0.0008","22.5665","0.0017","90","","90","","90","","2078.3","0.3","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C26 H20 Cl N O4 -","- C26 H20 Cl N O4 -","- C104 H80 Cl4 N4 O16 -","4","1","","Kotani, Hiroaki; Ohkubo, Kei; Fukuzumi, Shunichi","Formation of a long-lived electron-transfer state of a naphthalene‒quinolinium ion dyad and the π-dimer radical cation","Faraday Discussions","2012","155","","89","","10.1039/c1fd00084e","","","0.7107","MoKα","","0.0798","0.0653","","","0.1852","0.2084","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507206","12.0463","0.0008","9.4802","0.0005","11.8853","0.0006","90","","110.191","0.003","90","","1273.91","0.13","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-(2-hydroxy-ethyl)-pyrrolidinium; 2,5-dihydroxy-benzoate","1-(2-hydroxy-ethyl)-pyrrolidinium; 2,5-dihydroxy-benzoate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.0512","0.0433","","","0.1189","0.1237","","","","","","1.101","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507207","6.708","0.0005","9.3067","0.0007","12.7864","0.0009","80.421","0.005","76.338","0.004","82.988","0.004","761.99","0.1","296","2","296","2","","","","","","","","4","P -1","-P 1","2","(3s,5s,7s)-adamantan-1-ammonium 2-hydroxybenzoate","(3s,5s,7s)-adamantan-1-ammonium 2-hydroxybenzoate","","- C17 H23 N O3 -","- C17 H23 N O3 -","- C34 H46 N2 O6 -","2","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.096","0.0503","","","0.117","0.1366","","","","","","0.998","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507208","10.808","0.002","6.5508","0.0013","21.104","0.004","90","","99.42","0.03","90","","1474","0.5","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(3s,5s,7s)-adamantan-1-ammonium benzoate","(3s,5s,7s)-adamantan-1-ammonium benzoate","","- C17 H23 N O2 -","- C17 H23 N O2 -","- C68 H92 N4 O8 -","4","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.26","0.0988","","","0.2099","0.2986","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507209","12.157","0.003","6.9992","0.0017","17.778","0.004","90","","92.728","0.014","90","","1511","0.6","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate","(3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate","","- C17 H23 N O4 -","- C17 H23 N O4 -","- C68 H92 N4 O16 -","4","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.1465","0.0712","","","0.153","0.1864","","","","","","0.906","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1507210","19.76","0.004","11.178","0.002","11.485","0.002","90","","95.28","0.01","90","","2526","0.8","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate","1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate","","- C13 H19 N O3 -","- C13 H19 N O3 -","- C104 H152 N8 O24 -","8","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.1095","0.0494","","","0.1098","0.1312","","","","","","0.999","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507211","10.165","0.001","12.302","0.001","11.254","0.001","90","","97.111","0.007","90","","1396.5","0.2","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","heptan-2-ammonium 2,5-dihydroxybenzoate","heptan-2-ammonium 2,5-dihydroxybenzoate","","- C14 H23 N O4 -","- C14 H23 N O4 -","- C56 H92 N4 O16 -","4","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.2183","0.105","","","0.1686","0.2021","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507212","11.668","0.002","9.365","0.001","12.161","0.002","90","","107.29","0.004","90","","1268.8","0.3","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-(2-hydroxyethyl)pyrrolidin-1-ium 2-hydroxybenzoate","1-(2-hydroxyethyl)pyrrolidin-1-ium 2-hydroxybenzoate","","- C13 H19 N O4 -","- C13 H19 N O4 -","- C52 H76 N4 O16 -","4","1","","Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.","Protic pharmaceutical ionic liquids and solids: Aspects of protonics","Faraday Discussions","2012","154","","335","","10.1039/c1fd00071c","","","0.71073","MoKα","","0.1383","0.0703","","","0.1851","0.221","","","","","","1.072","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1515891","21.659","0.013","23.21","0.019","26.022","0.014","90","","100.67","0.05","90","","12855","15","100","2","100","2","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C201 H189 Cl18 F12 N8 O20 P8 Pd4 S4 -","- C196 H184 Cl8 F12 N8 O20 P8 Pd4 S4 -","- C392 H368 Cl16 F24 N16 O40 P16 Pd8 S8 -","2","0.5","","Eastoe, Julian; Fairlamb, Ian J. S.; Fernández-Hernández, Jesús M.; Filali, Emane; Jeffery, John C.; Lloyd-Jones, Guy C.; Martorell, Aina; Meadowcroft, Antony; Norrby, Per-Ola; Riis-Johannessen, Thomas; Sale, David A.; Tomlin, Paula M.","Interrogation of a dynamic multi-catalyst ensemble in asymmetric catalysis","Faraday Discussions","2010","145","","27","","10.1039/b910022a","","","0.71073","MoKα","","0.1076","0.0824","","","0.2369","0.2667","","","","","","0.96","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515944","28.41","0.03","28.41","0.03","16.57","0.018","90","","90","","90","","13374","2","293","2","293","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C41.5 H29.5 N3 O2.75 -","- C41.5 H29 N3 O2.75 -","- C664 H464 N48 O44 -","16","1","","Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu","Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule","Faraday Discussions","2009","143","","205","","10.1039/b900684b","","","0.71073","MoKα","","0.1974","0.101","","","0.247","0.2866","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515945","10.7436","0.0005","15.0043","0.0009","25.7202","0.0012","81.728","0.004","89.451","0.004","73.073","0.005","3922.9","0.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C74 H39 F6 N3 O8 -","- C74 H39 F6 N3 O8 -","- C148 H78 F12 N6 O16 -","2","1","","Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu","Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule","Faraday Discussions","2009","143","","205","","10.1039/b900684b","","","1.54184","CuKα","","0.1466","0.1199","","","0.3306","0.353","","","","","","1.28","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515946","12.7723","0.0003","16.8766","0.0003","14.4195","0.0003","90","","90","","90","","3108.17","0.11","150","2","150","2","","","","","","","","4","I b a 2","I 2 -2c","45","","","","- C46 H27 N O4 -","- C46 H27 N O4 -","- C184 H108 N4 O16 -","4","0.5","","Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu","Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule","Faraday Discussions","2009","143","","205","","10.1039/b900684b","","","0.71073","MoKα","","0.055","0.0453","","","0.1016","0.1047","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516479","11.233","0.003","6.544","0.001","11.231","0.003","90","","95.89","0.02","90","","821.2","0.3","100","1","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Aspirin","2-(acetoyloxy)benzoic acid","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","","Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas","In situ neutron diffraction studies of single crystals and powders during microwave irradiation","Faraday Discussions","2003","122","","363","379","10.1039/b203379h","","","","neutron","","0.0958","0.0958","","","0.2369","0.2369","","","","","","1.468","","","","has coordinates","274633","2022-04-22","15:26:33",""
"1516480","11.233","0.003","6.544","0.001","11.231","0.003","90","","95.89","0.02","90","","821.2","0.3","100","1","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Aspirin","2-(acetoyloxy)benzoic acid","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","","Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas","In situ neutron diffraction studies of single crystals and powders during microwave irradiation","Faraday Discussions","2003","122","","363","379","10.1039/b203379h","","","","neutron","","0.1302","0.1302","","","0.309","0.309","","","","","","1.764","","","","has coordinates","274633","2022-04-22","15:26:34",""
"1516481","11.233","0.003","6.544","0.001","11.231","0.003","90","","95.89","0.02","90","","821.2","0.3","100","1","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Aspirin","2-(acetoyloxy)benzoic acid","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","","Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas","In situ neutron diffraction studies of single crystals and powders during microwave irradiation","Faraday Discussions","2003","122","","363","379","10.1039/b203379h","","","","neutron","","0.0954","0.0954","","","0.2433","0.2433","","","","","","1.424","","","","has coordinates","274633","2022-04-22","15:26:34",""
"1516482","11.233","0.003","6.544","0.001","11.231","0.003","90","","95.89","0.02","90","","821.2","0.3","100","1","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Aspirin","2-(acetoyloxy)benzoic acid","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","","Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas","In situ neutron diffraction studies of single crystals and powders during microwave irradiation","Faraday Discussions","2003","122","","363","379","10.1039/b203379h","","","","neutron","","0.1127","0.1127","","","0.2678","0.2678","","","","","","1.452","","","","has coordinates","274633","2022-04-22","15:26:34",""
"1516609","25.778","0.006","15.759","0.004","16.308","0.004","90","","105.245","0.004","90","","6392","3","93","","93","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 F10 Ir N6 P -","- C28 H18 F10 Ir N6 P -","- C224 H144 F80 Ir8 N48 P8 -","8","1","","Henwood, Adam F.; Evariste, Sloane; Slawin, Alexandra M. Z.; Zysman-Colman, Eli","Rigid biimidazole ancillary ligands as an avenue to bright deep blue cationic iridium(iii) complexes.","Faraday discussions","2014","174","","165","182","10.1039/c4fd00107a","","","0.71075","MoKα","","0.0801","0.0701","","","0.1819","0.1947","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516610","9.1029","0.0017","12.8618","0.0015","15.38","0.003","69.58","0.03","88.64","0.04","71.81","0.03","1595.8","0.7","125","","125","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H24 F10 Ir N6 P -","- C36 H24 F10 Ir N6 P -","- C72 H48 F20 Ir2 N12 P2 -","2","1","","Henwood, Adam F.; Evariste, Sloane; Slawin, Alexandra M. Z.; Zysman-Colman, Eli","Rigid biimidazole ancillary ligands as an avenue to bright deep blue cationic iridium(iii) complexes.","Faraday discussions","2014","174","","165","182","10.1039/c4fd00107a","","","1.54187","CuKα","","","0.1357","","","","0.3805","","","","","","1.647","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516728","7.9805","0.0007","8.5298","0.0008","14.3667","0.0014","78.092","0.008","85.576","0.008","86.494","0.007","953.05","0.16","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C17 H14 Cu2 I2 N P -","- C17 H14 Cu2 I2 N P -","- C34 H28 Cu4 I4 N2 P2 -","2","1","","Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario","Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.","Faraday discussions","2014","170","","93","107","10.1039/c3fd00164d","","","0.71073","MoKα","","0.1386","0.1225","","","","0.3395","","","","","","1.11","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516729","13.64705","","13.64705","","14.73999","","90","","90","","120","","2377.42","","","","293","","","","","","","","","6","P -3","-P 3","147","","","?PN14?","- C51 H42 Cu I N3 P3 -","- C51 H42 Cu I N3 P3 -","- C102 H84 Cu2 I2 N6 P6 -","2","0.333333","","Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario","Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.","Faraday discussions","2014","170","","93","107","10.1039/c3fd00164d","powder diffraction","","1.5406","CuKα","","","","","","","","","","1.78","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516730","16.7222","0.0003","13.9164","0.0003","16.4466","0.0003","90","","99.688","0.002","90","","3772.75","0.13","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C34 H28 Cu4 I4 N2 P2 -","- C34 H28 Cu4 I4 N2 P2 -","- C136 H112 Cu16 I16 N8 P8 -","4","1","","Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario","Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.","Faraday discussions","2014","170","","93","107","10.1039/c3fd00164d","","","0.71073","MoKα","","0.0621","0.0489","","","0.0933","0.0979","","","","","","1.174","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517077","51.114","0.008","51.114","0.008","24.362","0.005","90","","90","","120","","55122","17","223","2","223","1","","","","","","","","7","P -3","-P 3","147","","","","- C270.75 H371 Cd18 Cl8 N18 O105.92 Tb6 -","- C270.75 H371 Cd18 Cl8 N18 O105.917 Tb6 -","- C1624.5 H2226 Cd108 Cl48 N108 O635.5 Tb36 -","6","1","","Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.","FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications","Faraday Discussions","2014","","","","","10.1039/C4FD00117F","","","0.710747","MoKα","","0.1155","0.069","","","0.1754","0.2225","","","","","","1.062","","1518679","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1517078","54.777","0.011","62.244","0.012","79.935","0.016","90","","90","","90","","272542","9","223","2","223","1","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C360 H464 Cd24 Ho8 N24 O144 -","- C360 H464 Cd24 Ho8 N24 O144 -","- C5760 H7424 Cd384 Ho128 N384 O2304 -","16","0.5","","Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.","FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications","Faraday Discussions","2014","","","","","10.1039/C4FD00117F","","","0.710747","MoKα","","0.2426","0.0923","","","0.1641","0.1812","","","","","","0.951","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1517079","41.871","0.008","22.803","0.005","47.322","0.01","90","","112.91","0.03","90","","41618","18","223","2","223","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C268.5 H369.5 Cd18 Cl10 Lu6 N18 O101.5 -","- C268.5 H369.5 Cd18 Cl10 Lu6 N18 O101.5 -","- C1074 H1478 Cd72 Cl40 Lu24 N72 O406 -","4","0.5","","Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.","FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications","Faraday Discussions","2014","","","","","10.1039/C4FD00117F","","","0.710747","MoKα","","0.084","0.0722","","","0.1791","0.1889","","","","","","1.103","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1517080","51.304","0.007","51.304","0.007","24.418","0.005","90","","90","","120","","55660","16","223","1","223","1","","","","","","","","7","P -3","-P 3","147","","","","- C273.75 H384.5 Cd18 Cl8 Eu6 N18 O109.67 -","- C273.75 H384.5 Cd18 Cl8 Eu6 N18 O109.667 -","- C1642.5 H2307 Cd108 Cl48 Eu36 N108 O658 -","6","1","","Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.","FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications","Faraday Discussions","2014","","","","","10.1039/C4FD00117F","","","0.710747","MoKα","","0.1219","0.0754","","","0.1806","0.2142","","","","","","1.021","","1518678","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1517984","16.725","0.008","10.562","0.005","16.707","0.008","90","","111.932","0.008","90","","2738","2","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C12 H9 B F4 I N O2 -","- C12 H9 B F4 I N O2 -","- C96 H72 B8 F32 I8 N8 O16 -","8","1","","Stevenson, K. J.; Veneman, P. A.; Gearba, R. I.; Mueller, K. M.; Holliday, B. J.; Ohta, T.; Chan, C. K.","Controlled covalent modification of epitaxial single layer graphene on 6H-SiC (0001) with aryliodonium salts using electrochemical methods.","Faraday discussions","2014","172","","273","291","10.1039/c4fd00038b","","","0.71073","MoKα","","0.0365","0.0365","","","0.0889","0.0889","","","","","","1.249","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1518122","9.3571","0.001","16.7917","0.0012","17.242","0.002","90","","101.238","0.011","90","","2657.1","0.5","130","0.2","130","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H39 Br O4 -","- C28 H39 Br O4 -","- C112 H156 Br4 O16 -","4","1","","Ghiggino, Kenneth P.; Tilley, Andrew J.; Robotham, Benjamin; White, Jonathan M.","Excited state dynamics of organic semi-conducting materials.","Faraday discussions","2015","177","","111","119","10.1039/c4fd00171k","","","1.5418","CuKα","","0.0963","0.0491","","","0.098","0.1067","","","","","","0.785","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518310","13.4109","0.0002","16.2568","0.0004","27.9028","0.0006","90","","98.984","0.002","90","","6008.7","0.2","150","2","150","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C12 H28 Ba3 O26 -","- C12 Ba3 O26 -","- C96 Ba24 O208 -","8","1","","Boon, Matthew P.; Freeman, Sandra; Ogden, Mark I.; Oliveira, Allan; Richmond, William R.; Skelton, Brian W.; Jones, Franca","The many roles of mellitic acid during barium sulfate crystallization.","Faraday discussions","2015","179","","343","357","10.1039/c4fd00211c","","","0.71073","MoKα","","0.1026","0.0611","","","0.1561","0.1681","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518369","17.6085","0.0013","14.6572","0.001","36.079","0.003","90","","95.66","0.003","90","","9266.3","1.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C129 H67 Cl12 N -","- C128.999 H66.999 Cl11.997 N -","- C515.996 H267.996 Cl47.988 N4 -","4","1","","Kratzer, Andreas; Englert, Jan M.; Lungerich, Dominik; Heinemann, Frank W.; Jux, Norbert; Hirsch, Andreas","Synthesis and first X-ray structure of a hexa-peri-hexabenzocoronene-fullerene-dyad: a model for an inter-carbon-allotrope hybrid.","Faraday discussions","2014","173","","297","310","10.1039/c4fd00069b","","","1.54178","CuKα","","0.1202","0.1112","","","0.326","0.3339","","","","","","2.767","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1518370","27.352","0.0012","10.715","0.0005","24.122","0.0013","90","","121.948","0.0011","90","","5998.8","0.5","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3,6-bis(1,1-dimethylethyl)-9-(3-(1,1dimethylethyl)-2-hydroxy-5-methoxyphenyl)- 2-hydroxy-8-methoxydibenzo[b,d]furan","","- C65 H82 Cl2 O10 -","- C65 H82 Cl2 O10 -","- C260 H328 Cl8 O40 -","4","0.5","","Elsler, B.; Schollmeyer, D.; Waldvogel, S. R.","Synthesis of iodobiaryls and dibenzofurans by direct coupling at BDD anodes.","Faraday discussions","2014","172","","413","420","10.1039/c4fd00049h","","","0.71073","MoKα","","0.077","0.0526","","","0.1297","0.1452","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518537","7.4245","0.0005","13.2237","0.0008","24.7183","0.0016","96.898","0.001","96.177","0.001","90.664","0.001","2394.5","0.3","569","2","569","2","","","","","","","synthesis as described","5","P -1","-P 1","2","","rimonaban monohydrate","","- C22 H23 Cl3 N4 O2 -","- C22 H23 Cl3 N4 O2 -","- C88 H92 Cl12 N16 O8 -","4","2","","Fours, Baptiste; Cartigny, Yohann; Petit, Samuel; Coquerel, Gérard","Formation of new polymorphs without any nucleation step. Desolvation of the rimonabant monohydrate: directional crystallisation concomitant to smooth dehydration.","Faraday discussions","2015","179","","475","488","10.1039/c4fd00222a","","x-ray","0.71073","MoKα","","0.0928","0.0453","","","0.095","0.1072","","","","","","0.829","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1520499","10.4996","0.0004","13.3012","0.0005","13.4802","0.0006","80.434","0.002","82.981","0.002","86.221","0.002","1840.52","0.13","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C37.35 H42.46 Cl2 N6 O3.88 Ru -","- C37.35 H32 Cl2 N6 O3.88 Ru -","- C74.7 H64 Cl4 N12 O7.76 Ru2 -","2","1","","Tong, Lianpeng; Zong, Ruifa; Zhou, Rongwei; Kaveevivitchai, Nattawut; Zhang, Gang; Thummel, Randolph P.","Ruthenium catalysts for water oxidation involving tetradentate polypyridine-type ligands.","Faraday discussions","2015","185","","87","104","10.1039/c5fd00051c","","","1.54178","CuKα","","0.0395","0.0378","","","0.1018","0.1039","","","","","","1.096","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"1520961","9.2828","0.0008","22.6451","0.0019","24.351","0.002","90","","97.192","0.001","90","","5078.5","0.7","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","complex 3","","","- C45 H27 B Cl8 F8 Ir N4 -","- C45 H27 B Cl8 F8 Ir N4 -","- C180 H108 B4 Cl32 F32 Ir4 N16 -","4","1","","Monti, Filippo; Baschieri, Andrea; Matteucci, Elia; Mazzanti, Andrea; Sambri, Letizia; Barbieri, Andrea; Armaroli, Nicola","A chelating diisocyanide ligand for cyclometalated Ir(iii) complexes with strong and tunable luminescence.","Faraday discussions","2015","185","","233","248","10.1039/c5fd00064e","","","0.71073","MoKα","","0.0781","0.0589","","","0.147","0.1568","","","","","","1.131","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"1540587","8.1809","0.0001","8.1809","0.0001","8.1809","0.0001","90","","90","","90","","547.524","0.012","293","","293","","","","","","","","","5","I -4 3 m","I -4 2 3","217","","","","- Co2.581 F6 Mn0.419 O6 Sb4 -","- Co2.58 F6 Mn0.42 O6 Sb4 -","- Co5.16 F12 Mn0.84 O12 Sb8 -","2","0.0416667","","Svengren, H.; Torapava, N.; Athanassiadis, I.; Ali, S. I.; Johnsson, M.","A transition metal oxofluoride offering advantages in electrocatalysis and potential use in applications.","Faraday discussions","2016","188","","481","498","10.1039/c5fd00169b","","x-ray","0.71069","MoKα","","0.0232","0.0228","","","0.0293","0.0294","","","","1.99","1.99","1.98","","","","has coordinates","185552","2020-10-21","18:00:00",""
"1542986","54.734","0.011","27.619","0.006","35.243","0.007","90","","90","","90","","53277","19","223","2","223","1","","","","","","","","7","P n a 21","P 2c -2n","33","","Cd-Nd-cluster","","- C342 H428 Cd24 Cl7 N24 Nd8 O128 -","- C342 H428 Cd24 Cl7 N24 Nd8 O128 -","- C1368 H1712 Cd96 Cl28 N96 Nd32 O512 -","4","1","","Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming","Anisotropic lanthanide-based nano-clusters for imaging applications.","Faraday discussions","2016","191","","465","","10.1039/c6fd00018e","","","0.710747","MoKα","","0.1213","0.1018","","","0.2608","0.2844","","","","","","1.047","","","","has coordinates","187152","2020-10-21","18:00:00",""
"1542987","54.106","0.011","27.127","0.005","34.876","0.007","90","","90","","90","","51189","17","223","2","223","1","","","","","","","","7","P n a 21","P 2c -2n","33","","Cd-Tb-cluster","","- C342 H428 Cd24 Cl7 N24 O128 Tb8 -","- C342 H428 Cd24 Cl7 N24 O128 Tb8 -","- C1368 H1712 Cd96 Cl28 N96 O512 Tb32 -","4","1","","Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming","Anisotropic lanthanide-based nano-clusters for imaging applications.","Faraday discussions","2016","191","","465","","10.1039/c6fd00018e","","","0.710747","MoKα","","0.2224","0.1038","","","0.2098","0.2575","","","","","","0.94","","","","has coordinates","187152","2020-10-21","18:00:00",""
"1542988","15.462","0.003","19.156","0.004","19.871","0.004","90","","107.63","0.03","90","","5609","2","223","2","223","1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Ni-Nd-cluster","","- C56 H50 Br4 N8 Nd2 Ni4 O51.5 -","- C56 H50 Br4 N8 Nd2 Ni4 O51.5 -","- C112 H100 Br8 N16 Nd4 Ni8 O103 -","2","0.5","","Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming","Anisotropic lanthanide-based nano-clusters for imaging applications.","Faraday discussions","2016","191","","465","","10.1039/c6fd00018e","","","0.710747","MoKα","","0.0982","0.0781","","","0.2092","0.228","","","","","","1.027","","","","has coordinates","187152","2020-10-21","18:00:00",""
"1543715","10.0233","0.0006","7.3836","0.0005","20.4729","0.0013","90","","93.2347","0.0019","90","","1512.75","0.17","296","0.2","296","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(4-Isocyano-4'-propoxy-1,1'-biphenyl)gold(I) chloride","","- C16 H15 Au Cl N O -","- C16 H15 Au Cl N O -","- C64 H60 Au4 Cl4 N4 O4 -","4","1","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.0434","0.0401","","","0.1003","0.1029","","","","","","0.994","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543716","10.2724","0.0005","13.7308","0.0007","14.1704","0.0007","61.476","0.001","71","0.002","69.885","0.002","1617.15","0.14","296","0.2","296","0.2","","","","","","","","6","P -1","-P 1","2","","(4-Butoxy-4'-isocyano-1,1'-biphenyl)gold(I) chloride","","- C17 H17 Au Cl N O -","- C17 H17 Au Cl N O -","- C68 H68 Au4 Cl4 N4 O4 -","4","2","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.0461","0.036","","","0.1124","0.1207","","","","","","1.109","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543717","35.545","0.009","7.0033","0.0017","6.8729","0.0016","90","","92.118","0.005","90","","1709.7","0.7","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(4-Isocyano-4'-pentyloxy-1,1'-biphenyl)gold(I) chloride","","- C18 H19 Au Cl N O -","- C18 H19 Au Cl N O -","- C72 H76 Au4 Cl4 N4 O4 -","4","1","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.0777","0.0531","","","0.1613","0.1811","","","","","","1.077","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543718","76.128","0.014","7.0364","0.0013","6.8648","0.0012","90","","91.305","0.004","90","","3676.3","1.2","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(4-Hexyloxy-4'-isocyano-1,1'-biphenyl)gold(I) chloride","","- C19 H21 Au Cl N O -","- C19 H21 Au Cl N O -","- C152 H168 Au8 Cl8 N8 O8 -","8","1","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.1637","0.0864","","","0.2309","0.2748","","","","","","1.076","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543719","78.931","0.009","7.0341","0.0008","6.8739","0.0008","90","","91.828","0.003","90","","3814.5","0.8","296","0.2","296","0.2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(4-Heptyloxy-4'-isocyano-1,1'-biphenyl)gold(I) chloride","","- C20 H23 Au Cl N O -","- C20 H23 Au Cl N O -","- C160 H184 Au8 Cl8 N8 O8 -","8","1","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.0795","0.046","","","0.1402","0.1693","","","","","","0.897","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543720","42.33","0.02","7.082","0.003","6.912","0.003","90","","91.738","0.009","90","","2071.1","1.6","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(4-Isocyano-4'-octyloxy-1,1'-biphenyl)gold(I) chloride","","- C21 H25 Au Cl N O -","- C21 H25 Au Cl N O -","- C84 H100 Au4 Cl4 N4 O4 -","4","1","","Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu","Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.","Faraday discussions","2017","196","","269","283","10.1039/c6fd00157b","","","0.71073","MoKα","","0.1102","0.0727","","","0.1992","0.2207","","","","","","1.143","","","","has coordinates","193857","2020-10-21","18:00:00",""
"1543731","10.8613","0.0006","13.0319","0.0007","26.5818","0.0015","89.75","0.0009","82.163","0.0009","72.238","0.0009","3546.9","0.3","120","2","120","2","","","","","","","","3","P -1","-P 1","2","","1,1-Dicyano-2-(4-pyrrolidinephenyl)ethylene","","- C14 H13 N3 -","- C14 H13 N3 -","- C168 H156 N36 -","12","6","","Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario","Structure-activity relationship for the solid state emission of a new family of ""push-pull""π-extended chromophores.","Faraday discussions","2017","196","","143","161","10.1039/c6fd00161k","","","0.71073","MoKα","","0.0872","0.0642","","","0.1649","0.1794","","","","","","1.071","","","","has coordinates,has disorder","193854","2020-10-21","18:00:00",""
"1543732","17.518","0.004","8.6661","0.0015","10.772","0.003","90","","110.164","0.005","90","","1535.1","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,1-Dicyano-2,2-bis(4-dimethoxyphenyl)ethylene","","- C18 H14 N2 O2 -","- C18 H14 N2 O2 -","- C72 H56 N8 O8 -","4","0.5","","Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario","Structure-activity relationship for the solid state emission of a new family of ""push-pull""π-extended chromophores.","Faraday discussions","2017","196","","143","161","10.1039/c6fd00161k","","","0.71073","MoKα","","0.0882","0.0491","","","0.1127","0.1323","","","","","","1.007","","","","has coordinates","193854","2020-10-21","18:00:00",""
"1543746","6.3523","0.0002","8.0207","0.0002","16.3894","0.0004","92.3795","0.0018","95.9413","0.0018","110.114","0.0017","777.24","0.04","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H40 B2 O4 -","- C35 H40 B2 O4 -","- C35 H40 B2 O4 -","1","0.5","","Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric","Probing the nature of peripheral boryl groups within luminescent tellurophenes.","Faraday discussions","2017","196","","255","268","10.1039/c6fd00172f","","","1.54178","CuKα","","0.074","0.0605","","","0.1701","0.1826","","","","","","1.046","","","","has coordinates,has disorder","193858","2020-10-21","18:00:00",""
"1543747","18.8131","0.0003","11.1794","0.0002","26.4236","0.0005","90","","93.0441","0.0006","90","","5549.55","0.17","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C50 H92 B2 N4 O6 Te -","- C50 H92 B2 N4 O6 Te -","- C200 H368 B8 N16 O24 Te4 -","4","0.5","","Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric","Probing the nature of peripheral boryl groups within luminescent tellurophenes.","Faraday discussions","2017","196","","255","268","10.1039/c6fd00172f","","","1.54178","CuKα","","0.0214","0.0212","","","0.0559","0.056","","","","","","1.089","","","","has coordinates","193858","2020-10-21","18:00:00",""
"1543748","10.3086","0.0002","15.0795","0.0003","21.3795","0.0004","90","","93.2679","0.0007","90","","3318.01","0.11","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H52 B2 N2 O4 Te -","- C31 H52 B2 N2 O4 Te -","- C124 H208 B8 N8 O16 Te4 -","4","1","","Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric","Probing the nature of peripheral boryl groups within luminescent tellurophenes.","Faraday discussions","2017","196","","255","268","10.1039/c6fd00172f","","","1.54178","CuKα","","0.0266","0.0261","","","0.0665","0.0668","","","","","","1.062","","","","has coordinates","193858","2020-10-21","18:00:00",""
"1543754","46.53","0.009","6.7629","0.0014","7.2639","0.0015","90","","97.22","0.03","90","","2267.7","0.8","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","(2Z, 2'Z)-3,3'-(1,4-phenylene)bis(2-(naphthalen-2-yl) acrylonitrile","PBNA","","- C32 H20 N2 -","- C32 H20 N2 -","- C128 H80 N8 -","4","0.5","","Liu, Liqun; Wang, Kai; Deng, Jian; Zhang, Zhe; Wang, Yan; Ma, Yuguang","Restorable piezochromism phenomenon in an AIE molecular crystal: combined synchronous Raman scattering.","Faraday discussions","2017","196","","415","426","10.1039/c6fd00154h","","","0.71073","MoKα","","0.0868","0.0512","","","0.1285","0.143","","","","","","0.949","","","","has coordinates","193856","2020-10-21","18:00:00",""
"1543879","8.6902","0.0017","13.87","0.003","17.377","0.004","90","","102.8","0.03","90","","2042.5","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4FI-1","BP4VA FI-1","","- C20 H10 F3 I3 N -","- C20 H10 F3 I3 N -","- C80 H40 F12 I12 N4 -","4","1","","Liu, Yingjie; Ma, Suqian; Xu, Bin; Tian, Wenjing","Construction and function of a highly efficient supramolecular luminescent system.","Faraday discussions","2017","196","","219","229","10.1039/c6fd00166a","","","0.71073","MoKα","","0.0646","0.0462","","","0.1237","0.1414","","","","","","1.035","","","","has coordinates","193855","2020-10-21","18:00:00",""
"1543880","5.142","0.001","12.724","0.003","16.436","0.003","109.15","0.03","96","0.03","93.79","0.03","1004.5","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","4FI-2","BP4VA FI-2","","- C40 H20 F6 I6 N2 -","- C40 H20 F6 I6 N2 -","- C40 H20 F6 I6 N2 -","1","0.5","","Liu, Yingjie; Ma, Suqian; Xu, Bin; Tian, Wenjing","Construction and function of a highly efficient supramolecular luminescent system.","Faraday discussions","2017","196","","219","229","10.1039/c6fd00166a","","","0.71073","MoKα","","0.0447","0.0354","","","0.0787","0.0815","","","","","","1.065","","","","has coordinates","193855","2020-10-21","18:00:00",""
"1543895","10.531","0.0011","15.6321","0.0015","13.7351","0.0018","90","","94.071","0.01","90","","2255.4","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 N2 O3 -","- C12 H12 N2 O3 -","- C96 H96 N16 O24 -","8","2","","Gupta, Vinod Kumar; Singh, Ram Adhar","Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.","Faraday discussions","2017","196","","131","142","10.1039/c6fd00158k","","","0.71073","MoKα","","0.1469","0.0818","","","0.2164","0.2624","","","","","","0.981","","","","has coordinates","193859","2020-10-21","18:00:00",""
"1543896","3.9225","0.0003","10.7762","0.0009","23.142","0.002","90","","93.453","0.007","90","","976.43","0.14","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H10 N2 O2 -","- C11 H10 N2 O2 -","- C44 H40 N8 O8 -","4","1","","Gupta, Vinod Kumar; Singh, Ram Adhar","Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.","Faraday discussions","2017","196","","131","142","10.1039/c6fd00158k","","","0.71073","MoKα","","0.0796","0.0466","","","0.1021","0.1223","","","","","","1.036","","","","has coordinates","193859","2020-10-21","18:00:00",""
"1545578","5.6232","0.0002","22.4248","0.0007","5.8554","0.0002","90","","93.3206","0.0016","90","","737.12","0.04","100","2","100.01","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C11 H16 Br3 F N2 -","- C11 H16 Br3 F N2 -","- C22 H32 Br6 F2 N4 -","2","0.5","","Rosokha, Sergiy V.","Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding","Faraday Discussions","2017","203","","315","332","10.1039/C7FD00074J","","","1.54178","CuKα","","0.022","0.0208","","","0.054","0.0554","","","","","","1.051","","","","has coordinates,has disorder","282777","2023-04-20","11:56:45",""
"1545579","14.0422","0.0003","5.9462","0.0001","20.4996","0.0004","90","","93.4347","0.0011","90","","1708.6","0.06","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H24 Br12 N6 O4 -","- C18 H24 Br12 N6 O4 -","- C36 H48 Br24 N12 O8 -","2","0.5","","Rosokha, Sergiy V.","Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding","Faraday Discussions","2017","203","","315","332","10.1039/C7FD00074J","","","0.71073","MoKα","","0.034","0.0221","","","0.0513","0.0674","","","","","","1.111","","","","has coordinates","282777","2023-04-20","11:56:45",""
"1548750","26.79861","0.0002","26.79861","0.0002","26.79861","0.0002","90","","90","","90","","19245.8","0.2","293","","293","","","","","","","","","5","F m -3 m","-F 4 2 3","225","","","","- C79.511 N0 O30.762 Pd0.546 Zr6 -","- C79.5 O30.72 Pd0.552 Zr6 -","- C318 O122.88 Pd2.208 Zr24 -","4","0.0208333","","Bugaev, A. L.; Guda, Alexander A.; Lomachenko, Kirill A.; Kamyshova, Elizaveta G.; Soldatov, Mikhail A.; Kaur, Gurpreet; Øien-Ødegaard, Sigurd; Braglia, Luca; Lazzarini, Andrea; Manzoli, Maela; Bordiga, Silvia; Olsbye, Unni; Lillerud, Karl P.; Soldatov, Alexander V.; Lamberti, Carlo","Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons.","Faraday discussions","2018","208","0","287","306","10.1039/c7fd00224f","powder diffraction","x-ray","0.51353","","","0.0381","0.0378","","0.0583","0.0583","","","","15.28","","","","","","","has coordinates","230084","2020-10-21","18:00:00",""
"1549248","16.565","0.004","10.745","0.003","31.067","0.008","90","","92.088","0.006","90","","5526","2","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C57 H60 Cl2 N12 -","- C57 H60 Cl2 N12 -","- C228 H240 Cl8 N48 -","4","1","","McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew","Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage","Faraday Discussions","2018","","","","","10.1039/C8FD00031J","","x-ray","0.6889","","","0.1869","0.0958","","","0.2278","0.2865","","","","","","0.986","","","","has coordinates,has disorder","207358","2020-10-21","18:00:00",""
"1549249","10.654","0.003","23.151","0.006","25.363","0.007","90","","90","","90","","6256","3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C65 H69 Cl3 N12 -","- C65 H69 Cl3 N12 -","- C260 H276 Cl12 N48 -","4","1","","McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew","Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage","Faraday Discussions","2018","","","","","10.1039/C8FD00031J","","x-ray","0.7749","synchrotron","","0.1079","0.0654","","","0.1399","0.1596","","","","","","1.005","","","","has coordinates,has disorder","207358","2020-10-21","18:00:00",""
"1549250","21.3987","0.0016","21.3987","0.0016","21.3164","0.0018","90","","90","","120","","8453.2","1.1","100","","100","","","","","","","","","4","R 3","R 3","146","","","","- C103.75 H111.5 Cl15.5 N24 -","- C103.75 H111.5 Cl15.4999 N24 -","- C311.25 H334.499 Cl46.4997 N72 -","3","","","McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew","Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage","Faraday Discussions","2018","","","","","10.1039/C8FD00031J","","x-ray","0.6889","","","0.0973","0.0912","","","0.2501","0.2591","","","","","","1.065","","","","has coordinates,has disorder","207358","2020-10-21","18:00:00",""
"1549251","24.3478","0.0005","24.3478","0.0005","24.3478","0.0005","90","","90","","90","","14433.7","0.5","100","2","100.15","","","","","","","","","4","F 2 3","F 2 2 3","196","","","","- C106 H96 Cl40 N24 -","- C106 H96 Cl39.9792 N24 -","- C424 H384 Cl159.917 N96 -","4","0.0833333","","McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew","Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage","Faraday Discussions","2018","","","","","10.1039/C8FD00031J","","x-ray","0.71073","MoKα","","0.0551","0.0468","","","0.1329","0.1428","","","","","","1.046","","","","has coordinates","207358","2020-10-21","18:00:00",""
"1549252","17.1487","0.0011","18.3913","0.0011","24.7171","0.0015","73.378","0.002","72.98","0.002","76.7","0.002","7050.9","0.8","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C107.33 H107.33 Cl33.97 N24 -","- C107.323 H107.323 Cl33.9678 N24 -","- C214.645 H214.645 Cl67.9356 N48 -","2","1","","McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew","Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage","Faraday Discussions","2018","","","","","10.1039/C8FD00031J","","x-ray","0.71073","MoKα","","0.0967","0.0798","","","0.2284","0.2512","","","","","","1.038","","","","has coordinates,has disorder","207358","2020-10-21","18:00:00",""
"1549372","10.77117","0.0005","11.01902","0.00013","11.43023","0.00026","90","","117.742","0.00023","90","","1200.68","0.06","250","","250","","","","","","","","","5","P 1 21 1","P 2yb","4","ROY R05","2-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile","","- C12 H9 N3 O2 S -","- C12 H9 N3 O2 S -","- C48 H36 N12 O8 S4 -","4","2","","Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai; Xu, Wenqian; Dooryhee, Eric; Nichols, Shane M.; Ward, Michael D.; Kahr, Bart; Zhu, Qiang","ROY revisited, again: the eighth solved structure.","Faraday discussions","2018","211","0","477","491","10.1039/c8fd00039e","powder diffraction","x-ray","0.18342","synchrotron","","","","","","","","","1.783","0.208","","","","","","","has coordinates","287933","2023-12-01","14:27:52",""
"1549732","27.997","0.004","4.918","0.001","28.971","0.004","90","","108.987","0.001","90","","3772","1.1","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-m100(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0429","0.0383","","","0.1129","0.1297","","","","","","1.172","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549733","35.652","0.01","5.206","0.002","22.743","0.006","90","","117.418","0.014","90","","3747","2","10","2","10","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","loratadine-form2-He","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","0.711","synchrotron","","0.0525","0.0466","","","0.1134","0.1246","","","","","","1.088","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549734","27.844","0.016","4.867","0.003","28.892","0.016","90","","108.98","0.03","90","","3702","4","10","2","10","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","loratadine-form1","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","0.711","MoKα","","0.0324","0.0321","","","0.0826","0.0828","","","","","","1.055","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549735","28.502","0.015","5.051","0.004","29.231","0.016","90","","109.51","0.03","90","","3967","4","353","2","353","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-p80(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.101","0.0798","","","0.2437","0.2792","","","","","","1.088","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549736","28.301","0.004","4.998","0.001","29.154","0.004","90","","109.217","0.006","90","","3894","1.1","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-p25","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0671","0.0559","","","0.1587","0.1753","","","","","","1.076","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549737","28.201","0.006","4.972","0.001","29.106","0.007","90","","109.077","0.01","90","","3857","1.5","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-0deg(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0541","0.0458","","","0.1252","0.1431","","","","","","1.105","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1549738","27.906","0.004","4.886","0.001","28.927","0.005","90","","109.016","0.005","90","","3728.9","1.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-m173(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0383","0.0356","","","0.1088","0.116","","","","","","1.118","","","","has coordinates,has disorder","230083","2020-10-21","18:00:00",""
"1550310","10.1497","0.0004","11.3546","0.0004","29.0077","0.0011","90","","95.69","0.002","90","","3326.5","0.2","140","2","140","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","[(H)2Rh(PNMeP)2]","","- C23 H56 F3 N2 O3 P4 Rh S -","- C23 H56 F3 N2 O3 P4 Rh S -","- C92 H224 F12 N8 O12 P16 Rh4 S4 -","4","1","","Walsh, Aaron P.; Laureanti, Joseph A.; Katipamula, Sriram; Chambers, Geoffrey M.; Priyadarshani, Nilusha; Lense, Sheri; Bays, J. Timothy; Linehan, John C.; Shaw, Wendy J.","Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO<sub>2</sub> hydrogenation.","Faraday discussions","2019","215","0","123","140","10.1039/c8fd00164b","","","0.71073","MoKα","","0.0434","0.0299","","","0.065","0.0705","","","","","","1.026","","","","has coordinates,has disorder","224593","2020-10-21","18:00:00",""
"1550432","24.9341","0.0005","15.1575","0.0003","22.1525","0.0004","90","","114.583","0.0006","90","","7613.4","0.3","193","2","193","2","","","","","","","","9","C 1 2/c 1","-C 2yc","15","","[Pd(PNP-C1-Me)2](BF4)2","","- C65.56 H77.12 B2 Cl7.12 F8 N2 O8.38 P4 Pd0.98 -","- C65.56 H77.12 B2 Cl7.12 F8 N2 O8.38 P4 Pd0.978 -","- C262.24 H308.48 B8 Cl28.48 F32 N8 O33.52 P16 Pd3.912 -","4","0.5","","Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter","Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.","Faraday discussions","2019","215","0","141","161","10.1039/c8fd00162f","","","0.71073","MoKα","","0.0529","0.0442","","","0.1134","0.1187","","","","","","1.071","","","","has coordinates","224592","2020-10-21","18:00:00",""
"1550433","12.3522","0.0003","26.1118","0.0006","13.6448","0.0003","90","","113.138","0.001","90","","4046.96","0.16","193","2","193","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","[PdCl(PNP-C2-Me)](PF6)","","- C35 H30 Cl3 F6 N O4.4 P3 Pd -","- C35 H30 Cl3 F6 N O4.4 P3 Pd -","- C140 H120 Cl12 F24 N4 O17.6 P12 Pd4 -","4","1","","Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter","Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.","Faraday discussions","2019","215","0","141","161","10.1039/c8fd00162f","","","0.71073","MoKα","","0.0424","0.0387","","","0.1017","0.1033","","","","","","1.088","","","","has coordinates","224592","2020-10-21","18:00:00",""
"1550434","12.9976","0.0002","18.6574","0.0003","14.6755","0.0002","90","","105.169","0.0005","90","","3434.83","0.09","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[PdCl2(PNP-C1-Me)]","","- C33 H38 Cl2 N2 O4 P2 Pd -","- C33 H38 Cl2 N2 O4 P2 Pd -","- C132 H152 Cl8 N8 O16 P8 Pd4 -","4","1","","Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter","Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.","Faraday discussions","2019","215","0","141","161","10.1039/c8fd00162f","","","0.71073","MoKα","","0.0287","0.0249","","","0.0578","0.0598","","","","","","1.125","","","","has coordinates","224592","2020-10-21","18:00:00",""
"1550435","11.7989","0.0002","15.5485","0.0002","23.5593","0.0003","90","","101.232","0.0004","90","","4239.29","0.11","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","[NiCl2(PNP-C1-iPr)]","","- C35 H41 Cl8 N Ni O4 P2 -","- C35 H41 Cl8 N Ni O4 P2 -","- C140 H164 Cl32 N4 Ni4 O16 P8 -","4","1","","Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter","Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.","Faraday discussions","2019","215","0","141","161","10.1039/c8fd00162f","","","0.71073","MoKα","","0.0269","0.0242","","","0.0619","0.0637","","","","","","1.035","","","","has coordinates","224592","2020-10-21","18:00:00",""
"1550436","12.8814","0.0002","18.6698","0.0003","14.5746","0.0002","90","","105.006","0.0005","90","","3385.56","0.09","183","2","183","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[NiCl2(PNP-C1-Me)]","","- C33 H38 Cl2 N2 Ni O4 P2 -","- C33 H38 Cl2 N2 Ni O4 P2 -","- C132 H152 Cl8 N8 Ni4 O16 P8 -","4","1","","Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter","Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.","Faraday discussions","2019","215","0","141","161","10.1039/c8fd00162f","","","0.71073","MoKα","","0.0254","0.0216","","","0.0519","0.0537","","","","","","1.063","","","","has coordinates","224592","2020-10-21","18:00:00",""
"1550951","19.752","0.0006","8.4978","0.00019","34.8959","0.0007","90","","101.384","0.0008","90","","5742","0.2","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H46 N2 Ru2 -","- C32 H46 N2 Ru2 -","- C256 H368 N16 Ru16 -","8","1","","Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru","Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site","Faraday Discussions","2019","","","","","10.1039/C9FD00029A","","","0.71069","MoKα","","0.0268","0.0224","","","0.0486","0.0504","","","","","","1.064","","","","has coordinates","214812","2020-10-21","18:00:00",""
"1550952","10.3925","0.0004","11.225","0.0005","17.5502","0.0008","86.627","0.002","86.435","0.001","63.919","0.001","1834.17","0.14","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H47 F6 N3 Ru2 -","- C37 H47 F6 N3 Ru2 -","- C74 H94 F12 N6 Ru4 -","2","1","","Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru","Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site","Faraday Discussions","2019","","","","","10.1039/C9FD00029A","","","0.71069","MoKα","","0.0356","0.0312","","","0.0779","0.081","","","","","","1.026","","","","has coordinates","214812","2020-10-21","18:00:00",""
"1550953","21.875","0.003","17.503","0.002","16.448","0.002","90","","112.87","0.008","90","","5802.5","1.3","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H42 N2 Ru2 -","- C32 H42 N2 Ru2 -","- C256 H336 N16 Ru16 -","8","1","","Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru","Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site","Faraday Discussions","2019","","","","","10.1039/C9FD00029A","","","0.71069","MoKα","","0.1146","0.0537","","","0.1018","0.123","","","","","","0.956","","","","has coordinates","214812","2020-10-21","18:00:00",""
"1550954","16.0588","0.0004","19.8061","0.0004","10.6735","0.0002","90","","90","","90","","3394.84","0.13","123","2","123","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C36 H48 N2 O4 Ru2 -","- C36 H48 N2 O4 Ru2 -","- C144 H192 N8 O16 Ru8 -","4","0.5","","Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru","Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site","Faraday Discussions","2019","","","","","10.1039/C9FD00029A","","","0.71069","MoKα","","0.0242","0.0228","","","0.0581","0.0589","","","","","","1.08","","","","has coordinates,has disorder","214812","2020-10-21","18:00:00",""
"1550955","10.8926","0.0009","16.1224","0.0014","16.4294","0.0012","89.244","0.002","78.917","0.002","77.643","0.002","2764.7","0.4","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H40 N2 Ru2 -","- C32 H40 N2 Ru2 -","- C128 H160 N8 Ru8 -","4","2","","Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru","Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site","Faraday Discussions","2019","","","","","10.1039/C9FD00029A","","","0.71069","MoKα","","0.1312","0.0821","","","0.1807","0.2146","","","","","","0.967","","","","has coordinates","214812","2020-10-21","18:00:00",""
"1551012","10.983","0.004","17.28","0.007","22.513","0.007","90","","93.032","0.006","90","","4267","3","93","","93","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C21 H19 F6 N4 P Ru -","- C21 H19 F6 N4 P Ru -","- C168 H152 F48 N32 P8 Ru8 -","8","1","","Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki","Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium","Faraday Discussions","2019","","","","","10.1039/C9FD00040B","","","0.71075","MoKα","","0.0361","0.0315","","","0.0822","0.0838","","","","","","1.003","","","","has coordinates","215037","2020-10-21","18:00:00",""
"1551013","10.228","0.003","22.249","0.006","10.582","0.003","90","","115.87","0.004","90","","2166.7","1.1","93","","93","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H19 F6 N4 P Ru -","- C21 H19 F6 N4 P Ru -","- C84 H76 F24 N16 P4 Ru4 -","4","1","","Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki","Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium","Faraday Discussions","2019","","","","","10.1039/C9FD00040B","","","0.71075","MoKα","","0.0618","0.0467","","","0.1188","0.1228","","","","","","0.926","","","","has coordinates","215037","2020-10-21","18:00:00",""
"1551014","12.954","0.005","12.142","0.005","19.276","0.008","90","","95.588","0.007","90","","3017","2","93","","93","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C28 H35 F6 N4 O P Ru -","- C28 H35 F6 N4 O P Ru -","- C112 H140 F24 N16 O4 P4 Ru4 -","4","1","","Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki","Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium","Faraday Discussions","2019","","","","","10.1039/C9FD00040B","","","0.71075","MoKα","","0.0858","0.0666","","","0.1501","0.1658","","","","","","1.018","","","","has coordinates,has disorder","215037","2020-10-21","18:00:00",""
"1551015","8.3496","0.0013","18.179","0.003","16.009","0.003","90","","99.636","0.003","90","","2395.7","0.7","93","","93","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H21 B F7 N3 Ru -","- C25 H21 B F7 N3 Ru -","- C100 H84 B4 F28 N12 Ru4 -","4","1","","Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki","Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium","Faraday Discussions","2019","","","","","10.1039/C9FD00040B","","","0.71075","MoKα","","0.0538","0.044","","","0.1114","0.1142","","","","","","0.973","","","","has coordinates,has disorder","215037","2020-10-21","18:00:00",""
"1551016","10.0589","0.0011","16.366","0.0017","19.544","0.002","65.342","0.003","82.687","0.005","81.397","0.005","2883.6","0.5","93","","93","","","","","","","","","7","P -1","-P 1","2","","","","- C31 H26 F3 N3 O3 Ru S -","- C31 H26 F3 N3 O3 Ru S -","- C124 H104 F12 N12 O12 Ru4 S4 -","4","2","","Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki","Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium","Faraday Discussions","2019","","","","","10.1039/C9FD00040B","","","0.71075","MoKα","","0.0658","0.0469","","","0.1235","0.1274","","","","","","0.885","","","","has coordinates","215037","2020-10-21","18:00:00",""
"1551195","16.35","0.004","7.9427","0.0017","14.551","0.003","90","","102.037","0.004","90","","1848.1","0.7","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H23 Cl N2 O Ru -","- C20 H23 Cl N2 O Ru -","- C80 H92 Cl4 N8 O4 Ru4 -","4","1","","Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan","Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.","Faraday Discussions","2019","","","","","10.1039/C9FD00063A","","","0.71073","MoKα","","0.0607","0.0427","","","0.0748","0.0798","","","","","","0.9","","","","has coordinates","215676","2020-10-21","18:00:00",""
"1551196","7.8975","0.0016","12.039","0.002","18.458","0.004","90","","98.777","0.004","90","","1734.4","0.6","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H20 Cl F N2 Ru -","- C19 H20 Cl F N2 Ru -","- C76 H80 Cl4 F4 N8 Ru4 -","4","1","","Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan","Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.","Faraday Discussions","2019","","","","","10.1039/C9FD00063A","","","0.71073","MoKα","","0.0635","0.0452","","","0.1032","0.1094","","","","","","1.006","","","","has coordinates","215676","2020-10-21","18:00:00",""
"1551197","7.9136","0.0017","10.349","0.002","11.554","0.003","96.208","0.004","95.953","0.004","91.935","0.004","934.7","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H20 Cl F3 N2 Ru -","- C20 H20 Cl F3 N2 Ru -","- C40 H40 Cl2 F6 N4 Ru2 -","2","1","","Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan","Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.","Faraday Discussions","2019","","","","","10.1039/C9FD00063A","","","0.71073","MoKα","","0.0467","0.0388","","","0.0858","0.0883","","","","","","0.996","","","","has coordinates,has disorder","215676","2020-10-21","18:00:00",""
"1551198","16.227","0.003","7.9265","0.0014","14.503","0.003","90","","111.776","0.003","90","","1732.3","0.6","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 Cl F N2 Ru -","- C19 H20 Cl F N2 Ru -","- C76 H80 Cl4 F4 N8 Ru4 -","4","1","","Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan","Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.","Faraday Discussions","2019","","","","","10.1039/C9FD00063A","","","0.71073","MoKα","","0.0488","0.0375","","","0.0777","0.0814","","","","","","0.963","","","","has coordinates","215676","2020-10-21","18:00:00",""
"1551199","7.846","0.004","10.387","0.005","11.278","0.005","98.23","0.01","96.173","0.009","91.436","0.01","903.6","0.8","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H20 Cl N3 O2 Ru -","- C19 H20 Cl N3 O2 Ru -","- C38 H40 Cl2 N6 O4 Ru2 -","2","1","","Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan","Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.","Faraday Discussions","2019","","","","","10.1039/C9FD00063A","","","0.71073","MoKα","","0.1077","0.07","","","0.1286","0.1415","","","","","","0.935","","","","has coordinates","215676","2020-10-21","18:00:00",""
"1551290","24.782","0.007","24.782","0.007","14.217","0.005","90","","90","","120","","7562","4","100","2","100","2","","","","","","","","6","R 3 c :H","R 3 -2""c","161","FBpin?nPr2Im","","","- C15 H28 B F N2 O2 -","- C15 H28 B F N2 O2 -","- C270 H504 B18 F18 N36 O36 -","18","1","","Kuehn, Laura; Stang, Martin; Würtemberger-Pietsch, Sabrina; Friedrich, Alexandra; Schneider, Heidi; Radius, Udo; Marder, Todd B.","FBpin and its Adducts and their Role in Catalytic Borylations","Faraday Discussions","2019","","","","","10.1039/C9FD00053D","","","0.71073","MoKα","","0.037","0.0312","","","0.0712","0.0743","","","","","","1.048","","","","has coordinates","215773","2020-10-21","18:00:00",""
"1551895","11.2054","0.0003","28.504","0.0008","18.0588","0.0005","90","","91.329","0.001","90","","5766.4","0.3","203","2","203","","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C64 H54 Cl F3 N2 O4 Os P4 S -","- C64 H54 Cl F3 N2 O4 Os P4 S -","- C256 H216 Cl4 F12 N8 O16 Os4 P16 S4 -","4","1","","Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen","Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes","Faraday Discussions","2019","","","","","10.1039/C9FD00048H","","","1.54184","CuKα","","0.0333","0.0307","","","0.077","0.0791","","","","","","1.048","","","","has coordinates","216555","2020-10-21","18:00:00",""
"1551896","11.215","0.0006","28.5467","0.0012","18.0657","0.0007","90","","91.401","0.002","90","","5782","0.5","233","0.2","233","0.2","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C64 H54 Cl F3 N2 O4 Os P4 S -","- C64 H54 Cl F3 N2 O4 Os P4 S -","- C256 H216 Cl4 F12 N8 O16 Os4 P16 S4 -","4","1","","Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen","Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes","Faraday Discussions","2019","","","","","10.1039/C9FD00048H","","","0.71073","MoKα","","0.0392","0.0272","","","0.0618","0.0673","","","","","","0.991","","","","has coordinates","216555","2020-10-21","18:00:00",""
"1551897","11.803","0.0002","16.4826","0.0003","15.1932","0.0002","90","","96.418","0.001","90","","2937.22","0.08","173","0.14","173","0.14","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C60 H53 Cl6 N O5 Os P4 -","- C60 H53 Cl6 N O5 Os P4 -","- C120 H106 Cl12 N2 O10 Os2 P8 -","2","1","","Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen","Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes","Faraday Discussions","2019","","","","","10.1039/C9FD00048H","","","1.54184","CuKα","","0.0283","0.0276","","","0.0708","0.0716","","","","","","1.019","","","","has coordinates,has disorder","216555","2020-10-21","18:00:00",""
"1552342","21.1522","0.0011","9.1254","0.0004","19.5533","0.0009","90","","107.649","0.002","90","","3596.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H17 F3 Ge -","- C21 H17 F3 Ge -","- C168 H136 F24 Ge8 -","8","2","","Talavera, Maria; Müller, Robert; Ahrens, Theresia; von Hahmann, Cortney N.; Braun-Cula, Beatrice; Kaupp, Martin; Braun, Thomas","Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes","Faraday Discussions","2019","","","","","10.1039/C9FD00059C","","","0.71073","MoKα","","0.0402","0.0306","","","0.0671","0.0706","","","","","","1.016","","","","has coordinates","218655","2020-10-21","18:00:00",""
"1552353","10.5788","0.0015","11.2602","0.0015","15.097","0.002","86.14","0.004","79.626","0.004","76.227","0.004","1717.5","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C27.24 H36.48 B K N4 O3.81 Pt -","- C27.24 H36.48 B K N4 O3.81 Pt -","- C54.48 H72.96 B2 K2 N8 O7.62 Pt2 -","2","1","","Pal, Shrinwantu; Patrick, Brian O.; Love, Jennifer A.","Platinum-mediated B‒H methoxylation of bis(pyrazolyl)borate","Faraday Discussions","2019","","","","","10.1039/C9FD00052F","","x-ray","0.71073","MoKα","","0.086","0.0712","","","0.1788","0.1865","","","","","","1.067","","","","has coordinates,has disorder","218899","2020-10-21","18:00:00",""
"1552354","9.6073","0.0005","15.6781","0.0009","35.365","0.002","90","","94.891","0.0011","90","","5307.4","0.5","90","2","90","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C26 H34 B K N4 O2 Pt -","- C26 H34 B K N4 O2 Pt -","- C208 H272 B8 K8 N32 O16 Pt8 -","8","2","","Pal, Shrinwantu; Patrick, Brian O.; Love, Jennifer A.","Platinum-mediated B‒H methoxylation of bis(pyrazolyl)borate","Faraday Discussions","2019","","","","","10.1039/C9FD00052F","","x-ray","0.71073","MoKα","","0.0474","0.0301","","","0.0548","0.0597","","","","","","1.035","","","","has coordinates,has disorder","218899","2020-10-21","18:00:00",""
"1552966","6.9253","0.0002","13.3435","0.0004","18.5149","0.0006","88.562","0.0017","84.154","0.0019","76.656","0.0019","1656.07","0.09","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C39 H33 N5 O4 S2 -","- C39 H33 N5 O4 S2 -","- C78 H66 N10 O8 S4 -","2","1","","Black, Hayden T.; Lin, Huaping; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.","Supramolecular control of organic p/n-heterojunctions by complementary hydrogen bonding.","Faraday discussions","2014","174","","297","312","10.1039/c4fd00133h","","x-ray","1.54178","CuKα","","0.0769","0.0561","","","0.1505","0.1691","","","","","","1.009","","","","has coordinates,has disorder","232802","2020-10-21","18:00:00",""
"1552967","21.99561","0.00018","9.3758","0.00008","31.7046","0.0002","90","","106.046","0.0004","90","","6283.59","0.09","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H33 N5 O6 -","- C39 H33 N5 O6 -","- C312 H264 N40 O48 -","8","2","","Black, Hayden T.; Lin, Huaping; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.","Supramolecular control of organic p/n-heterojunctions by complementary hydrogen bonding.","Faraday discussions","2014","174","","297","312","10.1039/c4fd00133h","","x-ray","1.54178","CuKα","","0.0796","0.0587","","","0.1599","0.1808","","","","","","1.036","","","","has coordinates,has disorder","232802","2020-10-21","18:00:00",""
"1552968","17.9367","0.0003","9.3501","0.0002","19.4676","0.0003","90","","112.562","0.0009","90","","3015.03","0.1","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C37 H27 N5 O6 -","- C37 H27 N5 O6 -","- C148 H108 N20 O24 -","4","1","","Black, Hayden T.; Lin, Huaping; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.","Supramolecular control of organic p/n-heterojunctions by complementary hydrogen bonding.","Faraday discussions","2014","174","","297","312","10.1039/c4fd00133h","","x-ray","1.54178","CuKα","","0.0515","0.0417","","","0.1094","0.118","","","","","","1.019","","","","has coordinates,has disorder","232802","2020-10-21","18:00:00",""
"1556940","7.7583","0.0003","9.5204","0.0004","11.4421","0.0004","70.673","0.002","88.342","0.003","84.629","0.003","794.01","0.05","173","2","173","","","","","","","","","4","P -1","-P 1","2","","","","- C18 H19 N3 Ti -","- C18 H19 N3 Ti -","- C36 H38 N6 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0734","0.0613","","","0.1524","0.16","","","","","","1.025","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556941","15.2024","0.0018","15.2024","0.0018","7.9195","0.0013","90","","90","","90","","1830.3","0.4","173","2","173.02","","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C40 H52 O4 Ti -","- C40 H52 O4 Ti -","- C80 H104 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0799","0.0515","","","0.0995","0.1263","","","","","","1.084","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556942","12.312","0.0003","12.312","0.0003","17.7572","0.0008","90","","90","","90","","2691.73","0.15","173","2","172.99","","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C56 H84 O4 Ti -","- C56 H84 O4 Ti -","- C112 H168 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0397","0.035","","","0.0846","0.0868","","","","","","1.023","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556943","15.2973","0.0016","15.2973","0.0016","8.263","0.002","90","","90","","90","","1933.6","0.5","173","2","173","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C40 H48 F4 O4 Ti -","- C40 H48 F4 O4 Ti -","- C80 H96 F8 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0955","0.0756","","","0.2282","0.241","","","","","","1.147","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556944","12.9534","0.0004","21.2798","0.0005","19.3799","0.0004","90","","98.805","0.002","90","","5279","0.2","173","2","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C35.67 H51.5 O2.67 Ti0.67 -","- C35.6667 H51.5 O2.66667 Ti0.666667 -","- C214 H309 O16 Ti4 -","6","1.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.1797","0.0791","","","0.1903","0.235","","","","","","0.892","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556945","22.37","0.003","22.37","0.003","9.5963","0.0014","90","","90","","90","","4802.2","1.1","173","2","173.15","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C44 H48 Br4 O4 Ti -","- C44 H48 Br4 O4 Ti -","- C176 H192 Br16 O16 Ti4 -","4","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","0.71073","MoKα","","0.0889","0.0557","","","0.1627","0.1847","","","","","","1.0431","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556946","9.1061","0.0003","9.1819","0.0002","25.815","0.0009","90","","93.065","0.002","90","","2155.34","0.11","173","2","173.01","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H35 Cr N3 O -","- C19 H35 Cr N3 O -","- C76 H140 Cr4 N12 O4 -","4","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0684","0.0557","","","0.1428","0.1494","","","","","","1.128","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556947","22.452","0.002","9.4744","0.0008","22.253","0.002","90","","90.71","0.001","90","","4733.3","0.7","173.15","","173.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C48.5 H70.5 O4 Ti -","- C48.5 H70.5 O4 Ti -","- C194 H282 O16 Ti4 -","4","0.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","0.71073","MoKα","","0.0758","0.0601","","","0.1751","0.1958","","","","","","1.0323","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556948","11.5725","0.0001","12.3899","0.0001","13.0612","0.0002","67.658","0.001","80.546","0.001","66.699","0.001","1590.67","0.03","173","2","173.01","","","","","","","","","5","P -1","-P 1","2","","","","- C30 H45 Cl3 O4 Ti -","- C30 H45 Cl3 O4 Ti -","- C60 H90 Cl6 O8 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0738","0.0509","","","0.1339","0.1479","","","","","","1.065","","","","has coordinates,has disorder","246607","2020-10-21","18:00:00",""
"1556949","10.0587","0.0002","14.8851","0.0004","14.1568","0.0004","90","","90.284","0.002","90","","2119.6","0.09","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C44 H60 O8 Ti -","- C44 H60 O8 Ti -","- C88 H120 O16 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0768","0.0545","","","0.0971","0.1122","","","","","","0.987","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556950","22.059","0.0007","9.8711","0.0003","22.6307","0.0006","90","","110.609","0.002","90","","4612.4","0.2","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C44 H48 F12 O4 Ti -","- C44 H48 F12 O4 Ti -","- C176 H192 F48 O16 Ti4 -","4","0.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.1115","0.0885","","","0.259","0.286","","","","","","1.074","","","","has coordinates,has disorder","246607","2020-10-21","18:00:00",""
"1556951","34.0256","0.0018","17.3283","0.0007","25.5196","0.0012","90","","121.054","0.002","90","","12890.1","1.1","173","2","173","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C65 H88 N3 O4 Ti2 -","- C65 H88 N3 O4 Ti2 -","- C520 H704 N24 O32 Ti16 -","8","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0902","0.0593","","","0.1602","0.1812","","","","","","1.048","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556952","9.69","0.001","9.8844","0.0013","13.151","0.002","90.518","0.007","92.411","0.005","95.161","0.004","1253.3","0.3","173","2","173","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 O2 Ti -","- C23 H30 I2 O2 Ti -","- C46 H60 I4 O4 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0767","0.0521","","","0.124","0.1365","","","","","","1.026","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1557244","12.323","0.003","32.145","0.006","12.931","0.003","90","","93.58","0.03","90","","5112","2","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C90 H126 Mn3 N12 O27 -","- C75 H66 Mn3 N12 O12 -","- C150 H132 Mn6 N24 O24 -","2","0.5","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.71092","Synchrotron","","0.0671","0.0602","","","0.1927","0.1983","","","","","","1.09","","","","has coordinates,has disorder","261710","2021-02-04","23:22:49",""
"1557245","12.313","0.003","31.877","0.006","12.954","0.003","90","","92.93","0.03","90","","5078","2","100","2","100","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C84 H84 Cl18 Mn3 N12 O12 -","- C77 H70 Cl4 Mn3 N12 O12 -","- C154 H140 Cl8 Mn6 N24 O24 -","2","0.5","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.7108","Synchrotron","","0.141","0.101","","","0.2925","0.3127","","","","","","1.09","","","","has coordinates,has disorder","261710","2021-02-04","23:22:49",""
"1557246","12.276","0.003","12.869","0.003","31.586","0.006","93.98","0.03","97.43","0.03","92.02","0.03","4931","2","100","2","100.15","","","","","","","","","5","P -1","-P 1","2","","","","- C105 H103.5 Mn3 N12 O12 -","- C105 H103.5 Mn3 N12 O12 -","- C210 H207 Mn6 N24 O24 -","2","1","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.71076","Synchrotron","","0.1959","0.148","","","0.443","0.4652","","","","","","1.663","","","","has coordinates","261710","2021-02-04","23:22:49",""
"1557247","12.457","0.003","13.242","0.003","33.037","0.007","86.69","0.03","86.08","0.03","85.22","0.03","5411","2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C111 H138 Mn3 N12 O21 -","- C87 H90 Mn3 N12 O15 -","- C174 H180 Mn6 N24 O30 -","2","1","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.71076","Synchrotron","","0.2796","0.2041","","","0.4668","0.5044","","","","","","1.128","","","","has coordinates","261710","2021-02-04","23:22:49",""
"1557248","12.364","0.003","12.947","0.003","30.366","0.006","99.4","0.03","97.35","0.03","91.57","0.03","4750.4","1.9","100","2","100.15","","","","","","","","","5","P -1","-P 1","2","","","","- C97 H126 Mn3 N12 O18 -","- C83 H86 Mn3 N12 O14 -","- C166 H172 Mn6 N24 O28 -","2","1","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.7107","Synchrotron","","0.25","0.2135","","","0.5779","0.5982","","","","","","2.437","","","","has coordinates","261710","2021-02-04","23:22:49",""
"1557249","12.274","0.003","32.826","0.007","12.93","0.003","90","","95.51","0.03","90","","5186","2","100","2","100.15","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C93 H120 Mn3 N12 O21 -","- C75 H66 Mn3 N12 O12 -","- C150 H132 Mn6 N24 O24 -","2","0.5","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.71076","Synchrotron","","0.0522","0.048","","","0.1433","0.1467","","","","","","1.073","","","","has coordinates,has disorder","261710","2021-02-04","23:22:49",""
"1557250","12.307","0.003","31.637","0.006","13.006","0.003","90","","92.1","0.03","90","","5061","2","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C97.5 H111 Mn3 N12 O19.5 -","- C75 H66 Mn3 N12 O12 -","- C150 H132 Mn6 N24 O24 -","2","0.5","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.7108","Synchrotron","","0.1086","0.0726","","","0.2023","0.2198","","","","","","1.044","","","","has coordinates,has disorder","261710","2021-02-04","23:22:49",""
"1557251","12.339","0.003","33.798","0.007","25.762","0.005","90","","96.1","0.03","90","","10683","4","100","2","100.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C111 H106 Cl2 Mn3 N12 O16 Rh2 -","- C111 H106 Cl2 Mn3 N12 O16 Rh2 -","- C444 H424 Cl8 Mn12 N48 O64 Rh8 -","4","1","","Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.","MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.","Faraday discussions","2021","225","0","84","99","10.1039/d0fd00012d","","","0.71092","Synchrotron","","0.1554","0.1033","","","0.2994","0.3403","","","","","","1.033","","","","has coordinates","261710","2021-02-04","23:22:49",""
"1557599","10.51","0.002","12.234","0.002","4.666","0.0009","90","","90","","90","","599.95","0.19","293","2","293","2","","","","","","","","5","P b a 2","P 2 -2ab","32","BSA@ZIF-C","","","- C9 H10 N4 O3 Zn2 -","- C9 H10 N4 O3 Zn2 -","- C18 H20 N8 O6 Zn4 -","2","0.5","","Huang, Zhehao; Ge, Meng; Carraro, Francesco; Doonan, Christian; Falcaro, Paolo; Zou, Xiaodong","Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?","Faraday discussions","2021","225","","118","132","10.1039/d0fd00015a","","","0.0251","electron","","0.2246","0.1559","","","0.3731","0.4535","","","","","","1.272","","","","has coordinates","261706","2021-02-04","23:21:40",""
"1557771","14.2257","0.0003","50.2552","0.0009","19.5481","0.0004","90","","91.9145","0.0007","90","","13967.4","0.5","103","","103","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C94 H100 Cl12 N12 O3 Pd6 -","- C94 H100 Cl12 N12 O3 Pd6 -","- C376 H400 Cl48 N48 O12 Pd24 -","4","2","","Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko","Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.","Faraday discussions","2021","225","","197","209","10.1039/d0fd00019a","","","0.71075","MoKα","","0.1503","0.087","","","0.232","0.2749","","","","","","1.021","","","","has coordinates","261708","2021-02-04","23:22:13",""
"1557772","19.5269","0.0016","51.758","0.004","14.2813","0.0012","90","","91.0232","0.001","90","","14431","2","94","","94","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C95.93 H98.19 Cl12 N15 O2.74 Pd6 -","- C96.016 H98.264 Cl12 N15 O2.752 Pd6 -","- C384.064 H393.056 Cl48 N60 O11.008 Pd24 -","4","1","","Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko","Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.","Faraday discussions","2021","225","","197","209","10.1039/d0fd00019a","","","0.71075","MoKα","","0.1962","0.1187","","","0.322","0.3931","","","","","","1.183","","","","has coordinates,has disorder","261708","2021-02-04","23:22:13",""
"1557773","14.1814","0.0003","52.5455","0.001","19.8435","0.0004","90","","91.1321","0.0007","90","","14783.9","0.5","95","","95","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C86.9 H86.8 Cl12 N12 O10.13 Pd6 -","- C86.903 H86.8035 Cl12 N12 O10.133 Pd6 -","- C347.612 H347.214 Cl48 N48 O40.532 Pd24 -","4","2","","Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko","Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.","Faraday discussions","2021","225","","197","209","10.1039/d0fd00019a","","","0.71075","MoKα","","0.0935","0.0698","","","0.2015","0.2227","","","","","","1.004","","","","has coordinates,has disorder","261708","2021-02-04","23:22:13",""
"1557774","14.338","0.0003","52.953","0.001","19.7623","0.0004","90","","90.789","0.001","90","","15002.9","0.5","98","","98","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C98.4 H97.66 Cl12.55 N14.25 O2.95 Pd6 -","- C98.408 H97.658 Cl12.551 N14.25 O2.949 Pd6 -","- C393.632 H390.632 Cl50.204 N57 O11.796 Pd24 -","4","2","","Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko","Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.","Faraday discussions","2021","225","","197","209","10.1039/d0fd00019a","","","0.71075","MoKα","","0.1188","0.0787","","","0.2253","0.2658","","","","","","0.998","","","","has coordinates,has disorder","261708","2021-02-04","23:22:13",""
"1557791","5.3046","0.0001","21.6781","0.0003","15.9776","0.0002","90","","94.542","0.001","90","","1831.55","0.05","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 Cl2 N4 O Pt -","- C20 H16 Cl2 N4 O Pt -","- C80 H64 Cl8 N16 O4 Pt4 -","4","1","","Kobayashi, Atsushi; Imada, Shin-Ichiro; Wang, Dongjin; Nagao, Yuki; Yoshida, Masaki; Kato, Masako","Cooperative phenomenon of vapochromism and proton conduction of luminescent Pt(ii) complexes for the visualisation of proton conductivity.","Faraday discussions","2021","225","","184","196","10.1039/d0fd00001a","","x-ray","1.54184","CuKα","","0.0451","0.0432","","","0.1223","0.1242","","","","","","1.035","","","","has coordinates","261711","2021-02-04","23:22:58",""
"1557792","8.0185","0.0001","10.5928","0.0002","13.0124","0.0003","69.402","0.002","86.254","0.002","72.413","0.002","985.2","0.04","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H18 Cl2 N4 O Pt -","- C21 H18 Cl2 N4 O Pt -","- C42 H36 Cl4 N8 O2 Pt2 -","2","1","","Kobayashi, Atsushi; Imada, Shin-Ichiro; Wang, Dongjin; Nagao, Yuki; Yoshida, Masaki; Kato, Masako","Cooperative phenomenon of vapochromism and proton conduction of luminescent Pt(ii) complexes for the visualisation of proton conductivity.","Faraday discussions","2021","225","","184","196","10.1039/d0fd00001a","","x-ray","1.54184","CuKα","","0.0267","0.0261","","","0.0801","0.0811","","","","","","0.74","","","","has coordinates","261711","2021-02-04","23:22:58",""
"1557793","13.5911","0.0004","14.4864","0.0005","14.6981","0.0004","99.605","0.002","101.408","0.002","117.546","0.003","2401.45","0.16","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H34 Cl6.5 N8 O6 Pt2 -","- C40 H34 Cl6.5 N8 O6 Pt2 -","- C80 H68 Cl13 N16 O12 Pt4 -","2","1","","Kobayashi, Atsushi; Imada, Shin-Ichiro; Wang, Dongjin; Nagao, Yuki; Yoshida, Masaki; Kato, Masako","Cooperative phenomenon of vapochromism and proton conduction of luminescent Pt(ii) complexes for the visualisation of proton conductivity.","Faraday discussions","2021","225","","184","196","10.1039/d0fd00001a","","","1.54184","CuKα","","0.0546","0.0467","","","0.1302","0.1356","","","","","","1.044","","","","has coordinates","261711","2021-02-04","23:22:58",""
"1558875","32.7998","0.001","9.7204","0.0004","18.3042","0.0006","90","","96.453","0.003","90","","5798.9","0.4","150","0.1","150","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C44.2 H35.32 N2.6 O16.6 Zn3 -","- C41.6 H27.92 N0.8 O16 Zn3 -","- C166.4 H111.68 N3.2 O64 Zn12 -","4","0.5","","Cadman, Laura K.; Mahon, Mary F.; Burrows, Andrew D.","Inclusion of viologen cations leads to switchable metal-organic frameworks.","Faraday discussions","2021","225","","414","430","10.1039/c9fd00137a","","x-ray","1.54184","CuKα","","0.08","0.0655","","","0.1912","0.2023","","","","","","1.055","","","","has coordinates,has disorder","261709","2021-02-04","23:22:29",""
"1558876","32.6406","0.0006","9.63384","0.00016","18.4404","0.0004","90","","102.534","0.002","90","","5660.47","0.19","150.01","0.1","150.01","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C49.2 H46.78 N3.4 O18.7 Zn3 -","- C48.8 H42 N3.2 O18.1 Zn3 -","- C195.2 H168 N12.8 O72.4 Zn12 -","4","0.5","","Cadman, Laura K.; Mahon, Mary F.; Burrows, Andrew D.","Inclusion of viologen cations leads to switchable metal-organic frameworks.","Faraday discussions","2021","225","","414","430","10.1039/c9fd00137a","","x-ray","1.54184","CuKα","","0.0698","0.0568","","","0.1495","0.1597","","","","","","1.031","","","","has coordinates,has disorder","261709","2021-02-04","23:22:29",""
"1558877","36.4926","0.0013","14.6058","0.0004","45.4204","0.0013","90","","90","","90","","24209.2","1.3","150","0.1","150","0.1","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C212 H260 N20 O76 Zn8 -","- C212 H220 N20 O56 Zn8 -","- C848 H880 N80 O224 Zn32 -","4","1","","Cadman, Laura K.; Mahon, Mary F.; Burrows, Andrew D.","Inclusion of viologen cations leads to switchable metal-organic frameworks.","Faraday discussions","2021","225","","414","430","10.1039/c9fd00137a","","x-ray","1.54184","CuKα","","0.098","0.0788","","","0.2031","0.2252","","","","","","1.047","","","","has coordinates,has disorder","261709","2021-02-04","23:22:29",""
"1558878","9.6981","0.0002","16.1078","0.0005","11.5458","0.0004","90","","90.923","0.003","90","","1803.39","0.09","150.01","0.1","150.01","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C36 H34 N4 O14 Zn2 -","- C36 H34 N4 O14 Zn2 -","- C72 H68 N8 O28 Zn4 -","2","0.5","","Cadman, Laura K.; Mahon, Mary F.; Burrows, Andrew D.","Inclusion of viologen cations leads to switchable metal-organic frameworks.","Faraday discussions","2021","225","","414","430","10.1039/c9fd00137a","","","1.54184","CuKα","","0.0559","0.043","","","0.1085","0.1157","","","","","","1.045","","","","has coordinates,has disorder","261709","2021-02-04","23:22:29",""
"1559676","13.7702","0.0003","13.7702","0.0003","13.2048","0.0003","90","","90","","120","","2168.42","0.08","195","","195","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","0.71073","MoKα","","0.0946","0.0629","","","0.1522","0.1714","","","","","","1.047","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559677","13.9775","0.0009","13.9775","0.0009","13.0994","0.0005","90","","90","","120","","2216.4","0.2","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.1196","0.0661","","","0.1688","0.2159","","","","","","1.031","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559678","14.8922","0.0007","14.8922","0.0007","12.7663","0.0006","90","","90","","120","","2452","0.2","100","","100","","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","0.71073","MoKα","","0.0643","0.0449","","","0.1174","0.1389","","","","","","1.168","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559679","14.9689","0.0004","14.9689","0.0004","12.6934","0.0004","90","","90","","120","","2463.14","0.12","170","","170","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81-DMF","","","- C16 H6 Cd N2 O12 -","- C16 H6 Cd N2 O12 -","- C48 H18 Cd3 N6 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","1.54178","CuKα","","0.0413","0.0338","","","0.1004","0.1096","","","","","","1.062","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559680","15.0465","0.0005","15.0465","0.0005","12.6619","0.0004","90","","90","","120","","2482.56","0.14","195","","195","","","","","","","","","5","P 32 2 1","P 32 2""","154","SHF-81-DMF","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","1.54178","CuKα","","0.0374","0.0345","","","0.0971","0.1054","","","","","","1.176","","","","has coordinates,has disorder","261707","2021-02-04","23:21:54",""
"1559681","14.0982","0.001","14.0982","0.001","13.0538","0.0006","90","","90","","120","","2247","0.2","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.1373","0.0748","","","0.1914","0.2451","","","","","","1.031","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559682","13.6191","0.0013","13.6191","0.0013","13.2288","0.0013","90","","90","","120","","2124.9","0.4","100","","100","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","1.54178","CuKα","","0.0487","0.0484","","","0.1377","0.1381","","","","","","1.165","","","","has coordinates,has disorder","261707","2021-02-04","23:21:54",""
"1559683","14.366","0.003","14.366","0.003","12.8607","0.001","90","","90","","120","","2298.6","0.7","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.1752","0.1232","","","0.3099","0.3602","","","","","","1.198","","","","has coordinates,has disorder","261707","2021-02-04","23:21:54",""
"1559684","14.218","0.0012","14.218","0.0012","13.0014","0.0006","90","","90","","120","","2276.1","0.3","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.162","0.0851","","","0.2157","0.2857","","","","","","1.024","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559685","14.515","0.003","14.515","0.003","12.8247","0.001","90","","90","","120","","2340","0.7","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C16 H6 Cd N2 O12 -","- C16 H6 Cd N2 O12 -","- C48 H18 Cd3 N6 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.1539","0.1069","","","0.2728","0.3258","","","","","","1.102","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559686","13.9484","0.0007","13.9484","0.0007","13.1157","0.0004","90","","90","","120","","2209.89","0.17","298","","298","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81","","","- C20 H22 Cd N4 O12 -","- C20 H22 Cd N4 O12 -","- C60 H66 Cd3 N12 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","x-ray","0.6889","synchrotron","","0.0857","0.0542","","","0.1402","0.1676","","","","","","1.007","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559687","14.8744","0.001","14.8744","0.001","12.7248","0.0009","90","","90","","120","","2438.2","0.3","100","","100","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81-DMF","","","- C16 H6 Cd N2 O12 -","- C16 H6 Cd N2 O12 -","- C48 H18 Cd3 N6 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","1.54178","CuKα","","0.0425","0.0335","","","0.095","0.1047","","","","","","1.069","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1559688","14.921","0.0005","14.921","0.0005","12.7118","0.0005","90","","90","","120","","2450.94","0.15","140","","140","","","","","","","","","5","P 31 2 1","P 31 2""","152","SHF-81-DMF","","","- C16 H6 Cd N2 O12 -","- C16 H6 Cd N2 O12 -","- C48 H18 Cd3 N6 O36 -","3","0.5","","Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee","Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.","Faraday discussions","2021","225","","133","151","10.1039/d0fd00089b","","","1.54178","CuKα","","0.0415","0.0336","","","0.0979","0.1063","","","","","","1.075","","","","has coordinates","261707","2021-02-04","23:21:54",""
"1562006","25.1903","0.001","29.0888","0.0012","64.585","0.003","90","","90","","90","","47325","3","100","","100","","","","","","","","","5","C 2 2 21","C 2c 2","20","","","","- C195.5 H248 N19 O67 Zr6 -","- C141.5 H122 N O49 Zr6 -","- C1132 H976 N8 O392 Zr48 -","8","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.0367","0.0326","","","0.0769","0.0783","","","","","","1.116","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562007","25.626","0.005","30.235","0.006","61.873","0.012","90","","90","","90","","47939","16","100","","100","","","","","","","","","4","C 2 2 21","C 2c 2","20","","","","- C135 H78 O40 Zr6 -","- C135 H78 O40 Zr6 -","- C1080 H624 O320 Zr48 -","8","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","synchrotron","","0.0622","0.047","","","0.1207","0.1272","","","","","","0.918","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562008","42.697","0.006","42.697","0.006","37.907","0.008","90","","90","","90","","69106","2","293","2","293","2","","","","","","","","4","I 41 2 2","I 4bw 2bw","98","","","","- C61 H42 O17 Zr3 -","- C61 H42 O17 Zr3 -","- C976 H672 O272 Zr48 -","16","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.1252","0.0616","","","0.156","0.2058","","","","","","0.979","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562009","38.1622","0.0009","38.1622","0.0009","45.5859","0.0015","90","","90","","120","","57495","3","173","2","173","2","","","","","","","","5","P 62 2 2","P 62 2 (0 0 4)","180","","","","- C135 H78 O60 P3 Zr9 -","- C135 H78 O60 P3 Zr9 -","- C810 H468 O360 P18 Zr54 -","6","0.5","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","1.54178","CuKα","","0.1096","0.0755","","","0.1676","0.1797","","","","","","1.026","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562010","45.122","0.006","45.122","0.006","49.238","0.01","90","","90","","120","","86818","2","173","2","173","","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C182.67 H102 O60 P3 Zr9 -","- C183 H102 O60 P3 Zr9 -","- C1098 H612 O360 P18 Zr54 -","6","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.1213","0.0872","","","0.2634","0.2897","","","","","","0.964","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562402","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2035","0.1738","","","0.4564","0.4704","","","","","","1.66","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562403","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2192","0.1784","","","0.4033","0.4232","","","","","","1.95","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562404","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2109","0.1816","","","0.458","0.473","","","","","","1.582","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562405","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2041","0.178","","","0.4564","0.4719","","","","","","1.595","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562406","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.1809","0.1502","","","0.4058","0.4266","","","","","","1.504","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562407","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2133","0.1792","","","0.4562","0.4763","","","","","","1.54","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562408","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2114","0.1815","","","0.4467","0.4718","","","","","","1.482","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562409","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.1927","0.1726","","","0.4634","0.4749","","","","","","1.719","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562410","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2013","0.1695","","","0.4391","0.4632","","","","","","1.49","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562411","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2499","0.1813","","","0.4451","0.471","","","","","","1.568","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562412","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.193","0.1528","","","0.4052","0.4297","","","","","","1.415","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562413","12.5382","0.0011","7.5215","0.0007","15.2868","0.0019","90","","94.455","0.009","90","","1437.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","methyl 3-(p-tolylsulfonylamino)thiophene-2-carboxylate","","- C13 H13 N O4 S2 -","- C13 H13 N O4 S2 -","- C52 H52 N4 O16 S8 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54178","CuKα","","0.0729","0.0616","","","0.1678","0.1807","","","","","","1.069","","","","has coordinates","270453","2021-11-06","20:10:37",""
"1562414","19.992","0.006","12.091","0.0017","30.161","0.006","90","","96.166","0.016","90","","7248","3","293","2","293","2","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","Methyl 4-[[(4-methylphenyl)sulfonyl]amino][2,2'-bithiophene]-5-carboxylate","","- C17 H15 N O4 S3 -","- C17 H15 N O4 S3 -","- C272 H240 N16 O64 S48 -","16","2","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0586","0.0497","","","0.1348","0.1434","","","","","","1.032","","","","has coordinates","270453","2021-11-06","20:10:37",""
"1562415","5.968","0.003","7.371","0.003","24.21","0.005","90","","94.51","0.02","90","","1061.7","0.7","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","","Methyl 4-(2-thienyl)benzoate","","- C12 H10 O2 S -","- C12 H10 O2 S -","- C48 H40 O8 S4 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0432","0.0419","","","0.1232","0.1251","","","","","","1.079","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562416","14.212","0.003","6.005","0.001","23.945","0.003","90","","90","","90","","2043.5","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","methyl-2,2'-bithienyl-5-carboxylate","","- C10 H8 O2 S2 -","- C10 H8 O2 S2 -","- C80 H64 O16 S16 -","8","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0481","0.0458","","","0.1266","0.1294","","","","","","1.071","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562417","20.4772","0.0013","12.4117","0.0008","7.2775","0.0008","90","","96.438","0.007","90","","1838","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2,2'-bithiophene-5-carboxylic acid","","- C9 H6 O2 S2 -","- C9 H6 O2 S2 -","- C72 H48 O16 S16 -","8","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.042","0.0403","","","0.1118","0.1141","","","","","","1.071","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562418","5.802","0.0006","8.7244","0.001","15.004","0.0019","90","","90","","90","","759.49","0.15","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Z-3-chloro-3-(2-thienyl)-2-propenenitrile","","- C7 H4 Cl N S -","- C7 H4 Cl N S -","- C28 H16 Cl4 N4 S4 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0544","0.051","","","0.159","0.1673","","","","","","1.085","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1563957","13.4687","0.0015","14.8959","0.0017","21.264","0.002","90","","90","","90","","4266.2","0.8","100","","100","","","","","","","","","4","P n n m","-P 2 2n","58","","MOF-711","","- C16 H8 O16 Zr3 -","- C16 H8 O15.941 Zr3 -","- C64 H32 O63.764 Zr12 -","4","0.5","","Lee, Seungkyu; Yaghi, Omar M.","'Eye' of the molecule-a viewpoint.","Faraday discussions","2021","231","0","145","149","10.1039/d1fd00032b","","","0.7749","synchrotron","","0.0522","0.041","","","0.1068","0.1111","","","","","","0.999","","","","has coordinates,has disorder","270455","2021-11-06","20:11:02",""
"1564106","24.13","0.005","3.759","0.0008","11.591","0.002","90","","103.34","0.03","90","","1023","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","BPPFTzTz","","- C26 H14 F2 N4 S2 -","- C26 H14 F2 N4 S2 -","- C52 H28 F4 N8 S4 -","2","0.5","","Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M","Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.","Faraday discussions","2021","231","0","152","167","10.1039/d1fd00021g","","","0.71073","Synchrotron","","0.2435","0.1896","","","0.4316","0.4737","","","","","","1.016","","","","has coordinates,has disorder","270452","2021-11-06","20:10:24",""
"1564107","26.0566","0.0002","18.5354","0.0002","15.6738","0.0001","90","","90","","90","","7569.97","0.11","150.01","0.1","150.01","0.1","","","","","","","","7","P c c n","-P 2ab 2ac","56","","ZnFTzTz","","- C38 H30 F2 N6 O6 S3 Zn -","- C32 H16 F2 N4 O4 S3 Zn -","- C256 H128 F16 N32 O32 S24 Zn8 -","8","1","","Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M","Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.","Faraday discussions","2021","231","0","152","167","10.1039/d1fd00021g","","x-ray","1.54184","CuKα","","0.071","0.0653","","","0.2036","0.2099","","","","","","1.03","","","","has coordinates,has disorder","270452","2021-11-06","20:10:24",""
"1564950","19.3571","0.0011","9.1791","0.0005","20.0178","0.0012","90","","93.921","0.002","90","","3548.5","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[CuI(14-S~4~)]OTf","","","- C11 H20 Cu F3 O3 S5 -","- C11 H20 Cu F3 O3 S5 -","- C88 H160 Cu8 F24 O24 S40 -","8","2","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.039","0.0276","","","0.0576","0.0613","","","","","","1.032","","","","has coordinates","275781","2022-06-06","01:45:18",""
"1564951","9.4758","0.0015","10.1782","0.0017","15.084","0.003","90","","99.132","0.01","90","","1436.4","0.4","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[CuII(14-S~4~)]OTf2","","","- C14 H24 Cl4 Cu F6 O6 S6 -","- C14 H24 Cl4 Cu F6 O6 S6 -","- C28 H48 Cl8 Cu2 F12 O12 S12 -","2","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0638","0.0395","","","0.0807","0.0911","","","","","","1.039","","","","has coordinates,has disorder","275781","2022-06-06","01:45:22",""
"1564952","21.553","0.004","8.7583","0.0018","9.884","0.002","90","","98.733","0.012","90","","1844.1","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","{[CoII(14-S~4~)(MeCN)(Cl2)]}n","","","- C12 H23 Cl2 Co N S4 -","- C12 H23 Cl2 Co N S4 -","- C48 H92 Cl8 Co4 N4 S16 -","4","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0533","0.0327","","","0.0664","0.0736","","","","","","1.014","","","","has coordinates","275781","2022-06-06","01:45:25",""
"1564953","8.9013","0.0013","10.1583","0.0015","12.8933","0.0018","71.697","0.005","70.925","0.005","67.975","0.005","996.7","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","{[CuI(14-S~4~)(MeCN)PF6]}n","","","- C12 H23 Cu F6 N P S4 -","- C12 H23 Cu F6 N P S4 -","- C24 H46 Cu2 F12 N2 P2 S8 -","2","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.033","0.0266","","","0.0625","0.0654","","","","","","1.063","","","","has coordinates,has disorder","275781","2022-06-06","01:45:28",""
"1564954","9.7818","0.0008","17.6403","0.0013","8.0039","0.0006","90","","91.436","0.003","90","","1380.67","0.18","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","[CoII(14-S~4~)(OTf)2]","","","- C16 H26 Co F6 N2 O6 S6 -","- C16 H26 Co F6 N2 O6 S6 -","- C32 H52 Co2 F12 N4 O12 S12 -","2","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0532","0.0334","","","0.0715","0.0788","","","","","","1.036","","","","has coordinates","275781","2022-06-06","01:45:31",""
"1564955","12.2236","0.0006","12.9921","0.0006","14.746","0.0007","74.5207","0.0016","87.2647","0.0016","66.8668","0.0015","2071.09","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[FeII(14-S~4~)(MeCN)2](BArF4)2","","","- C78 H50 B2 F48 Fe N2 S4 -","- C78 H50 B2 F48 Fe N2 S4 -","- C78 H50 B2 F48 Fe N2 S4 -","1","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0411","0.0342","","","0.0811","0.0852","","","","","","1.034","","","","has coordinates,has disorder","275781","2022-06-06","01:45:35",""
"1564956","8.7939","0.0006","14.9481","0.0011","13.6317","0.001","90","","102.586","0.004","90","","1748.9","0.2","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[CuI(14-N~2~S~2~)]OTf","","","- C11 H22 Cu F3 N2 O3 S3 -","- C11 H22 Cu F3 N2 O3 S3 -","- C44 H88 Cu4 F12 N8 O12 S12 -","4","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0462","0.0345","","","0.0801","0.0858","","","","","","1.035","","","","has coordinates","275781","2022-06-06","01:45:45",""
"1564957","24.959","0.003","9.584","0.0012","20.849","0.004","90","","126.366","0.003","90","","4015.9","1.1","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","[CuI(14-S~4~)]PF6","","","- C11 H22 Cl2 Cu F6 P S4 -","- C11 H22 Cl2 Cu F6 P S4 -","- C88 H176 Cl16 Cu8 F48 P8 S32 -","8","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0927","0.0794","","","0.2029","0.2129","","","","","","1.048","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1564958","13.5519","0.0008","19.3693","0.001","22.7518","0.0013","90","","90","","90","","5972.1","0.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","[FeII(14-S~4~)(MeCN)2]FeI4","","","- C16 H29 Fe2 I4 N3 S4 -","- C16 H29 Fe2 I4 N3 S4 -","- C128 H232 Fe16 I32 N24 S32 -","8","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0381","0.0259","","","0.0507","0.0541","","","","","","1.066","","","","has coordinates","275781","2022-06-06","01:45:46",""
"1564959","17.8349","0.0013","19.1835","0.0012","15.1569","0.0011","90","","101.373","0.002","90","","5083.9","0.6","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","[FeII(14-S~4~)(MeCN)2][(FeI3)2(14-S~4~)]","","","- C28 H52 Fe3 I6 N4 S8 -","- C28 H52 Fe3 I6 N4 S8 -","- C112 H208 Fe12 I24 N16 S32 -","4","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0581","0.0395","","","0.0867","0.0951","","","","","","1.015","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1564960","10.7164","0.0011","10.7164","0.0011","47.139","0.007","90","","90","","120","","4688.2","1","100","2","100","2","","","","","","","","5","P 61","P 61","169","[CuI(14-S~4~)]BPh4","","","- C34 H40 B Cu S4 -","- C33.99 H39.98 B Cu S3.996 -","- C203.94 H239.88 B6 Cu6 S23.976 -","6","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0507","0.04","","","0.0994","0.1076","","","","","","1.037","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1565133","8.0718","0.0009","26.641","0.003","36.191","0.004","90","","95.657","0.004","90","","7744.6","1.5","110.17","","110.17","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","FeTEsP","","- C88 H76 Cl2 Fe2 N12 O13 -","- C88 H72 Fe2 N8 O17 -","- C352 H288 Fe8 N32 O68 -","4","1","","Amanullah, Sk; Saha, Paramita; Dey, Abhishek","O<sub>2</sub> reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale.","Faraday discussions","2022","234","0","143","158","10.1039/d1fd00076d","","","0.71073","MoKα","","0.1025","0.068","","","0.1423","0.1574","","","","","","1.081","","","","has coordinates","275780","2022-06-06","01:44:52",""
"1566366","11.684","0.0013","13.345","0.0015","25.013","0.003","75.152","0.001","84.913","0.001","87.753","0.001","3754.5","0.7","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C62 H87.79 Cl4 Fe2 N12 O24.9 -","- C62 H87.792 Cl4 Fe2 N12 O24.896 -","- C124 H175.584 Cl8 Fe4 N24 O49.792 -","2","1","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","0.71073","MoKα","","0.1018","0.0575","","","0.1354","0.158","","","","","","1.023","","","","has coordinates,has disorder","275782","2022-06-06","01:46:15",""
"1566367","14.2183","0.0009","15.72","0.001","21.5627","0.0013","86.579","0.004","71.452","0.004","72.753","0.004","4360.5","0.5","123","2","123","2","","","","","","","","7","P -1","-P 1","2","","","","- C152 H197 Cl8 D24 Fe4 N27 O48 -","- C152 H197 Cl8 D24 Fe4 N27 O48 -","- C152 H197 Cl8 D24 Fe4 N27 O48 -","1","0.5","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","1.54178","CuKα","","0.1626","0.0927","","","0.222","0.2686","","","","","","1.025","","","","has coordinates,has disorder","275782","2022-06-06","01:46:21",""
"1566368","27.9262","0.0012","11.108","0.0004","22.8446","0.001","90","","105.11","0.003","90","","6841.5","0.5","123","2","123","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C62 H90 Cl3 Fe2 N10 O22 -","- C62 H90 Cl3 Fe2 N10 O22 -","- C248 H360 Cl12 Fe8 N40 O88 -","4","0.5","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","1.54178","CuKα","","0.1486","0.087","","","0.225","0.2707","","","","","","1.03","","","","has coordinates,has disorder","275782","2022-06-06","01:46:33",""
"1567158","4.85556","0.00006","6.47166","0.00007","19.94656","0.00013","92.1464","0.0013","95.834","0.002","104.227","0.0012","603.153","0.011","327","","327","","","","","","","","","4","P -1","-P 1","2","","NDI-C6","","- C26 H30 N2 O4 -","- C26 H30 N2 O4 -","- C26 H30 N2 O4 -","1","0.5","","de Oliveira Martins, Inês; Marin, Francesco; Modena, Enrico; Maini, Lucia","On the crystal forms of NDI-C6: annealing and deposition procedures to access elusive polymorphs.","Faraday discussions","2022","235","0","490","507","10.1039/d1fd00100k","powder diffraction","x-ray","0.999961","synchrotron","","","","","","","","","0.0035","2.80799","","","","","","","has coordinates","277110","2022-08-06","11:48:59",""
"1567181","26.371","0.007","5.2029","0.0013","8.904","0.002","90","","99.325","0.002","90","","1205.5","0.5","298","","298","","0","","0","","","","","4","P 1 21/a 1","-P 2yab","14","","Glutaric acid isonicotinamide","Form II","- C11 H14 N2 O5 -","- C11 H14 N2 O5 -","- C44 H56 N8 O20 -","4","1","","Linberg, Kevin; Röder, Bettina; Al-Sabbagh, Dominik; Emmerling, Franziska; Michalchuk, Adam A. L.","Controlling polymorphism in molecular cocrystals by variable temperature ball milling.","Faraday discussions","2023","241","0","178","193","10.1039/d2fd00115b","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","","8.58","","","","","","","has coordinates","283357","2023-05-05","02:46:22",""
"1567249","6.316","","7.365","","17.769","","90","","81.08","","90","","816.57","","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 Ag Br N2 -","- C6 H8 Ag Br N2 -","- C24 H32 Ag4 Br4 N8 -","4","1","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","powder diffraction","x-ray","1.535","CuKα","","","","","","","","","0.0143","1.33691","","","","","","","has coordinates","281467","2023-03-04","18:23:29",""
"1567250","7.8259","0.0005","13.3434","0.0007","7.8729","0.0008","90","","103.64","0.009","90","","798.93","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H9 Br N2 -","- C6 H9 Br N2 -","- C24 H36 Br4 N8 -","4","1","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","","","0.71073","MoKα","","0.0669","0.0428","","","0.0816","0.0913","","","","","","1.069","","","","has coordinates","281467","2023-03-04","18:23:29",""
"1567251","9.4518","0.0006","6.188","0.0003","14.3981","0.0009","90","","105.712","0.006","90","","810.65","0.09","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 Ag Br N2 -","- C6 H8 Ag Br N2 -","- C24 H32 Ag4 Br4 N8 -","4","1","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","","","0.71073","MoKα","","0.0581","0.0419","","","0.0749","0.0852","","","","","","1.041","","","","has coordinates","281467","2023-03-04","18:23:29",""
"1567252","16.9162","0.0007","4.5682","0.0002","22.7197","0.0008","90","","90.447","0.004","90","","1755.65","0.12","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 Ag I N2 -","- C6 H8 Ag I N2 -","- C48 H64 Ag8 I8 N16 -","8","2","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","","x-ray","0.71073","MoKα","","0.1147","0.0596","","","0.1174","0.1349","","","","","","1.066","","","","has coordinates","281467","2023-03-04","18:23:29",""
"1567253","4.579","","10.323","","10.263","","112.54","","83.86","","85.59","","441.808","","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 Ag I N2 -","- C6 H8 Ag I N2 -","- C12 H16 Ag2 I2 N4 -","2","1","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","powder diffraction","x-ray","1.535","CuKα","","","","","","","","","0.0063","2.0357","","","","","","","has coordinates","281467","2023-03-04","18:23:29",""
"1567254","4.3871","0.0005","10.1081","0.0012","10.251","0.0018","113.498","0.014","97.081","0.012","93.535","0.009","410.63","0.11","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 Ag Br N2 -","- C6 H8 Ag Br N2 -","- C12 H16 Ag2 Br2 N4 -","2","1","","Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia","AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.","Faraday discussions","2023","241","0","448","465","10.1039/d2fd00093h","","x-ray","0.71073","MoKα","","0.0717","0.0448","","","0.0725","0.0854","","","","","","0.983","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1567345","7.72","0.002","4.78","0.002","19.85","0.004","90","0.03","92.22","0.03","90","0.03","731.9","0.4","100","2","100","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 -","- C24 H16 -","- C48 H32 -","2","0.5","","Biswas, Sankarsan; Banerjee, Sayan; Shlain, Milan A.; Bardin, Andrey A.; Ulijn, Rein V.; Nannenga, Brent L.; Rappe, Andrew M.; Braunschweig, Adam B.","Photomechanochemical control over stereoselectivity in the [2 + 2] photodimerization of acenaphthylene.","Faraday discussions","2023","241","0","266","277","10.1039/d2fd00122e","","","0.019687","300keVelectrons","","0.2738","0.2174","","","0.4281","0.472","","","","","","1.376","","","","has coordinates","281468","2023-03-04","18:23:38",""
"1567389","7.5629","0.0002","7.8139","0.0002","7.4416","0.0002","90","","102.011","0.001","90","","430.14","0.02","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Potassium dicyanocuprate (I)","","- C2 Cu K N2 -","- C2 Cu K N2 -","- C8 Cu4 K4 N8 -","4","1","","Vainauskas, Jogirdas; Topić, Filip; Arhangelskis, Mihails; Titi, Hatem M.; Friščić, Tomislav","Polymorphs and solid solutions: materials with new luminescent properties obtained through mechanochemical transformation of dicyanoaurate(I) salts.","Faraday discussions","2023","241","0","425","447","10.1039/d2fd00134a","","","1.54178","CuKα","","0.0363","0.0319","","","0.0777","0.0813","","","","","","1.152","","","","has coordinates","283359","2023-05-05","02:47:05",""
"1567390","7.3007","0.0001","7.3007","0.0001","17.5643","0.0004","90","","90","","120","","810.76","0.02","298","","298","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- C2 Au K N2 -","- C2 Au K N2 -","- C12 Au6 K6 N12 -","6","0.25","","Vainauskas, Jogirdas; Topić, Filip; Arhangelskis, Mihails; Titi, Hatem M.; Friščić, Tomislav","Polymorphs and solid solutions: materials with new luminescent properties obtained through mechanochemical transformation of dicyanoaurate(I) salts.","Faraday discussions","2023","241","0","425","447","10.1039/d2fd00134a","","","1.54178","CuKα","","0.067","0.0649","","","0.1465","0.1503","","","","","","1.277","","","","has coordinates,has disorder","283359","2023-05-05","02:47:15",""
"1567404","14.6788","0.0018","16.4689","0.0018","19.909","0.002","90.361","0.004","105.337","0.004","106.991","0.004","4420.6","0.9","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C80 H116 Cl2 In2 N4 O8 S4 -","- C80 H116 Cl2 In2 N4 O8 S4 -","- C160 H232 Cl4 In4 N8 O16 S8 -","2","1","","Leon, Felix; Li, Chenfei; Reynes, Javier F.; Singh, Varun K.; Lian, Xiao; Ong, How Chee; Hum, Gavin; Sun, Handong; García, Felipe","Mechanosynthesis and photophysics of colour-tunable photoluminescent group 13 metal complexes with sterically demanding salen and salophen ligands.","Faraday discussions","2023","241","0","63","78","10.1039/d2fd00117a","","","0.71073","MoKα","","0.1755","0.0822","","","0.1384","0.1802","","","","","","1.101","","","","has coordinates,has disorder","283356","2023-05-05","02:46:13",""
"1567441","23.28","0.0004","23.28","0.0004","19.9119","0.0004","90","","90","","120","","9345.6","0.3","298","2","298","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C20 H31 N3 O2 S -","- C20 H31 N3 O2 S -","- C360 H558 N54 O36 S18 -","18","1","","Gonnet, Lori; Borchers, Tristan H.; Lennox, Cameron B.; Vainauskas, Jogirdas; Teoh, Yong; Titi, Hatem M.; Barrett, Christopher J.; Koenig, Stefan G.; Nagapudi, Karthik; Friščić, Tomislav","The ""<i>η</i>-sweet-spot"" (<i>η</i><sub>max</sub>) in liquid-assisted mechanochemistry: polymorph control and the role of a liquid additive as either a catalyst or an inhibitor in resonant acoustic mixing (RAM).","Faraday discussions","2023","241","0","128","149","10.1039/d2fd00131d","","","1.54178","CuKα","","0.0783","0.0483","","","0.1219","0.1595","","","","","","1.137","","","","has coordinates","283358","2023-05-05","02:46:40",""
"1568082","11.8219","0.0004","13.2826","0.0004","16.6908","0.0005","93.563","0.003","98.612","0.003","99.221","0.003","2547.86","0.14","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C59.5 H56 Mo N4 O -","- C59.5 H56 Mo N4 O -","- C119 H112 Mo2 N8 O2 -","2","1","","Hegg, Alexander S.; Mercado, Brandon Q.; Miller, Alexander J. M.; Holland, Patrick L.","Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes.","Faraday discussions","2023","243","0","429","449","10.1039/d2fd00166g","","","1.54184","CuKα","","0.0709","0.0639","","","0.1897","0.1955","","","","","","1.057","","","","has coordinates,has disorder","286136","2023-09-05","19:55:43",""
"1568083","19.8644","0.001","25.0963","0.0009","11.9054","0.0009","90","","105.033","0.007","90","","5732","0.6","93","2","93","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C70 H68 Cl2 Mo N4 -","- C70 H68 Cl2 Mo N4 -","- C280 H272 Cl8 Mo4 N16 -","4","0.5","","Hegg, Alexander S.; Mercado, Brandon Q.; Miller, Alexander J. M.; Holland, Patrick L.","Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes.","Faraday discussions","2023","243","0","429","449","10.1039/d2fd00166g","","","1.54184","CuKα","","0.1623","0.0974","","","0.2362","0.2844","","","","","","1.033","","","","has coordinates,has disorder","286136","2023-09-05","19:55:43",""
"1568123","9.5855","0.0004","11.0763","0.0005","13.1896","0.0007","90","","99.386","0.004","90","","1381.62","0.11","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H17 Al N Na O -","- C11 H17 Al N Na O -","- C44 H68 Al4 N4 Na4 O4 -","4","1","","Damián, Jesús; Rentero, Christian; Echeverría, Jorge; Mosquera, Marta E. G.","Alkali metal⋯methyl short contacts in aluminates: more than agostic interactions.","Faraday discussions","2023","244","0","294","305","10.1039/d2fd00144f","","x-ray","0.71073","MoKα","","0.0754","0.042","","","0.1043","0.114","","","","","","1.031","","","","has coordinates","286132","2023-09-05","19:54:38",""
"1568167","20.621","0.004","16.428","0.003","11.715","0.002","90","","93.68","0.03","90","","3960.4","1.3","100","2","100","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C42 H56 N10 -","- C42 H56 N10 -","- C168 H224 N40 -","4","1","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","1.54186","CuKα","","0.0563","0.0417","","","0.0934","0.0982","","","","","","1.017","","","","has coordinates","286129","2023-09-05","19:53:57",""
"1568168","15.937","0.003","16.75","0.003","17.048","0.003","89.73","0.03","86.39","0.03","86.79","0.03","4534.7","1.4","100","2","100","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H56 Br2 Cu2 N10 -","- C42 H56 Br2 Cu2 N10 -","- C168 H224 Br8 Cu8 N40 -","4","2","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","0.71073","MoKα","","0.1085","0.0645","","","0.1548","0.1703","","","","","","0.956","","","","has coordinates","286129","2023-09-05","19:53:58",""
"1568169","15.889","0.014","17.074","0.015","17.838","0.015","90.35","0.02","93.73","0.02","92.86","0.02","4823","7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H56 Cu2 I2 N10 -","- C42 H56 Cu2 I2 N10 -","- C168 H224 Cu8 I8 N40 -","4","2","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","","0.71073","MoKα","","0.1041","0.0692","","","0.1671","0.1889","","","","","","1.019","","","","has coordinates","286129","2023-09-05","19:53:58",""
"1568170","17.15","0.003","20.445","0.004","18.975","0.004","90","","109","0.03","90","","6291","2","100","2","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C42 H56 Cu2 F12 N10 O2 Sb2 -","- C42 H56 Cu2 F12 N10 O2 Sb2 -","- C168 H224 Cu8 F48 N40 O8 Sb8 -","4","1","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","0.71073","MoKα","","0.0405","0.0306","","","0.0772","0.0792","","","","","","1.023","","","","has coordinates","286129","2023-09-05","19:53:58",""
"1568171","13.994","0.003","13.812","0.003","15.483","0.003","90","","109.81","0.03","90","","2815.5","1.1","100","2","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C48 H62 Cu2 F6 N12 O6 S2 -","- C48 H62 Cu2 F6 N12 O6 S2 -","- C96 H124 Cu4 F12 N24 O12 S4 -","2","0.5","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","0.71073","MoKα","","0.0637","0.0557","","","0.1557","0.163","","","","","","1.107","","","","has coordinates","286129","2023-09-05","19:53:58",""
"1568172","16.007","0.003","16.568","0.003","16.63","0.003","89.47","0.03","86.66","0.03","87.22","0.03","4397.6","1.4","100","2","100","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H56 Cl2 Cu2 N10 -","- C42 H56 Cl2 Cu2 N10 -","- C168 H224 Cl8 Cu8 N40 -","4","2","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","1.54186","CuKα","","0.044","0.0323","","","0.0799","0.0832","","","","","","1.037","","","","has coordinates","286129","2023-09-05","19:53:58",""
"1568173","11.656","0.002","15.29","0.003","17.087","0.003","90","","91.29","0.03","90","","3044.5","1","100","2","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C48 H66 Cl4 Cu2 F12 N12 P2 -","- C48 H66 Cl4 Cu2 F12 N12 P2 -","- C96 H132 Cl8 Cu4 F24 N24 P4 -","2","0.5","","Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja","The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.","Faraday discussions","2023","244","0","134","153","10.1039/d2fd00162d","","x-ray","0.71073","MoKα","","0.0747","0.0642","","","0.1421","0.1449","","","","","","1.236","","","","has coordinates,has disorder","286129","2023-09-05","19:53:58",""
"1568178","11.3574","0.0003","11.4628","0.0003","12.8226","0.0003","102.524","0.002","91.226","0.002","93.168","0.002","1626.18","0.07","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C31 H47 F6 N4 Ni -","- C31 H47 F6 N4 Ni -","- C62 H94 F12 N8 Ni2 -","2","1","","Thangavadivale, Vargini G.; Tendera, Lukas; Bertermann, Rüdiger; Radius, Udo; Beweries, Torsten; Perutz, Robin N.","Solution and solid-state studies of hydrogen and halogen bonding with N-heterocyclic carbene supported nickel(II) fluoride complexes.","Faraday discussions","2023","244","0","62","76","10.1039/d2fd00171c","","x-ray","0.71073","MoKα","","0.0434","0.0374","","","0.097","0.1007","","","","","","1.056","","","","has coordinates","286131","2023-09-05","19:54:32",""
"1568179","10.5397","0.0002","10.7172","0.0002","19.4459","0.0005","105.371","0.002","98.187","0.002","103.797","0.002","2006.65","0.08","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C38 H48 F8 I N4 Ni -","- C38 H48 F8 I N4 Ni -","- C76 H96 F16 I2 N8 Ni2 -","2","1","","Thangavadivale, Vargini G.; Tendera, Lukas; Bertermann, Rüdiger; Radius, Udo; Beweries, Torsten; Perutz, Robin N.","Solution and solid-state studies of hydrogen and halogen bonding with N-heterocyclic carbene supported nickel(II) fluoride complexes.","Faraday discussions","2023","244","0","62","76","10.1039/d2fd00171c","","x-ray","1.54184","CuKα","","0.0322","0.0303","","","0.0801","0.0815","","","","","","1.102","","","","has coordinates","286131","2023-09-05","19:54:32",""
"1568180","17.5163","0.0002","18.1903","0.0002","18.3475","0.0002","104.496","0.001","113.59","0.001","104.443","0.001","4767.32","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 F10 I2 N4 Ni -","- C44 H48 F10 I2 N4 Ni -","- C176 H192 F40 I8 N16 Ni4 -","4","2","","Thangavadivale, Vargini G.; Tendera, Lukas; Bertermann, Rüdiger; Radius, Udo; Beweries, Torsten; Perutz, Robin N.","Solution and solid-state studies of hydrogen and halogen bonding with N-heterocyclic carbene supported nickel(II) fluoride complexes.","Faraday discussions","2023","244","0","62","76","10.1039/d2fd00171c","","x-ray","1.54184","CuKα","","0.044","0.0401","","","0.1102","0.1135","","","","","","1.079","","","","has coordinates,has disorder","286131","2023-09-05","19:54:32",""
"1568240","21.779","0.003","3.8696","0.0004","24.33","0.003","90","","90","","90","","2050.4","0.4","150","2","150","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C7 H8 N4 O3 Se -","- C7 H8 N4 O3 Se -","- C56 H64 N32 O24 Se8 -","8","2","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0466","0.0421","","","0.0886","0.0903","","","","","","1.11","","","","has coordinates","286135","2023-09-05","19:55:21",""
"1568241","5.4742","0.0015","7.767","0.002","11.921","0.004","73.52","0.008","79.658","0.008","70.146","0.007","455.2","0.2","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C10 H8 Br2 Cu N8 O2 Se2 -","- C10 H8 Br2 Cu N8 O2 Se2 -","- C10 H8 Br2 Cu N8 O2 Se2 -","1","0.5","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0904","0.0506","","","0.0894","0.1013","","","","","","1.06","","","","has coordinates","286135","2023-09-05","19:55:21",""
"1568242","8.127","0.0008","13.0444","0.0015","14.448","0.0017","90","","99.666","0.004","90","","1509.9","0.3","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C24 H22 Br4 Cu2 N2 O2 Se2 -","- C24 H22 Br4 Cu2 N2 O2 Se2 -","- C48 H44 Br8 Cu4 N4 O4 Se4 -","2","0.5","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0558","0.0381","","","0.0915","0.1001","","","","","","1.068","","","","has coordinates","286135","2023-09-05","19:55:21",""
"1568243","8.2849","0.0005","11.2981","0.0009","12.3104","0.0009","83.249","0.003","81.394","0.003","81.805","0.003","1122.23","0.14","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C44 H46 Br2 Cu2 N4 O6 Se2 -","- C44 H46 Br2 Cu2 N4 O6 Se2 -","- C44 H46 Br2 Cu2 N4 O6 Se2 -","1","0.5","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0429","0.0313","","","0.0774","0.0833","","","","","","1.032","","","","has coordinates","286135","2023-09-05","19:55:21",""
"1568457","35.828","0.002","18.4081","0.0009","6.6356","0.0003","90","","90","","90","","4376.3","0.4","150.15","","150.15","","","","","","","","","5","I b a m","-I 2 2c","72","","Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum","","- C19 H13 N3 O8 Pt -","- C19 H13 N3 O8 Pt -","- C152 H104 N24 O64 Pt8 -","8","0.5","","Bryant, Mathew J.; Fuertes, Sara; Hatcher, Lauren E.; Thomas, Lynne H.; Raithby, Paul R.","Structural modifications to platinum(II) pincer complexes resulting in changes in their vapochromic and solvatochromic properties.","Faraday discussions","2023","244","0","411","433","10.1039/d3fd00025g","","","1.54184","CuKα","","0.1065","0.0813","","","0.2449","0.275","","","","","","1.066","","","","has coordinates,has disorder","286130","2023-09-05","19:54:16",""
"1568458","6.8945","0.0002","15.5988","0.0004","14.7127","0.0005","90","","102.975","0.003","90","","1541.89","0.08","150","0.2","150","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum","","- C19 H13 N3 O Pt -","- C19 H13 N3 O Pt -","- C76 H52 N12 O4 Pt4 -","4","1","","Bryant, Mathew J.; Fuertes, Sara; Hatcher, Lauren E.; Thomas, Lynne H.; Raithby, Paul R.","Structural modifications to platinum(II) pincer complexes resulting in changes in their vapochromic and solvatochromic properties.","Faraday discussions","2023","244","0","411","433","10.1039/d3fd00025g","","","0.71073","MoKα","","0.0501","0.029","","","0.0402","0.0448","","","","","","1.037","","","","has coordinates","286130","2023-09-05","19:54:18",""
"1568459","7.273","0.0002","11.5993","0.0002","21.8397","0.0004","87.882","0.002","85.973","0.002","83.861","0.002","1826.54","0.07","150","0.1","150","0.1","","","","","","","","6","P -1","-P 1","2","","Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum","","- C41 H32 Cl2 N6 O4 Pt2 -","- C41 H32 Cl2 N6 O4 Pt2 -","- C82 H64 Cl4 N12 O8 Pt4 -","2","1","","Bryant, Mathew J.; Fuertes, Sara; Hatcher, Lauren E.; Thomas, Lynne H.; Raithby, Paul R.","Structural modifications to platinum(II) pincer complexes resulting in changes in their vapochromic and solvatochromic properties.","Faraday discussions","2023","244","0","411","433","10.1039/d3fd00025g","","","1.54184","CuKα","","0.0507","0.0479","","","0.1283","0.1325","","","","","","1.036","","","","has coordinates","286130","2023-09-05","19:54:20",""
"1568975","11.2116","0.0009","17.2969","0.0013","19.8432","0.0015","64.903","0.002","89.935","0.002","74.563","0.002","3331.4","0.5","110","","110","","","","","","","","","5","P -1","-P 1","2","","","","- C64 H80 N6 O16 Ru4 -","- C64 H80 N6 O16 Ru4 -","- C128 H160 N12 O32 Ru8 -","2","1","","Cosio, Mario N.; Alharbi, Waad S.; Sur, Aishanee; Wang, Chen-Hao; Najafian, Ahmad; Cundari, Thomas R.; Powers, David C.","On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate.","Faraday discussions","2023","244","0","154","168","10.1039/d2fd00167e","","","0.71073","MoKα","","0.1035","0.0842","","","0.1766","0.185","","","","","","1.25","","","","has coordinates","286133","2023-09-05","19:54:49",""
"1569481","11.7561","0.0008","13.8748","0.001","14.2785","0.001","88.744","0.003","75.329","0.004","66.116","0.003","2051.6","0.3","100","","100","","","","","","","","","7","P -1","-P 1","2","","","","- C48 H40 B Cu F4 N4 O8 -","- C48 H40 B Cu F4 N4 O8 -","- C96 H80 B2 Cu2 F8 N8 O16 -","2","1","","Appleby, Martin V.; Cowin, Rory A.; Ivalo, Iona I.; Peralta-Arriaga, Samantha L; Robertson, Craig C.; Bartlett, Stuart; Fitzpatrick, Ann; Dent, Andrew; Karras, Gabriel; Diaz-Moreno, Sofia; Chekulaev, Dimitri; Weinstein, Julia A.","Ultrafast electronic, infrared, and X-ray absorption spectroscopy study of Cu(I) phosphine diimine complexes.","Faraday discussions","2023","244","0","391","410","10.1039/d3fd00027c","","","1.54178","CuKα","","0.1225","0.0902","","","0.2439","0.2747","","","","","","1.066","","","","has coordinates","286134","2023-09-05","19:55:01",""
"1569482","17.2437","0.0018","10.7278","0.001","29.075","0.003","90","","103.722","0.005","90","","5225","0.9","100","","100","","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C60 H48 B Cu F4 N2 O5 P2 -","- C60 H48 B Cu F4 N2 O5 P2 -","- C240 H192 B4 Cu4 F16 N8 O20 P8 -","4","1","","Appleby, Martin V.; Cowin, Rory A.; Ivalo, Iona I.; Peralta-Arriaga, Samantha L; Robertson, Craig C.; Bartlett, Stuart; Fitzpatrick, Ann; Dent, Andrew; Karras, Gabriel; Diaz-Moreno, Sofia; Chekulaev, Dimitri; Weinstein, Julia A.","Ultrafast electronic, infrared, and X-ray absorption spectroscopy study of Cu(I) phosphine diimine complexes.","Faraday discussions","2023","244","0","391","410","10.1039/d3fd00027c","","","0.71073","MoKα","","0.2138","0.0931","","","0.2018","0.2538","","","","","","1.023","","","","has coordinates,has disorder","286134","2023-09-05","19:55:01",""
"1569483","11.241","0.0005","14.6532","0.0008","18.4225","0.0008","73.672","0.003","86.086","0.003","70.147","0.003","2737.8","0.2","100","","100","","","","","","","","","8","P -1","-P 1","2","","","","- C63 H52 B Cu F4 N2 O5 P2 -","- C63 H52 B Cu F4 N2 O5 P2 -","- C126 H104 B2 Cu2 F8 N4 O10 P4 -","2","1","","Appleby, Martin V.; Cowin, Rory A.; Ivalo, Iona I.; Peralta-Arriaga, Samantha L; Robertson, Craig C.; Bartlett, Stuart; Fitzpatrick, Ann; Dent, Andrew; Karras, Gabriel; Diaz-Moreno, Sofia; Chekulaev, Dimitri; Weinstein, Julia A.","Ultrafast electronic, infrared, and X-ray absorption spectroscopy study of Cu(I) phosphine diimine complexes.","Faraday discussions","2023","244","0","391","410","10.1039/d3fd00027c","","","1.54178","CuKα","","0.1433","0.0972","","","0.2549","0.3025","","","","","","1.033","","","","has coordinates,has disorder","286134","2023-09-05","19:55:01",""
"1569768","30.89","0.002","5.5621","0.0003","18.666","0.0012","90","","96.111","0.002","90","","3188.8","0.3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H17 N O Se -","- C19 H17 N O Se -","- C152 H136 N8 O8 Se8 -","8","1","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0359","0.0247","","","0.053","0.057","","","","","","1.03","","","","has coordinates","285985","2023-09-04","14:13:07",""
"1569769","8.271","0.0004","20.2764","0.0011","10.189","0.0005","90","","101.361","0.002","90","","1675.28","0.15","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H24 Cu N18 O4 Se2 -","- C26 H24 Cu N18 O4 Se2 -","- C52 H48 Cu2 N36 O8 Se4 -","2","0.5","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0249","0.02","","","0.0489","0.0513","","","","","","1.047","","","","has coordinates","285986","2023-09-04","14:13:28",""
"1569770","30.1433","0.0006","5.7103","0.0001","18.3935","0.0004","90","","90.456","0.001","90","","3165.92","0.11","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C38 H32 Cu N2 O2 Se2 -","- C38 H32 Cu N2 O2 Se2 -","- C152 H128 Cu4 N8 O8 Se8 -","4","1","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0548","0.038","","","0.0729","0.0801","","","","","","1.022","","","","has coordinates,has disorder","285987","2023-09-04","14:13:50",""
"1569771","9.533","0.0003","10.8335","0.0003","12.517","0.0004","77.904","0.001","73.264","0.001","73.894","0.001","1177.49","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H22 Cl2 Cu N2 Se2 -","- C24 H22 Cl2 Cu N2 Se2 -","- C48 H44 Cl4 Cu2 N4 Se4 -","2","1","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0614","0.0404","","","0.0853","0.0959","","","","","","1.215","","","","has coordinates","285988","2023-09-04","14:14:17",""
"1569772","7.7872","0.0002","13.1414","0.0004","14.2735","0.0005","90","","100.945","0.001","90","","1434.1","0.08","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C24 H22 Cl4 Cu2 N2 O2 Se2 -","- C24 H22 Cl4 Cu2 N2 O2 Se2 -","- C48 H44 Cl8 Cu4 N4 O4 Se4 -","2","0.5","","Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.","Chalcogen bonding in copper(II)-mediated synthesis.","Faraday discussions","2023","244","0","77","95","10.1039/d2fd00160h","","","0.71073","MoKα","","0.0252","0.0184","","","0.0391","0.0411","","","","","","1.048","","","","has coordinates","285989","2023-09-04","14:14:48",""
"1569774","6.504","0.0002","23.3098","0.0008","11.7604","0.0004","90","","93.774","0.003","90","","1779.09","0.1","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H10 N2 S7 -","- C17 H10 N2 S7 -","- C68 H40 N8 S28 -","4","1","","Tomimatsu, Akihiro; Suizu, Rie; Nakazawa, Miyabi; Shirahata, Takashi; Misaki, Yohji; Kinoshita, Naoya; Awaga, Kunio","Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules.","Faraday discussions","2024","250","0","96","109","10.1039/d3fd00125c","","","0.71073","MoKα","","0.0593","0.0379","","","0.0697","0.0757","","","","","","1.047","","","","has coordinates,has disorder","290996","2024-04-04","23:53:51",""
"7202466","7.2297","0.0005","7.5933","0.0005","14.498","0.0009","90","","99.15","0.03","90","","785.77","0.11","105","2","105","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tetrathiafulvalene-p-chloranil","Tetrathiafulvalene-p-chloranil","","- C12 H4 Cl4 O2 S4 -","- C12 H4 Cl4 O2 S4 -","- C24 H8 Cl8 O4 S8 -","2","0.5","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0286","0.0141","","","0.0187","0.0257","","","","","","0.87","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202467","7.1999","0.001","7.5556","0.0009","14.4798","0.001","90","","98.511","0.01","90","","779.02","0.15","15","2","15","2","","","","","","","","5","P 1 n 1 (a,b+1/4,c)","P -2yabc","7","tetrathiafulvalene-p-chloranil","tetrathiafulvalene-p-chloranil","","- C12 H4 Cl4 O2 S4 -","- C12 H4 Cl4 O2 S4 -","- C24 H8 Cl8 O4 S8 -","2","","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0235","0.0152","","","0.0138","0.0201","","","","","","0.75","","","","has coordinates","208204","2020-10-21","18:00:00",""
"7202468","8.3101","0.0003","12.78","0.0003","7.9582","0.0001","99.627","0.003","95.906","0.003","101.083","0.003","809.74","0.04","100","2","100","2","","","","","","","","3","P -1","-P 1","2","Tetrathiafulvalene","Tetrathiafulvalene","","- C6 H4 S4 -","- C6 H4 S4 -","- C24 H16 S16 -","4","2","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.074","0.0142","","","0.0112","0.019","","","","","","0.9","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202469","8.5745","0.0008","5.6898","0.0005","8.7004","0.0008","90","","105.952","0.008","90","","408.12","0.07","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","chloranil","chloranil","","- C6 Cl4 O2 -","- C6 Cl4 O2 -","- C12 Cl8 O4 -","2","0.5","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0395","0.0167","","","0.0137","0.0162","","","","","","0.77","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202609","32.6557","0.0009","5.4751","0.001","14.9264","0.0005","90","","99.4","0.001","90","","2632.9","0.5","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","1a","nicotinamide-D-mandelic acid (1/1)","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","2","","Friščić, Tomislav; Jones, William","Cocrystal architecture and properties: design and building of chiral and racemic structures by solid‒solid reactions","Faraday Discussions","2007","136","","167","","10.1039/b616399h","","","0.71073","MoKα","","0.0703","0.055","","","0.1278","0.1374","","","","","","1.122","","","","has coordinates","180357","2020-10-21","18:00:00",""