# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T16:57:59+01:00
# Query:
# SELECT data.*
# FROM
# data JOIN jaltnames
# ON altname = journal
# WHERE
# (status is null or status != 'retracted') and
# (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Physical chemistry chemical physics : PCCP') AND volume = 22 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
"7235237","11.9604","0.0012","12.4903","0.0014","19.9494","0.0023","90","","144.456","0.0031","90","","1732.5","0.4","225","","225","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 B2 D24 Mg O3 -","- C12 H8 B2 D24 Mg O3 -","- C48 H32 B8 D96 Mg4 O12 -","4","0.5","","Dimitrievska, Mirjana; Chong, Marina; Bowden, Mark E.; Wu, Hui; Zhou, Wei; Nayyar, Iffat; Ginovska, Bojana; Gennett, Thomas; Autrey, Tom; Jensen, Craig M.; Udovic, Terrence J.","Structural and reorientational dynamics of tetrahydroborate (BH4-) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization.","Physical chemistry chemical physics : PCCP","2019","22","1","368","378","10.1039/c9cp03311d","powder diffraction","neutron","1.5397","","","","","","","","","0.08542","","1.22","","","","","","","has coordinates","247834","2020-10-21","18:00:00",""
"7235238","12.1152","0.002","12.6233","0.0018","20.199","0.004","90","","144.992","0.004","90","","1772.2","0.6","298","","298","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 B2 D24 Mg O3 -","- C12 H8 B2 D24 Mg O3 -","- C48 H32 B8 D96 Mg4 O12 -","4","0.5","","Dimitrievska, Mirjana; Chong, Marina; Bowden, Mark E.; Wu, Hui; Zhou, Wei; Nayyar, Iffat; Ginovska, Bojana; Gennett, Thomas; Autrey, Tom; Jensen, Craig M.; Udovic, Terrence J.","Structural and reorientational dynamics of tetrahydroborate (BH4-) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization.","Physical chemistry chemical physics : PCCP","2019","22","1","368","378","10.1039/c9cp03311d","powder diffraction","neutron","1.5397","","","","","","","","","0.26762","","1.21","","","","","","","has coordinates","247834","2020-10-21","18:00:00",""
"7239625","16.538","0.005","8.3933","0.0015","7.205","0.0018","90","","101.82","0.03","90","","978.9","0.4","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,7-bis(4-fluorophenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone","","- C26 H12 F2 N2 O4 -","- C26 H12 F2 N2 O4 -","- C52 H24 F4 N4 O8 -","2","0.5","","Komissarova, Ekaterina A.; Dominskiy, Dmitry I.; Zhulanov, Vladimir E.; Abashev, George G.; Siddiqui, Afzal; Singh, Surya P.; Sosorev, Andrey Yu; Paraschuk, Dmitry Yu","Unraveling the unusual effect of fluorination on crystal packing in an organic semiconductor.","Physical chemistry chemical physics : PCCP","2020","22","3","1665","1673","10.1039/c9cp05455c","","","0.71073","MoKα","","0.0897","0.0606","","","0.1658","0.1963","","","","","","1.054","","","","has coordinates","247835","2020-10-21","18:00:00",""
"7239786","28.1541","0.0009","7.891","0.0003","17.6912","0.0006","90","","106.211","0.001","90","","3774.1","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 N4 Pt -","- C24 H18 N4 Pt -","- C192 H144 N32 Pt8 -","8","2","","Föller, Jelena; Friese, Daniel H.; Riese, Stefan; Kaminski, Jeremy M.; Metz, Simon; Schmidt, David; Würthner, Frank; Lambert, Christoph; Marian, Christel M.","On the photophysical properties of IrIII, PtII, and PdII (phenylpyrazole) (phenyldipyrrin) complexes.","Physical chemistry chemical physics : PCCP","2020","22","6","3217","3233","10.1039/c9cp05603c","","","1.54178","CuKα","","0.0525","0.0474","","","0.0982","0.1005","","","","","","1.203","","","","has coordinates","249053","2020-10-21","18:00:00",""
"7239787","12.6868","0.0004","18.9392","0.0006","9.8058","0.0003","90","","108.94","0.001","90","","2228.55","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H20 Cl2 N4 Pd -","- C25 H20 Cl2 N4 Pd -","- C100 H80 Cl8 N16 Pd4 -","4","1","","Föller, Jelena; Friese, Daniel H.; Riese, Stefan; Kaminski, Jeremy M.; Metz, Simon; Schmidt, David; Würthner, Frank; Lambert, Christoph; Marian, Christel M.","On the photophysical properties of IrIII, PtII, and PdII (phenylpyrazole) (phenyldipyrrin) complexes.","Physical chemistry chemical physics : PCCP","2020","22","6","3217","3233","10.1039/c9cp05603c","","","1.54178","CuKα","","0.0348","0.0345","","","0.0932","0.0935","","","","","","1.117","","","","has coordinates","249053","2020-10-21","18:00:00",""
"7239797","5.7832","0.0005","7.7601","0.0007","12.0835","0.0011","77.499","0.002","78.664","0.002","73.377","0.002","502.02","0.08","200","","200","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","1","0.5","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.0389","0.0269","","","0.0599","0.0619","","","","","","1.01","","","","has coordinates","249055","2020-10-21","18:00:00",""
"7239798","5.7217","0.0007","14.197","0.002","25.666","0.003","90","","92.162","0.005","90","","2083.4","0.5","200","2","200","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","- C88 H72 N16 Se8 -","4","0.5","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.092","0.0467","","","0.1116","0.1266","","","","","","1.035","","","","has coordinates,has disorder","249055","2020-10-21","18:00:00",""
"7239799","6.031","0.004","16.042","0.011","8.787","0.007","90","","95.82","0.02","90","","845.8","1.1","293","2","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 N Te -","- C8 H7 N Te -","- C32 H28 N4 Te4 -","4","1","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.0241","0.019","","","0.041","0.0424","","","","","","1.158","","","","has coordinates,has disorder","249055","2020-10-21","18:00:00",""
"7239832","9.7503","0.0005","18.6569","0.0011","19.6036","0.0011","65.086","0.002","76.413","0.002","80.311","0.002","3134","0.3","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","N,N-diphenyl-4""-(1-phenyl-1H-benzo[d]imidazole-2-yl)-[1,1':3',1""-terphenyl]-4-amine","","- C1.87 H1.35 N0.13 -","- C1.86957 H1.34783 N0.130435 -","- C172 H124 N12 -","92","46","","Kim, Min-Ji; Ahn, Mina; Shim, Jun Ho; Wee, Kyung-Ryang","Terphenyl backbone-based donor-π-acceptor dyads: geometric isomer effects on intramolecular charge transfer.","Physical chemistry chemical physics : PCCP","2020","22","6","3370","3378","10.1039/c9cp06466d","","","0.71073","MoKα","","0.1211","0.052","","","0.1122","0.1573","","","","","","1.052","","","","has coordinates","249054","2020-10-21","18:00:00",""
"7239842","14.4922","0.0003","14.2458","0.0002","15.9319","0.0003","90","","91.96","0.001","90","","3287.26","0.1","133","2","133","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H19 B F2 N2 O -","- C19 H19 B F2 N2 O -","- C152 H152 B8 F16 N16 O8 -","8","2","","Sittig, Maria; Schmidt, Benny; Görls, Helmar; Bocklitz, Thomas; Wächtler, Maria; Zechel, Stefan; Hager, Martin D.; Dietzek, Benjamin","Fluorescence upconversion by triplet-triplet annihilation in all-organic poly(methacrylate)-terpolymers.","Physical chemistry chemical physics : PCCP","2020","22","7","4072","4079","10.1039/d0cp00232a","","","0.71073","MoKα","","0.0944","0.06","","","0.1089","0.1222","","","","","","1.094","","","","has coordinates","249056","2020-10-21","18:00:00",""
"7239843","21.8579","0.0004","10.5698","0.0002","18.2672","0.0004","90","","112.645","0.001","90","","3894.98","0.14","133","2","133","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 B F2 I2 N2 O -","- C19 H17 B F2 I2 N2 O -","- C152 H136 B8 F16 I16 N16 O8 -","8","2","","Sittig, Maria; Schmidt, Benny; Görls, Helmar; Bocklitz, Thomas; Wächtler, Maria; Zechel, Stefan; Hager, Martin D.; Dietzek, Benjamin","Fluorescence upconversion by triplet-triplet annihilation in all-organic poly(methacrylate)-terpolymers.","Physical chemistry chemical physics : PCCP","2020","22","7","4072","4079","10.1039/d0cp00232a","","","0.71073","MoKα","","0.0805","0.0554","","","0.0961","0.1062","","","","","","1.132","","","","has coordinates","249056","2020-10-21","18:00:00",""
"7239881","6.0437","0.0003","11.6835","0.0006","14.5203","0.001","90","","96.343","0.007","90","","1019.02","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 B2 F4 N4 -","- C24 H16 B2 F4 N4 -","- C48 H32 B4 F8 N8 -","2","0.5","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.71075","MoKα","","0.0367","0.0333","","","0.0866","0.089","","","","","","1.073","","","","has coordinates","249052","2020-10-21","18:00:00",""
"7239882","19.818","0.014","10.284","0.005","12.947","0.006","90","","130.539","0.007","90","","2005","2","90","2","90","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H16 B2 F4 N4 -","- C24 H16 B2 F4 N4 -","- C96 H64 B8 F16 N16 -","4","0.5","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.71073","MoKα","","0.0813","0.0536","","","0.1191","0.1365","","","","","","1.147","","","","has coordinates","249052","2020-10-21","18:00:00",""
"7239883","20.5","0.02","20.4","0.02","8.11","0.008","90","","95.68","","90","","3375","6","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33.5 H22 B3 Cl F6 N6 -","- C33.498 H21.996 B3 Cl0.996 F6 N6 -","- C133.992 H87.984 B12 Cl3.984 F24 N24 -","4","1","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.6889","synchrotron","","0.1635","0.1329","","","0.3379","0.373","","","","","","1.304","","","","has coordinates,has disorder","249052","2020-10-21","18:00:00",""
"7239997","11.244","0.003","12.415","0.003","32.461","0.009","90","","92.071","0.005","90","","4528","2","173","2","173.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C96 H108 Ni6 S12 -","- C96 H108 Ni6 S12 -","- C192 H216 Ni12 S24 -","2","0.5","","Pembere, Anthony M. S.; Cui, Chaonan; Anumula, Rajini; Wu, Haiming; An, Pan; Liang, Tongling; Luo, Zhixun","Correction: A hexagonal Ni6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde.","Physical chemistry chemical physics : PCCP","2020","22","10","6010","6010","10.1039/d0cp90052d","","","0.71073","MoKα","","0.0572","0.0498","","","0.0836","0.0872","","","","","","1.126","","","","has coordinates","257929","2020-10-21","18:00:00",""
"7240068","9.7525","0.0003","20.6661","0.0006","6.358","0.0002","90","","90","","90","","1281.43","0.07","293","","293","","","","101","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.71073","MoKα","","0.0516","0.0218","","0.0788","0.0492","0.0788","","","","","","0.6939","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240069","9.7361","0.0008","20.626","0.013","6.3029","0.0007","90","","90","","90","","1265.7","0.8","293","","293","","","","160000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0348","0.0348","","0.0872","0.0872","0.0872","","","","","","1.0603","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240070","9.6689","0.0007","20.509","0.011","6.1816","0.0005","90","","90","","90","","1225.8","0.7","293","","293","","","","580000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0198","0.0198","","0.051","0.051","0.051","","","","","","0.9958","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240071","9.7551","0.0008","20.661","0.014","6.334","0.0007","90","","90","","90","","1276.6","0.9","293","","293","","","","110000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0351","0.0351","","0.0834","0.0834","0.0834","","","","","","1.166","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240072","9.7115","0.0008","20.57","0.013","6.2627","0.0007","90","","90","","90","","1251.1","0.8","293","","293","","","","290000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0266","0.0266","","0.0666","0.0666","0.0666","","","","","","0.9557","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240073","9.6376","0.0008","20.354","0.014","6.0986","0.0006","90","","90","","90","","1196.3","0.8","293","","293","","","","1030000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0332","0.0332","","0.0828","0.0828","0.0828","","","","","","0.9058","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240074","9.6249","0.0011","20.271","0.019","5.9805","0.001","90","","90","","90","","1166.8","1.1","293","","293","","","","1470000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0692","0.0692","","0.1547","0.1547","0.1547","","","","","","1.1468","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240075","9.5805","0.0009","20.129","0.016","5.8077","0.0009","90","","90","","90","","1120","0.9","293","","293","","","","2380000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0834","0.0834","","0.1883","0.1883","0.1883","","","","","","1.1635","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240076","9.5883","0.0009","20.186","0.015","5.8532","0.0009","90","","90","","90","","1132.9","0.9","293","","293","","","","1980000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0747","0.0747","","0.1705","0.1705","0.1705","","","","","","1.0492","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240097","16","0.002","6.7252","0.0009","30.665","0.004","90","","98.08","0.01","90","","3266.9","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 N2 O3 -","- C19 H20 N2 O3 -","- C152 H160 N16 O24 -","8","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54178","CuKα","","0.1769","0.07","","","0.139","0.1832","","","","","","1.016","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240098","8.949","0.005","21.987","0.006","8.156","0.004","90","","103.14","0.04","90","","1562.8","1.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H21 N3 O -","- C17 H21 N3 O -","- C68 H84 N12 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.0743","0.0517","","","0.1309","0.1459","","","","","","1.016","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240099","14.488","0.008","6.787","0.002","16.457","0.008","90","","98.99","0.05","90","","1598.3","1.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H19 N3 O -","- C18 H19 N3 O -","- C72 H76 N12 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1829","0.0616","","","0.1171","0.1586","","","","","","1","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240100","4.875","0.004","13.717","0.017","14.116","0.011","112.92","0.09","96.63","0.08","92.67","0.11","859.3","1.6","274","2","274","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H18 N4 O -","- C19 H18 N4 O -","- C38 H36 N8 O2 -","2","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1238","0.0608","","","0.115","0.1383","","","","","","1.037","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240101","7.175","0.003","14.95","0.008","13.418","0.012","90","","95.31","0.03","90","","1433.1","1.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N4 O -","- C15 H18 N4 O -","- C60 H72 N16 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1043","0.0588","","","0.1132","0.1292","","","","","","1.053","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240102","8.499","0.006","8.283","0.006","23.92","0.02","90","","94.86","0.03","90","","1678","2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H18 N4 O -","- C19 H18 N4 O -","- C76 H72 N16 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1489","0.0868","","","0.1595","0.1848","","","","","","1.087","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240162","11.29376","0.00013","7.62235","0.00009","6.81817","0.00008","90","","90","","90","","586.942","0.012","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","Ammine_Magnesium_Borohydride","","","- B2 H11 Mg N -","- B2 H11 Mg N -","- B8 H44 Mg4 N4 -","4","0.5","","Yan, Yigang; Dononelli, Wilke; Jørgensen, Mathias; Grinderslev, Jakob B.; Lee, Young-Su; Cho, Young Whan; Černý, Radovan; Hammer, Bjørk; Jensen, Torben R.","The mechanism of Mg2+ conduction in ammine magnesium borohydride promoted by a neutral molecule.","Physical chemistry chemical physics : PCCP","2020","22","17","9204","9209","10.1039/d0cp00158a","powder diffraction","","","Synchrotron","","","","","","","","","5.4605","12.5","","","","","","","has coordinates","253994","2020-10-21","18:00:00",""
"7240163","7.9785","0.0003","12.9974","0.0005","15.954","0.0006","90","","90.022","0.004","90","","1654.43","0.11","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Tris(2,4-pentanedionato-O,O')-vanadium(iii)","","- C15 H21 O6 V -","- C15 H21 O6 V -","- C60 H84 O24 V4 -","4","1","","Andersen, Anders B. A.; Pyykkönen, Ari; Jensen, Hans Jørgen Aa; McKee, Vickie; Vaara, Juha; Nielsen, Ulla Gro","Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations.","Physical chemistry chemical physics : PCCP","2020","22","15","8048","8059","10.1039/d0cp00980f","","x-ray","1.54184","CuKα","","0.0474","0.0465","","","0.1274","0.1291","","","","","","1.064","","","","has coordinates","251738","2020-10-21","18:00:00",""
"7240214","7.9995","0.0003","14.2069","0.0006","21.3942","0.0009","90","","100.552","0.004","90","","2390.29","0.17","293.15","","293.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C124 H112 N8 O8 -","4","1","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.0762","0.0494","","","0.1291","0.1452","","","","","","1.023","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240215","9.3283","0.0007","10.2674","0.0008","13.0289","0.0009","79.338","0.006","87.728","0.006","73.749","0.007","1177.23","0.16","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C62 H56 N4 O4 -","2","1","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.0951","0.0512","","","0.1261","0.1545","","","","","","1.011","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240216","12.0942","0.0009","14.502","0.0009","28.554","0.002","90","","90.589","0.007","90","","5007.8","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C248 H224 N16 O16 -","8","2","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.1862","0.0883","","","0.2589","0.3318","","","","","","1.005","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240335","20.337","0.003","10.3082","0.0006","19.214","0.002","90","","94.041","0.011","90","","4018","0.8","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H30 Cu F18 N2 O6 -","- C29 H30 Cu F18 N2 O6 -","- C116 H120 Cu4 F72 N8 O24 -","4","1","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1739","0.0891","","","0.2499","0.3279","","","","","","1.028","","","","has coordinates","253996","2020-10-21","18:00:00",""
"7240336","10.0639","0.0011","19.418","0.002","34.924","0.004","90","","90","","90","","6824.9","1.3","170","2","170.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C25 H22 Cu F18 N2 O6 -","- C25 H22 Cu F18 N2 O6 -","- C200 H176 Cu8 F144 N16 O48 -","8","1","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.0582","0.0539","","","0.1313","0.1339","","","","","","1.104","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240337","105.18","0.02","14.433","0.003","20.46","0.005","90","","101.531","0.011","90","","30433","11","170","2","170","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C29 H30 F18 N2 Ni O6 -","- C29 H30 F18 N2 Ni O6 -","- C928 H960 F576 N64 Ni32 O192 -","32","4","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1581","0.0969","","","0.2742","0.3297","","","","","","1.036","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240338","107.271","0.005","14.8819","0.0007","20.6549","0.0009","90","","100.871","0.002","90","","32382","3","271","2","271","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C29 H30 Co F18 N2 O6 -","- C29 H30 Co F18 N2 O6 -","- C928 H960 Co32 F576 N64 O192 -","32","4","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1426","0.1004","","","0.2381","0.263","","","","","","0.982","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240348","8.8174","0.0005","10.8226","0.0008","15.236","0.0012","99.763","0.007","100.739","0.005","96.909","0.005","1390.35","0.18","293","2","293","2","","","","","","","","7","P -1","-P 1","2","4-bromobenzoate-tin-tetraiodoporphrin","","","- C58 H32 Br2 I4 N4 O4 Sn -","- C58 H32 Br2 I4 N4 O4 Sn -","- C58 H32 Br2 I4 N4 O4 Sn -","1","0.5","","Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan","Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.","Physical chemistry chemical physics : PCCP","2020","22","20","11558","11566","10.1039/d0cp00351d","","","0.71073","MoKα","","0.0941","0.0575","","","0.1512","0.1669","","","","","","1.052","","","","has coordinates,has disorder","253997","2020-10-21","18:00:00",""
"7240349","9.753","0.0002","10.7232","0.0002","15.0866","0.0003","99.562","0.001","103.457","0.002","93.415","0.002","1505.21","0.05","293","2","293","2","","","","","","","","7","P -1","-P 1","2","4-Chlorobenzoate-tin-tetraiodoporphrin","","","- C58 H32 Cl2 I4 N4 O4 Sn -","- C58 H32 Cl2 I4 N4 O4 Sn -","- C58 H32 Cl2 I4 N4 O4 Sn -","1","0.5","","Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan","Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.","Physical chemistry chemical physics : PCCP","2020","22","20","11558","11566","10.1039/d0cp00351d","","","0.71073","MoKα","","0.0517","0.0433","","","0.1155","0.1211","","","","","","1.078","","","","has coordinates","253997","2020-10-21","18:00:00",""
"7240350","10.0767","0.0001","20.4313","0.0001","13.8429","0.0001","90","","109.817","0.001","90","","2681.2","0.04","120","","120","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H27 Bi -","- C36 H27 Bi -","- C144 H108 Bi4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54184","CuKα","","0.0269","0.0235","","","0.0568","0.0586","","","","","","1.082","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240351","15.1772","0.0005","6.7889","0.0003","19.209","0.0007","90","","99.773","0.003","90","","1950.51","0.13","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H21 Bi -","- C25 H21 Bi -","- C100 H84 Bi4 -","4","2","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54184","CuKα","","0.0591","0.0533","","","0.1422","0.1489","","","","","","1.092","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240352","9.3194","0.0009","9.6034","0.0009","12.8339","0.0012","108.743","0.003","99.713","0.003","103.712","0.003","1018.57","0.17","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H19 Bi I -","- C24 H19 Bi I -","- C48 H38 Bi2 I2 -","2","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0545","0.0526","","","0.1411","0.1427","","","","","","1.087","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240353","9.4889","0.0009","9.9731","0.0009","14.6288","0.0013","102.42","0.003","93.506","0.003","92.701","0.003","1346.9","0.2","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 Bi2 I4 -","- C24 H18 Bi2 I4 -","- C48 H36 Bi4 I8 -","2","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0253","0.0241","","","0.0601","0.0609","","","","","","1.131","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240354","7.5467","0.0005","9.2977","0.0005","18.6372","0.0012","90","","94.936","0.006","90","","1302.87","0.14","293","7","293","7","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H9 Bi Br2 -","- C12 H9 Bi Br2 -","- C48 H36 Bi4 Br8 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0536","0.039","","","0.0936","0.103","","","","","","1.076","","","","has coordinates,has disorder","253998","2020-10-21","18:00:00",""
"7240355","10.0086","0.0007","20.2781","0.0014","13.7772","0.001","90","","109.442","0.002","90","","2636.7","0.3","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H27 Sb -","- C36 H27 Sb -","- C144 H108 Sb4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0205","0.0187","","","0.0469","0.0481","","","","","","1.045","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240356","9.9115","0.0007","15.7922","0.0009","13.3369","0.0008","90","","107.717","0.007","90","","1988.5","0.2","115.7","1","115.7","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 Bi Br -","- C24 H18 Bi Br -","- C96 H72 Bi4 Br4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0447","0.031","","","0.0624","0.0675","","","","","","1.041","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240357","7.6237","0.0007","9.0462","0.0008","17.654","0.0017","90","","90","","90","","1217.52","0.19","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H9 Bi Cl2 -","- C12 H9 Bi Cl2 -","- C48 H36 Bi4 Cl8 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0224","0.0204","","","0.0449","0.0457","","","","","","0.818","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240358","9.9371","0.0003","11.3295","0.0004","17.9137","0.0006","78.588","0.001","86.69","0.001","78.695","0.001","1938.16","0.11","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 Bi Cl -","- C24 H18 Bi Cl -","- C96 H72 Bi4 Cl4 -","4","2","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54178","CuKα","","0.0222","0.021","","","0.0521","0.0528","","","","","","1.09","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240475","11.8146","0.0005","12.7494","0.0006","12.7733","0.0006","74.285","0.002","63.823","0.002","83.926","0.002","1661.94","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H35 Au N P S -","- C42 H35 Au N P S -","- C84 H70 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0402","0.0262","","","0.0462","0.0496","","","","","","1.019","","","","has coordinates","254000","2020-10-21","18:00:00",""
"7240476","12.571","0.0008","12.7256","0.0008","13.7715","0.0009","104.775","0.002","104.891","0.002","111.277","0.002","1829.6","0.2","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H53 Au N P S -","- C42 H53 Au N P S -","- C84 H106 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0268","0.0215","","","0.0446","0.0463","","","","","","1.136","","","","has coordinates","254000","2020-10-21","18:00:00",""
"7240477","14.8591","0.0008","15.918","0.0008","24.8004","0.0014","91.478","0.002","98.399","0.002","114.388","0.002","5261.1","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C59.61 H67.34 Au N3 S -","- C59.61 H67.34 Au N3 S -","- C238.44 H269.36 Au4 N12 S4 -","4","2","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.054","0.0346","","","0.0871","0.0948","","","","","","1.042","","","","has coordinates,has disorder","254000","2020-10-21","18:00:00",""
"7240483","18.0015","0.0014","18.7263","0.0015","18.8837","0.0016","90","","90","","90","","6365.7","0.9","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","[4-(2-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide","","- C32 H23 F7 N O5 P S2 -","- C32 H23 F7 N O5 P S2 -","- C256 H184 F56 N8 O40 P8 S16 -","8","1","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0827","0.0579","","","0.1578","0.1854","","","","","","1.046","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240484","18.1884","0.0008","9.1975","0.0004","18.6788","0.0007","90","","90","","90","","3124.7","0.2","150","2","150","2","","","","","","","","7","P c a 21","P 2c -2ac","29","","(4-phenoxyphenyl)triphenylphosphonium bistriflimide","","- C32 H24 F6 N O5 P S2 -","- C32 H24 F6 N O5 P S2 -","- C128 H96 F24 N4 O20 P4 S8 -","4","1","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","1.54178","CuKα","","0.0313","0.0303","","","0.0805","0.0813","","","","","","1.092","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240485","9.5981","0.0008","13.6324","0.0011","22.2398","0.0018","102.938","0.003","92.159","0.003","109.211","0.003","2658.5","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","(4-fluorphenyl)triphenylphosphonium bistriflimide","","- C26 H19 F7 N O4 P S2 -","- C26 H19.0005 F6.9995 N O4 P S2 -","- C104 H76.002 F27.998 N4 O16 P4 S8 -","4","2","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0633","0.044","","","0.1172","0.1276","","","","","","1.035","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240486","18.0534","0.0013","19.0695","0.0014","20.2712","0.0015","90","","114.239","0.003","90","","6363.5","0.8","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[4-(3-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide","","- C32 H23 F7 N O5 P S2 -","- C32 H23 F7 N O5 P S2 -","- C256 H184 F56 N8 O40 P8 S16 -","8","2","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0955","0.0534","","","0.1333","0.145","","","","","","1.021","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240623","9.8122","0.0006","20.4453","0.0011","15.9721","0.0008","90","","104.283","0.002","90","","3105.2","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 Th -","- C27 H25 N7 O15 Th -","- C108 H100 N28 O60 Th4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0399","0.0251","","","0.0629","0.0755","","","","","","1.096","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240624","9.8225","0.0008","20.3779","0.0015","15.9018","0.0012","90","","104.149","0.003","90","","3086.4","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 U -","- C27 H25 N7 O15 U -","- C108 H100 N28 O60 U4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0202","0.0168","","","0.0426","0.0446","","","","","","0.987","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240625","9.8352","0.0004","20.3151","0.0009","15.8431","0.0007","90","","103.807","0.001","90","","3074","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 Np O15 -","- C27 H25 N7 Np O15 -","- C108 H100 N28 Np4 O60 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0277","0.02","","","0.0432","0.0501","","","","","","1.138","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240626","9.8486","0.0004","20.3166","0.0008","15.8306","0.0006","90","","103.965","0.001","90","","3073.9","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 Pu -","- C27 H25 N7 O15 Pu -","- C108 H100 N28 O60 Pu4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0194","0.0184","","","0.0531","0.0544","","","","","","0.958","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240678","5.2044","0.0002","14.896","0.0007","25.4784","0.001","90","","90","","90","","1975.21","0.14","293","2","293.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","DL-Phe-NTA","","- C10 H9 N O2 S -","- C10 H9 N O2 S -","- C80 H72 N8 O16 S8 -","8","2","","Bai, Tianwen; Shen, Bo; Cai, Da; Luo, Yifan; Zhou, Peng; Xia, Jingya; Zheng, Botuo; Zhang, Ke; Xie, Rongze; Ni, Xufeng; Xu, Maosheng; Ling, Jun; Sun, Jihong","Understanding ring-closing and racemization to prepare α-amino acid NCA and NTA monomers: a DFT study.","Physical chemistry chemical physics : PCCP","2020","22","26","14868","14874","10.1039/d0cp01174f","","","0.71073","MoKα","","0.0375","0.0315","","","0.0721","0.075","","","","","","1.03","","","","has coordinates","255106","2020-10-21","18:00:00",""
"7240826","10.5754","0.0005","14.0285","0.0007","14.1291","0.0009","106.091","0.002","98.004","0.002","106.36","0.0017","1878.03","0.18","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H53 Au N P S -","- C44 H53 Au N P S -","- C88 H106 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.055","0.034","","","0.0686","0.0737","","","","","","1.04","","","","has coordinates","253764","2020-10-21","18:00:00",""
"7240827","8.7524","0.0004","13.692","0.0006","16.4993","0.0008","114.397","0.0015","90.4473","0.0018","103.778","0.0016","1736.22","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H35 Au N P S -","- C44 H35 Au N P S -","- C88 H70 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0552","0.0316","","","0.052","0.0575","","","","","","1.015","","","","has coordinates","253764","2020-10-21","18:00:00",""
"7240828","15.0586","0.0005","17.686","0.0007","19.2675","0.0008","90","","90","","90","","5131.4","0.3","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C53.78 H57.57 Au Cl1.57 N3 S -","- C53.784 H57.568 Au Cl1.568 N3 S -","- C215.136 H230.272 Au4 Cl6.272 N12 S4 -","4","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0614","0.0321","","","0.0517","0.0565","","","","","","0.951","","","","has coordinates,has disorder","253764","2020-10-21","18:00:00",""
"7240937","8.97809","0.00014","8.97809","0.00014","6.4585","0.0003","90","","90","","90","","520.59","0.03","293","","293","","","","101","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","","1.54178","CuKα","","0.0597","0.0556","","0.0885","0.0885","0.0885","","","","","","1.1324","","","","has coordinates","258985","2020-11-06","13:19:11",""
"7240938","8.7712","0.0008","8.7712","0.0008","6.2436","0.0009","90","","90","","90","","480.34","0.09","293","","293","","","","1960000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0945","0.089","","0.2338","0.2159","0.2239","","","","","","0.9959","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240939","8.9435","0.0005","8.9435","0.0005","6.4253","0.0007","90","","90","","90","","513.94","0.07","293","","293","","","","375000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0403","0.0394","","0.0976","0.0968","0.0867","","","","","","0.9719","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240940","8.7949","0.0006","8.7949","0.0006","6.273","0.0008","90","","90","","90","","485.22","0.08","293","","293","","","","1650000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1056","0.1014","","0.2524","0.2364","0.2382","","","","","","1.0329","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240941","8.7425","0.0007","8.7425","0.0007","6.2161","0.0008","90","","90","","90","","475.1","0.08","293","","293","","","","2280000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1009","0.095","","0.2556","0.2345","0.2414","","","","","","0.986","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240942","8.8591","0.0006","8.8591","0.0006","6.3339","0.0008","90","","90","","90","","497.11","0.08","293","","293","","","","1060000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1277","0.1252","","0.3119","0.3035","0.2508","","","","","","1.0903","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240943","8.8963","0.0004","8.8963","0.0004","6.3753","0.0006","90","","90","","90","","504.57","0.06","293","","293","","","","740000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1136","0.1106","","0.2741","0.2657","0.2321","","","","","","0.9962","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240944","8.722","0.0011","8.722","0.0011","6.1933","0.0011","90","","90","","90","","471.14","0.12","293","","293","","","","2710000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0937","0.0871","","0.2254","0.208","0.2165","","","","","","1.0377","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240945","8.6076","0.0014","8.6076","0.0014","6.0602","0.0017","90","","90","","90","","449","0.16","293","","293","","","","4620000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0974","0.0861","","0.2746","0.2412","0.2746","","","","","","1.1104","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240946","8.6538","0.001","8.6538","0.001","6.122","0.0012","90","","90","","90","","458.47","0.12","293","","293","","","","3730000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1185","0.1095","","0.2961","0.2683","0.2895","","","","","","1.2444","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240947","10.3266","0.0008","10.3266","0.0008","6.4805","0.001","90","","90","","90","","691.07","0.13","293","","293","","","","250000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0919","0.0564","","0.3066","0.1675","0.1815","","","","","","0.8304","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240948","10.3078","0.0008","10.3078","0.0008","6.4712","0.001","90","","90","","90","","687.57","0.13","293","","293","","","","250000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0724","0.05","","0.2647","0.2053","0.1305","","","","","","0.9742","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240949","10.35151","0.00012","10.35151","0.00012","6.4977","0.0002","90","","90","","90","","696.25","0.02","293","","293","","","","101","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","","1.54178","CuKα","","0.0578","0.0501","","0.1428","0.1243","0.1428","","","","","","0.9642","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240950","10.1452","0.0013","10.1452","0.0013","6.3581","0.0011","90","","90","","90","","654.41","0.16","293","","293","","","","1230000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0614","0.046","","0.1972","0.1856","0.1295","","","","","","1.0129","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240951","10.0908","0.0014","10.0908","0.0014","6.3306","0.0017","90","","90","","90","","644.6","0.2","293","","293","","","","1610000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0756","0.0573","","0.231","0.2185","0.1481","","","","","","0.9901","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240952","10.056","0.002","10.056","0.002","6.32","0.003","90","","90","","90","","639.1","0.4","293","","293","","","","1920000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0847","0.0517","","0.2131","0.1301","0.1517","","","","","","0.9801","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240953","10.1964","0.0007","10.1964","0.0007","6.3876","0.0009","90","","90","","90","","664.1","0.11","293","","293","","","","920000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.046","0.0317","","0.0971","0.0836","0.0971","","","","","","1.0234","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240954","10.2482","0.0007","10.2482","0.0007","6.4309","0.0009","90","","90","","90","","675.41","0.11","293","","293","","","","580000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.078","0.0574","","0.243","0.1735","0.202","","","","","","0.9624","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240975","8.4001","0.0004","27.6987","0.0014","7.49","0.0004","90","","99.621","0.002","90","","1718.2","0.15","283","2","283","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H15 N3 -","- C23 H15 N3 -","- C92 H60 N12 -","4","1","","Liu, Yan; Li, Aisen; Ma, Zhimin; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru","Multicolored fluorescence variation of a new carbazole-based AIEE molecule by external stimuli.","Physical chemistry chemical physics : PCCP","2020","22","34","19195","19201","10.1039/d0cp02783a","","","0.71073","MoKα","","0.0851","0.05","","","0.124","0.158","","","","","","1.065","","","","has coordinates","258989","2020-11-06","13:20:14",""
"7241040","6.0757","0.0004","16.4664","0.0011","11.9301","0.0008","90","","98.44","0.002","90","","1180.62","0.14","103","2","103","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.2296","0.13","","","0.3559","0.4323","","","","","","1.141","","","","has coordinates","258988","2020-11-06","13:20:07",""
"7241041","10.3715","0.0004","10.426","0.0003","12.2917","0.0004","92.1911","0.0017","108.336","0.0017","108.655","0.0017","1181.03","0.07","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","1","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","1.54178","CuKα","","0.0555","0.0452","","","0.1261","0.1349","","","","","","1.063","","","","has coordinates","258988","2020-11-06","13:20:07",""
"7241042","31.5547","0.0016","6.137","0.0002","17.2488","0.0009","90","","119.126","0.0016","90","","2917.9","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C41 H32 O2 -","- C41 H32 O2 -","- C164 H128 O8 -","4","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.0913","0.0646","","","0.1629","0.1882","","","","","","1.031","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241043","6.0678","0.0006","16.401","0.002","11.9151","0.0011","90","","98.556","0.007","90","","1172.6","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","1","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.1203","0.0698","","","0.1546","0.1928","","","","","","1.028","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241044","31.3116","0.0019","6.1363","0.0003","17.3304","0.0011","90","","118.835","0.004","90","","2917","0.3","103","2","103","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C40 H29 Cl O2 -","- C40 H29 Cl O2 -","- C160 H116 Cl4 O8 -","4","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","1.54178","CuKα","","0.0915","0.0655","","","0.1631","0.1791","","","","","","1.077","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241108","9.8228","0.0004","15.994","0.0008","18.5143","0.0011","90","","104.008","0.002","90","","2822.2","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 Cl4 N4 O4 -","- C24 H28 Cl4 N4 O4 -","- C96 H112 Cl16 N16 O16 -","4","1","","Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric","Counterintuitive torsional barriers controlled by hydrogen bonding.","Physical chemistry chemical physics : PCCP","2020","22","36","20602","20611","10.1039/d0cp03285a","","","0.71073","MoKα","","0.0624","0.0529","","","0.1511","0.1624","","","","","","1","","","","has coordinates","258986","2020-11-06","13:19:29",""
"7241109","9.6496","0.0005","12.0424","0.0008","19.8345","0.0013","81.278","0.002","82.463","0.002","70.074","0.002","2134","0.2","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H26 O6 -","- C24 H26 O6 -","- C96 H104 O24 -","4","2","","Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric","Counterintuitive torsional barriers controlled by hydrogen bonding.","Physical chemistry chemical physics : PCCP","2020","22","36","20602","20611","10.1039/d0cp03285a","","","0.71073","MoKα","","0.0631","0.0457","","","0.1208","0.1336","","","","","","1.007","","","","has coordinates","292638","2024-06-28","09:33:37",""
"7241148","6.3536","0.0002","11.4414","0.0004","23.5584","0.0009","90","","92.688","0.003","90","","1710.67","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0828","0.0742","","","0.1977","0.2074","","","","","","1.037","","","","has coordinates","258983","2020-11-06","13:18:32",""
"7241149","6.27903","0.0001","10.62604","0.00017","25.7596","0.0004","90","","91.8497","0.0015","90","","1717.82","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0541","0.0506","","","0.1336","0.1382","","","","","","1.057","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241150","12.4558","0.0002","12.11252","0.00015","12.7411","0.0002","90","","113.325","0.002","90","","1765.16","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0856","0.0805","","","0.2187","0.2267","","","","","","1.057","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241151","8.73519","0.00009","9.35255","0.00009","21.1327","0.0002","90","","101.428","0.001","90","","1692.23","0.03","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0429","0.0411","","","0.1064","0.1088","","","","","","1.064","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241237","28.8618","0.0014","7.5904","0.0004","14.3121","0.0007","90","","104.306","0.0007","90","","3038.2","0.3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H13 N5 O5 S2 -","- C11 H13 N5 O5 S2 -","- C88 H104 N40 O40 S16 -","8","1","","Manin, Alex N.; Drozd, Ksenia V.; Surov, Artem O.; Churakov, Andrei V.; Volkova, Tatyana V.; Perlovich, German L.","Identification of a previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods.","Physical chemistry chemical physics : PCCP","2020","22","36","20867","20879","10.1039/d0cp02700f","","","0.71073","MoKα","","0.0339","0.0288","","","0.0786","0.0824","","","","","","1.043","","","","has coordinates","258987","2020-11-06","13:19:54",""
"7241296","7.5809","0.0002","19.0996","0.0002","11.1263","0.0003","90","","104.022","0.002","90","","1563","0.06","100","0.1","100","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H11 F3 N3 O -","- C20 H11 F3 N3 O -","- C80 H44 F12 N12 O4 -","4","1","","Hande, Aniket A.; Darrigan, Clovis; Bartos, Paulina; Baylère, Patrick; Pietrzak, Anna; Kaszyński, Piotr; Chrostowska, Anna","UV-photoelectron spectroscopy of stable radicals: the electronic structure of planar Blatter radicals as materials for organic electronics.","Physical chemistry chemical physics : PCCP","2020","22","41","23637","23644","10.1039/d0cp03896b","","","1.54184","CuKα","","0.0367","0.0352","","","0.102","0.1036","","","","","","1.066","","","","has coordinates","258984","2020-11-06","13:18:42",""
"7241361","10.1692","0.0003","22.6293","0.0006","20.9402","0.0006","90","","91.6312","0.0013","90","","4816.8","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H20 B F24 S8 -","- C42 H20 B F24 S8 -","- C168 H80 B4 F96 S32 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.047","0.0409","","","0.1103","0.1146","","","","","","1.077","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241362","8.1423","0.0006","13.7726","0.001","10.2776","0.0007","90","","92.209","0.003","90","","1151.68","0.14","150","2","150","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C7 H10 B11 Br6 S4 -","- C7 H10 B11 Br6 S4 -","- C14 H20 B22 Br12 S8 -","2","0.5","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0689","0.0371","","","0.0735","0.0821","","","","","","1.007","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241363","13.8745","0.0009","14.2009","0.0008","26.1484","0.0015","93.003","0.002","99.251","0.002","106.843","0.002","4840.1","0.5","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C85 H50 B2 Cl2 F48 Se8 -","- C85 H50 B2 Cl2 F48 Se8 -","- C170 H100 B4 Cl4 F96 Se16 -","2","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.1024","0.062","","","0.1623","0.1867","","","","","","1.08","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241364","10.4486","0.0003","14.0122","0.0004","15.7753","0.0004","89.036","0.001","83.401","0.001","81.206","0.001","2267.35","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H24 B F24 Se4 -","- C42 H24 B F24 Se4 -","- C84 H48 B2 F48 Se8 -","2","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0546","0.0322","","","0.0737","0.0827","","","","","","1.022","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241365","14.9617","0.0007","15.7799","0.0007","17.0816","0.0008","111.658","0.0014","101.268","0.0014","94.4328","0.0015","3626.2","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H44 B11 S8 -","- C23 H44 B11 S8 -","- C92 H176 B44 S32 -","4","2","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.0544","0.0506","","","0.1445","0.1476","","","","","","1.061","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241366","11.0183","0.0009","11.7862","0.0008","26.111","0.002","90","","92.046","0.003","90","","3388.7","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 B11 Br6 Cl2 S8 -","- C12 H16 B11 Br6 Cl2 S8 -","- C48 H64 B44 Br24 Cl8 S32 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0813","0.0385","","","0.0687","0.0794","","","","","","1.018","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241367","8.8819","0.0005","21.3136","0.001","15.0603","0.0008","90","","92.345","0.002","90","","2848.6","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H18 B11 Br6 Se4 -","- C11 H18 B11 Br6 Se4 -","- C44 H72 B44 Br24 Se16 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0524","0.0331","","","0.078","0.0851","","","","","","1.065","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241368","9.1263","0.0013","74.893","0.011","15.658","0.002","90","","104.505","0.01","90","","10361","3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C70 H146 B33 Cl2 Se12 -","- C70 H146 B33 Cl2 Se12 -","- C280 H584 B132 Cl8 Se48 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.0588","0.0512","","","0.1203","0.1241","","","","","","1.117","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241369","9.0536","0.0004","20.5662","0.0009","15.0317","0.0007","90","","96.2939","0.0017","90","","2782","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H18 B11 Br6 S4 -","- C11 H18 B11 Br6 S4 -","- C44 H72 B44 Br24 S16 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0412","0.0241","","","0.0466","0.0508","","","","","","1.025","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241370","9.0883","0.0016","9.2043","0.0015","10.2496","0.0017","83.788","0.007","76.145","0.007","85.976","0.007","826.7","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H48 B11 S4 -","- C23 H48 B11 S4 -","- C23 H48 B11 S4 -","1","0.5","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0481","0.0377","","","0.109","0.1178","","","","","","1.028","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241380","10.6059","0.0003","10.3846","0.0003","17.1139","0.0005","90","","96.948","0.001","90","","1871.05","0.09","85","2","85","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)2H]2[W6Cl14]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0235","0.0202","","","0.0411","0.0429","","","","","","1.097","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241381","10.6198","0.0008","10.3883","0.0008","17.0912","0.001","90","","97.256","0.007","90","","1870.4","0.2","140","2","140","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)2H]2[W6Cl14]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0451","0.0312","","","0.0589","0.0632","","","","","","1.013","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241382","10.892","0.004","10.536","0.003","17.354","0.006","90","","98.397","0.012","90","","1970.2","1.1","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)2H]2[W6Cl14]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0431","0.0299","","","0.0577","0.0618","","","","","","1.021","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241650","9.5873","0.0006","12.2766","0.0008","12.9471","0.0008","90","","90","","90","","1523.87","0.17","90","2","90","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C14 H17 F6 O P Ru -","- C14 H17 F6 O P Ru -","- C56 H68 F24 O4 P4 Ru4 -","4","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0145","0.0144","","","0.0364","0.0364","","","","","","1.147","","","","has coordinates","259567","2020-12-05","21:11:55",""
"7241651","9.59","0.002","22.809","0.005","9.636","0.002","90","","94.756","0.003","90","","2100.5","0.8","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H29 B11 O Ru -","- C15 H29 B11 O Ru -","- C60 H116 B44 O4 Ru4 -","4","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0852","0.0527","","","0.0963","0.1059","","","","","","1.102","","","","has coordinates,has disorder","259567","2020-12-05","21:11:56",""
"7241652","8.7042","0.001","10.1448","0.0012","12.0722","0.0014","99.046","0.001","95.893","0.001","96.477","0.001","1038.1","0.2","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H29 B11 O Ru -","- C15 H29 B11 O Ru -","- C30 H58 B22 O2 Ru2 -","2","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0203","0.0201","","","0.0532","0.0533","","","","","","1.089","","","","has coordinates","259567","2020-12-05","21:11:56",""
"7241704","6.27149","0.0001","13.8374","0.0003","14.1502","0.0002","90","","90","","90","","1227.97","0.04","170","2","170","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(S)-2-Isopropyl-1-tosylaziridine","","- C12 H17 N O2 S -","- C12 H17 N O2 S -","- C48 H68 N4 O8 S4 -","4","1","","Scholten, Kevin; Engelage, Elric; Merten, Christian","Basis set dependence of S[double bond, length as m-dash]O stretching frequencies and its consequences for IR and VCD spectra predictions.","Physical chemistry chemical physics : PCCP","2020","22","48","27979","27986","10.1039/d0cp05420h","","x-ray","1.54184","CuKα","","0.0325","0.0315","","","0.0833","0.084","","","","","","1.073","","","","has coordinates","260827","2021-01-07","07:12:42",""