# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-08T08:12:42+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 'Chemical Science') AND volume = 10 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
"1550401","13.861","0.005","15.962","0.006","17.258","0.006","69.871","0.006","75.157","0.006","81.221","0.007","3457","2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C77 H66 Cl2 N10 O12 -","- C77 H68 Cl2 N10 O12 -","- C154 H136 Cl4 N20 O24 -","2","1","","Chen, Huaiyu; Huang, Chao; Ding, Yazhou; Zhang, Qi-Long; Zhu, Bi-Xue; Ni, Xin-Long","Organic core‒shell-shaped micro/nanoparticles from twisted macrocycles in Schiff base reaction","Chemical Science","2019","10","2","490","","10.1039/C8SC03824D","","","0.71073","MoKα","","0.2728","0.0749","","","0.1296","0.1799","","","","","","0.804","","","","has coordinates","212907","2020-10-21","18:00:00",""
"1550402","7.804","0.002","11.72","0.003","13.252","0.004","90","","94.565","0.005","90","","1208.2","0.6","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 O4 -","- C15 H12 O4 -","- C60 H48 O16 -","4","1","","Chen, Huaiyu; Huang, Chao; Ding, Yazhou; Zhang, Qi-Long; Zhu, Bi-Xue; Ni, Xin-Long","Organic core–shell-shaped micro/nanoparticles from twisted macrocycles in Schiff base reaction","Chemical Science","2019","10","2","490","","10.1039/C8SC03824D","","","0.71073","MoKα","","0.0671","0.0481","","","0.1267","0.1354","","","","","","1.087","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550817","20.2607","0.0002","20.6711","0.0002","26.2425","0.0003","109.714","0.001","100.1","0.001","109.009","0.001","9266.3","0.2","99.99","0.1","99.99","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C194 H412 Ag84 O90 S42 W14 -","- C194 H412 Ag84 O90 S42 W14 -","- C194 H412 Ag84 O90 S42 W14 -","1","0.5","","Wang, Zhi; Sun, Hao-Tian; Kurmoo, Mohamedally; Liu, Qing-Yun; Zhuang, Gui-Lin; Zhao, Quan-Qin; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di","Carboxylic acid stimulated silver shell isomerism in a triple core–shell Ag <sub>84</sub> nanocluster","Chemical Science","2019","10","18","4862","4867","10.1039/C8SC05666H","","x-ray","0.71073","MoKα","","0.0637","0.0578","","","0.1548","0.1596","","","","","","1.041","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550818","21.5617","0.0011","22.2473","0.001","24.5285","0.0013","74.1307","0.0013","70.9758","0.0013","68.5642","0.0017","10193.5","0.9","100","2","100.15","","","","","","","","","6","P -1","-P 1","2","","","","- C246 H370 Ag84 O88 S42 W14 -","- C246 H370 Ag84 O88 S42 W14 -","- C246 H370 Ag84 O88 S42 W14 -","1","0.5","","Wang, Zhi; Sun, Hao-Tian; Kurmoo, Mohamedally; Liu, Qing-Yun; Zhuang, Gui-Lin; Zhao, Quan-Qin; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di","Carboxylic acid stimulated silver shell isomerism in a triple core–shell Ag <sub>84</sub> nanocluster","Chemical Science","2019","10","18","4862","4867","10.1039/C8SC05666H","","","0.68877","","","0.0975","0.0752","","","0.169","0.1919","","","","","","1.027","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550850","10.8935","0.0009","9.2955","0.0007","20.3854","0.0017","90","","98.385","0.003","90","","2042.2","0.3","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H31 B Cl2 N -","- C20 H31 B Cl2 N -","- C80 H124 B4 Cl8 N4 -","4","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0586","0.0433","","","0.1022","0.1098","","","","","","1.044","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550851","9.1887","0.0011","11.6671","0.0016","18.914","0.003","78.726","0.005","77.377","0.004","88.791","0.004","1940","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C43.5 H67 B N2 -","- C43.5 H67 B N2 -","- C87 H134 B2 N4 -","2","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0802","0.0541","","","0.1266","0.1427","","","","","","1.009","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550852","15.725","0.002","10.7595","0.0014","17.237","0.003","90","","117.084","0.006","90","","2596.6","0.7","103","2","103","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H46 B Cl N P -","- C26 H46 B Cl N P -","- C104 H184 B4 Cl4 N4 P4 -","4","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0712","0.0482","","","0.1096","0.1253","","","","","","1.018","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550853","12.5496","0.0012","16.2449","0.0016","18.6655","0.0018","90","","103.896","0.003","90","","3693.9","0.6","103","2","103","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C41 H55 B Cl N3 -","- C41 H55 B Cl N3 -","- C164 H220 B4 Cl4 N12 -","4","2","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.1154","0.0607","","","0.0933","0.108","","","","","","0.976","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550854","12.9399","0.0013","14.8972","0.0014","21.64","0.002","90","","98.624","0.003","90","","4124.3","0.7","103","2","103","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C47 H70 B Cl N2 -","- C47 H70 B Cl N2 -","- C188 H280 B4 Cl4 N8 -","4","0.5","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0746","0.044","","","0.0917","0.1051","","","","","","1.035","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550855","9.5037","0.0005","10.6623","0.0005","14.192","0.0006","109.04","0.002","92.35","0.003","116.165","0.002","1190.8","0.1","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C23 H40 B Cl N P -","- C23 H40 B Cl N P -","- C46 H80 B2 Cl2 N2 P2 -","2","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.059","0.0417","","","0.1033","0.1114","","","","","","1.062","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550856","9.1055","0.0016","10.5101","0.0019","13.919","0.003","87.33","0.004","88.935","0.004","77.336","0.005","1298.2","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C27 H43 B Cl N3 -","- C27 H43 B Cl N3 -","- C54 H86 B2 Cl2 N6 -","2","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0814","0.052","","","0.117","0.1337","","","","","","1.024","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550857","11.7584","0.0009","20.9712","0.0015","19.9511","0.0014","90","","90.364","0.004","90","","4919.6","0.6","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C53 H79 B Li N3 O3 -","- C53 H79 B Li N3 O3 -","- C212 H316 B4 Li4 N12 O12 -","4","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.1482","0.0701","","","0.1441","0.1695","","","","","","1.024","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550858","22.7921","0.0016","17.8985","0.0011","14.2655","0.0011","90","","105.321","0.002","90","","5612.7","0.7","103","2","103","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C21 H34 B Cl2 K N S0.5 -","- C21 H34 B Cl2 K N S0.5 -","- C168 H272 B8 Cl16 K8 N8 S4 -","8","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0679","0.0473","","","0.1177","0.1285","","","","","","1.032","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550859","10.8472","0.001","11.1775","0.001","18.8985","0.0016","79.591","0.004","76.738","0.004","71.31","0.004","2098.3","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H57 B Cl N3 -","- C41 H57 B Cl N3 -","- C82 H114 B2 Cl2 N6 -","2","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0936","0.0561","","","0.1377","0.1566","","","","","","1.034","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550860","16.2908","0.0006","8.818","0.0002","16.4186","0.0006","90","","118.727","0.001","90","","2068.28","0.12","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H31 B Cl3 N -","- C20 H31 B Cl3 N -","- C80 H124 B4 Cl12 N4 -","4","1","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.0354","0.0282","","","0.0642","0.0676","","","","","","1.038","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550861","27.0965","0.0009","11.3646","0.0004","37.7243","0.0013","90","","90.738","0.002","90","","11615.9","0.7","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C53 H87 B Li N3 O6 -","- C53 H87 B Li N3 O6 -","- C424 H696 B8 Li8 N24 O48 -","8","2","","Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger","Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes","Chemical Science","2019","10","19","5095","5103","10.1039/C9SC01039D","","","0.71073","MoKα","","0.1018","0.0692","","","0.169","0.1913","","","","","","1.022","","","","has coordinates,has disorder","282777","2023-04-20","11:56:51",""
"1550872","9.37","0.0019","31.24","0.006","15.94","0.003","90","","91.6","0.03","90","","4664.1","1.6","110","","110","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H29 N2 P -","- C28 H29 N2 P -","- C224 H232 N16 P8 -","8","4","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.0591","0.04","","","0.0702","0.075","","","","","","0.76","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550873","12.359","0.003","13.352","0.003","30.833","0.006","90","","90","","90","","5088","2","150","","150","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C56 H56 N4 P2 Rb2 -","- C56 H56 N4 P2 Rb2 -","- C224 H224 N16 P8 Rb8 -","4","1","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.0439","0.0306","","","0.0573","0.0604","","","","","","1.021","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550874","11.854","0.002","18.092","0.004","12.986","0.003","90","","116.13","0.03","90","","2500.4","1.1","210","","210","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C56 H56 N4 Na2 P2 -","- C56 H56 N4 Na2 P2 -","- C112 H112 N8 Na4 P4 -","2","1","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.1177","0.0576","","","0.0587","0.0696","","","","","","0.83","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550875","12.481","0.003","13.11","0.003","30.547","0.006","90","","90","","90","","4998.3","1.9","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C56 H56 K2 N4 P2 -","- C56 H56 K2 N4 P2 -","- C224 H224 K8 N16 P8 -","4","1","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.0332","0.0305","","","0.0789","0.0802","","","","","","1.044","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550876","12.7","0.003","12.756","0.003","43.4","0.009","81.58","0.03","88.39","0.03","60.36","0.03","6037","3","150","","150","","","","","","","","","5","P 1","P 1","1","","","","- C56 H56 Li2 N4 P2 -","- C56 H56 Li2 N4 P2 -","- C280 H280 Li10 N20 P10 -","5","5","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.0594","0.037","","","0.0759","0.0817","","","","","","0.962","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1550877","13.693","0.003","17.008","0.003","32.906","0.007","90","","90","","90","","7663","3","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C84 H84 Cs3 N6 P3 -","- C84 H84 Cs3 N6 P3 -","- C336 H336 Cs12 N24 P12 -","4","1","","Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.","Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence","Chemical Science","2019","10","18","4742","4749","10.1039/C9SC00629J","","","0.71073","MoKα","","0.045","0.0413","","","0.1105","0.113","","","","","","1.039","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1551204","12.391","0.014","23.18","0.02","29.92","0.03","90","","90.96","0.03","90","","8593","15","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C52 H142 N7 Na O7 Si12 Th2 -","- C52 H142 N7 Na O7 Si12 Th2 -","- C208 H568 N28 Na4 O28 Si48 Th8 -","4","1","","Staun, Selena L.; Sergentu, Dumitru-Claudiu; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.","Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium nitride","Chemical Science","2019","10","26","6431","6436","10.1039/C9SC01960J","","","0.71073","MoKα","","0.232","0.119","","","0.1927","0.2259","","","","","","1.085","","","","has coordinates","282777","2023-04-20","11:56:51",""
"1551205","11.893","0.003","14.617","0.004","14.62","0.004","74.546","0.015","71.051","0.015","71.238","0.014","2238.5","1.1","110","2","110","2","","","","","","","","7","P -1","-P 1","2","","","","- C56 H148 K N7 O8 Si12 Th2 -","- C56 H148 K N7 O8 Si12 Th2 -","- C56 H148 K N7 O8 Si12 Th2 -","1","0.5","","Staun, Selena L.; Sergentu, Dumitru-Claudiu; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.","Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium nitride","Chemical Science","2019","10","26","6431","6436","10.1039/C9SC01960J","","","0.71073","MoKα","","0.1177","0.0804","","","0.1803","0.195","","","","","","1.142","","","","has coordinates,has disorder","282777","2023-04-20","11:56:52",""
"1551206","18.497","0.006","18.497","0.006","16.973","0.004","90","","90","","120","","5029","3","100","2","100","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C18 H56 N4 Si6 Th -","- C18 H9 N4.0002 Si6 Th -","- C108 H54 N24.0012 Si36 Th6 -","6","0.166667","","Staun, Selena L.; Sergentu, Dumitru-Claudiu; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.","Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium nitride","Chemical Science","2019","10","26","6431","6436","10.1039/C9SC01960J","","","0.71073","MoKα","","0.101","0.0714","","","0.1843","0.1935","","","","","","1.406","","","","has coordinates,has disorder","282777","2023-04-20","11:56:52",""
"1554592","7.1336","0.0012","7.3556","0.0013","13.246","0.002","90","","102.455","0.004","90","","678.7","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","Agnestin B","","","- C15 H14 O7 -","- C15 H14 O7 -","- C30 H28 O14 -","2","1","","Szwalbe, Agnieszka J.; Williams, Katherine; Song, Zhongshu; de Mattos-Shipley, Kate; Vincent, Jason L.; Bailey, Andrew M.; Willis, Christine L.; Cox, Russell J.; Simpson, Thomas J.","Characterisation of the biosynthetic pathway to agnestins A and B reveals the reductive route to chrysophanol in fungi.","Chemical science","2019","10","1","233","238","10.1039/c8sc03778g","","","1.54178","CuKα","","0.0493","0.0491","","","0.1336","0.1338","","","","","","1.094","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554593","7.4082","0.0014","7.9771","0.0015","43.956","0.008","90","","90","","90","","2597.6","0.8","173.15","","173.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H13 O6.5 -","- C15 H13 O6.5 -","- C120 H104 O52 -","8","2","","Szwalbe, Agnieszka J.; Williams, Katherine; Song, Zhongshu; de Mattos-Shipley, Kate; Vincent, Jason L.; Bailey, Andrew M.; Willis, Christine L.; Cox, Russell J.; Simpson, Thomas J.","Characterisation of the biosynthetic pathway to agnestins A and B reveals the reductive route to chrysophanol in fungi.","Chemical science","2019","10","1","233","238","10.1039/c8sc03778g","","","1.54178","CuKα","","0.0288","0.0287","","","0.0773","0.0775","","","","","","1.069","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554594","34.3297","0.0007","34.3297","0.0007","34.3297","0.0007","90","","90","","90","","40458.5","1.4","180","2","180","2","","","","","","","","7","F -4 3 c","F -4a 2 3","219","","","","- C152 H144 Cd4 F24 N28 O24 S8 -","- C144 H144 Cd4 N28 -","- C1152 H1152 Cd32 N224 -","8","0.0833333","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","1.54178","CuKα","","0.0445","0.04","","","0.1062","0.1103","","","","","","1.043","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554595","34.257","0.007","18.552","0.004","54.149","0.011","90","","97.09","0.03","90","","34150","12","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C160.5 H126.25 B3 F27 N29.25 Ni4 O15.25 S5 -","- C160.5 H126.25 B3 F27 N29.25 Ni4 O15.25 S5 -","- C1284 H1010 B24 F216 N234 Ni32 O122 S40 -","8","1","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","0.6889","Synchrotron","","0.107","0.0817","","","0.2556","0.2765","","","","","","1.075","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554596","14.93","0.002","14.93","0.002","68.868","0.014","90","","90","","120","","13294","4","100","2","100","2","","","","","","","","9","R -3 :H","-R 3","148","","","","- C78.83 H76.5 F17.5 K0.83 N15.5 O11.5 S3.83 Sb Zn2 -","- C78.147 H76.5 F16.1913 K0.842 N15.5 O9.441 S3.147 Sb0.9608 Zn2 -","- C468.882 H459 F97.1478 K5.052 N93 O56.646 S18.882 Sb5.7648 Zn12 -","6","0.333333","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","0.6889","Synchrotron","","0.0566","0.0516","","","0.16","0.1639","","","","","","1.132","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554597","26.441","0.003","26.441","0.003","26.441","0.003","90","","90","","90","","18486","4","100","2","100","2","","","","","","","","8","P 21 3","P 2ac 2ab 3","198","","","","- C153 H132 Cd4 F69 N32 O3 S Sb7 -","- C153 H132 Cd4 F68.9991 N32 O2.9997 S0.9999 Sb6.9999 -","- C612 H527.999 Cd16 F275.996 N128 O11.9988 S3.9996 Sb27.9996 -","4","0.333333","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","0.6889","Synchrotron","","0.0702","0.0654","","","0.1921","0.1983","","","","","","1.024","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554598","34.21","0.005","34.21","0.005","27.215","0.005","90","","90","","90","","31850","9","100","2","100","2","","","","","","","","8","P 4/n :2","-P 4a","85","","","","- C531.5 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6 -","- C524.876 H388.726 F28.2 N82.25 Ni8 O33.45 S9.4 Zn6 -","- C1049.75 H777.452 F56.4 N164.5 Ni16 O66.9 S18.8 Zn12 -","2","0.25","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","0.6889","Synchrotron","","0.1394","0.121","","","0.3372","0.3532","","","","","","1.053","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554599","32.3977","0.0013","31.639","0.0013","22.0583","0.0009","90","","123.314","0.002","90","","18894.9","1.4","180","2","180","2","","","","","","","","8","C 1 2 1","C 2y","5","","","","- C70.5 H64.5 F19.5 N15.5 O4.5 S1.5 Sb2.5 Zn2 -","- C69.865 H63 F17.625 N15.495 O2.625 S0.875 Sb2.5 Zn2 -","- C558.92 H504 F141 N123.96 O21 S7 Sb20 Zn16 -","8","2","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","1.54178","CuKα","","0.0992","0.0751","","","0.1957","0.2177","","","","","","1.036","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554600","34.3","0.005","34.3","0.005","27.428","0.006","90","","90","","90","","32269","10","100","2","100","2","","","","","","","","8","P 4/n :2","-P 4a","85","","","","- C543 H406 Co8 F48 N83.5 O53.75 S16 Zn6 -","- C538.8 H401.5 Co8 F35.4 N83.5 O41.15 S11.8 Zn6 -","- C1077.6 H803 Co16 F70.8 N167 O82.3 S23.6 Zn12 -","2","0.25","","Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.","Waterproof architectures through subcomponent self-assembly.","Chemical science","2019","10","7","2006","2018","10.1039/c8sc05085f","","","0.6889","Synchrotron","","0.1197","0.1019","","","0.3039","0.3215","","","","","","1.078","","","","has coordinates,has disorder","237408","2020-10-21","18:00:00",""
"1554601","17.4073","0.0007","15.531","0.0004","33.3439","0.0015","90","","114.157","0.005","90","","8225.2","0.6","170","2","170","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C65 H73 Ca I N11 O4 U -","- C65 H73 Ca I N11 O4 U -","- C260 H292 Ca4 I4 N44 O16 U4 -","4","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","0.71073","MoKα","","0.1315","0.1207","","","0.2758","0.2816","","","","","","0.87","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554602","13.6821","0.0002","21.8875","0.0003","24.244","0.0003","90","","90","","90","","7260.28","0.17","170","2","170.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C77 H77 N15 O2 Rb U -","- C77 H77 N15 O2 Rb U -","- C308 H308 N60 O8 Rb4 U4 -","4","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","x-ray","0.71073","MoKα","","0.0281","0.0247","","","0.0527","0.0538","","","","","","1.051","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554603","13.273","0.0001","16.4368","0.0001","27.8646","0.0002","90","","90","","90","","6079.1","0.07","120","2","120","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C62 H62 I N12 O2 U Zn -","- C62 H62 I N12 O2 U Zn -","- C248 H248 I4 N48 O8 U4 Zn4 -","4","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","1.54184","CuKα","","0.0216","0.0202","","","0.0468","0.0473","","","","","","0.9","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554604","20.517","0.005","21.431","0.005","19.018","0.005","90","0.005","117.115","0.005","90","0.005","7443","3","120","2","120","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C87 H87 Cl N9 O2 Ti U -","- C87 H87 Cl N9 O2 Ti U -","- C348 H348 Cl4 N36 O8 Ti4 U4 -","4","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","x-ray","0.71073","MoKα","","0.0506","0.0355","","","0.074","0.08","","","","","","0.918","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554605","47.424","0.005","14.484","0.005","30.602","0.005","90","0.005","127.576","0.005","90","0.005","16659","7","170","2","170","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C86.48 H86.48 Cl3 Mg N15 O2 U Zr -","- C86.48 H86.48 Cl3 Mg N15 O2 U Zr -","- C691.84 H691.84 Cl24 Mg8 N120 O16 U8 Zr8 -","8","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","0.71073","MoKα","","0.1889","0.0965","","","0.166","0.2032","","","","","","1.014","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554606","28.7327","0.0005","22.93","0.0003","24.8036","0.0003","90","","102.077","0.0013","90","","15979.9","0.4","120","2","120","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C57 H57 Cl N11 O2 U Zn -","- C57 H57 Cl N11 O2 U Zn -","- C456 H456 Cl8 N88 O16 U8 Zn8 -","8","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","1.54184","CuKα","","0.1055","0.0983","","","0.2329","0.2365","","","","","","1.142","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554607","20.2769","0.0012","21.7767","0.001","18.5794","0.0011","90","","115.829","0.007","90","","7384.4","0.8","170","2","170","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C82 H86 Cl N12 O3 U Zr -","- C82 H86 Cl N12 O3 U Zr -","- C328 H344 Cl4 N48 O12 U4 Zr4 -","4","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","0.71073","MoKα","","0.0992","0.0717","","","0.1606","0.1783","","","","","","1.089","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1554608","24.852","0.005","23.01","0.005","28.754","0.005","90","0.005","102.183","0.005","90","0.005","16073","6","120","2","120","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C87 H87 Cl Mg N17 O2 U -","- C87.5 H87.5 Cl Mg N16.5 O2 U -","- C700 H700 Cl8 Mg8 N132 O16 U8 -","8","1","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","","1.5418","CuKα","","0.0365","0.0295","","","0.0698","0.0735","","","","","","0.922","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554609","27.7671","0.0004","27.7671","0.0004","35.7644","0.0005","90","","90","","120","","23880.5","0.6","120","0.1","120","0.1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C312 H312 Cs6 N60 O12 U6 -","- C312 H312 Cs6 N60 O12 U6 -","- C936 H936 Cs18 N180 O36 U18 -","3","0.166667","","Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.","Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study","Chemical Science","2019","10","42","9740","","10.1039/C8SC05717F","","x-ray","1.54184","CuKα","","0.0808","0.0658","","","0.1669","0.1764","","","","","","1.027","","","","has coordinates","237415","2020-10-21","18:00:00",""
"1555232","9.5181","0.0002","11.3448","0.0002","18.2344","0.0004","90","","105.143","0.002","90","","1900.6","0.07","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C19 H21 Br Cl N O2 -","- C19 H21 Br Cl N O2 -","- C76 H84 Br4 Cl4 N4 O8 -","4","2","","Monasterolo, Claudio; Müller-Bunz, Helge; Gilheany, Declan G.","Very short highly enantioselective Grignard synthesis of 2,2-disubstituted tetrahydrofurans and tetrahydropyrans.","Chemical science","2019","10","26","6531","6538","10.1039/c9sc00978g","","","1.54184","CuKα","","0.0389","0.0377","","","0.0965","0.0983","","","","","","1.016","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555234","14.228","0.005","15.407","0.006","16.166","0.006","86.526","0.004","65.199","0.004","85.672","0.004","3206","2","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C31 H30 F3 Ir N6 -","- C31 H30 F3 Ir N6 -","- C124 H120 F12 Ir4 N24 -","4","2","","Na, Hanah; Cañada, Louise M; Wen, Zhili; I-Chia Wu, Judy; Teets, Thomas S.","Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence.","Chemical science","2019","10","25","6254","6260","10.1039/c9sc01386e","","","0.71073","MoKα","","0.1509","0.0977","","","0.2345","0.3004","","","","","","1.045","","","","has coordinates","238414","2020-10-21","18:00:00",""
"1555235","27.27","0.008","20.718","0.006","14.832","0.004","90","","116.007","0.003","90","","7531","4","123","2","123","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C39 H34 F3 Ir N6 -","- C39 H34 F3 Ir N6 -","- C312 H272 F24 Ir8 N48 -","8","1","","Na, Hanah; Cañada, Louise M; Wen, Zhili; I-Chia Wu, Judy; Teets, Thomas S.","Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence.","Chemical science","2019","10","25","6254","6260","10.1039/c9sc01386e","","","0.71073","MoKα","","0.1318","0.0882","","","0.1765","0.2105","","","","","","1.078","","","","has coordinates,has disorder","238414","2020-10-21","18:00:00",""
"1555238","12.3523","0.0003","12.3523","0.0003","19.4557","0.001","90","","90","","90","","2968.54","0.18","100","2","100","2","","","","","","","","5","P 42/n :2","-P 4bc","86","","","","- C26 H54 N2 O2 Zn2 -","- C26 H54 N2 O2 Zn2 -","- C104 H216 N8 O8 Zn8 -","4","0.5","","Budny-Godlewski, Krzysztof; Justyniak, Iwona; Leszczyński, Michał K; Lewiński, Janusz","Mechanochemical and slow-chemistry radical transformations: a case of diorganozinc compounds and TEMPO.","Chemical science","2019","10","30","7149","7155","10.1039/c9sc01396b","","","0.71073","MoKα","","0.1062","0.0591","","","0.1568","0.2114","","","","","","0.998","","","","has coordinates,has disorder","238417","2020-10-21","18:00:00",""
"1555239","9.4169","0.0003","30.0759","0.0006","10.6586","0.0003","90","","106.582","0.003","90","","2893.2","0.14","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H46 N2 O2 Zn2 -","- C30 H46 N2 O2 Zn2 -","- C120 H184 N8 O8 Zn8 -","4","1","","Budny-Godlewski, Krzysztof; Justyniak, Iwona; Leszczyński, Michał K; Lewiński, Janusz","Mechanochemical and slow-chemistry radical transformations: a case of diorganozinc compounds and TEMPO.","Chemical science","2019","10","30","7149","7155","10.1039/c9sc01396b","","","0.71073","MoKα","","0.0662","0.053","","","0.1196","0.1282","","","","","","1.047","","","","has coordinates","238417","2020-10-21","18:00:00",""
"1555240","10.525","0.0004","22.503","0.0007","12.296","0.0004","90","","95.834","0.001","90","","2897.15","0.17","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H46 N2 O2 Zn -","- C30 H46 N2 O2 Zn -","- C120 H184 N8 O8 Zn4 -","4","1","","Budny-Godlewski, Krzysztof; Justyniak, Iwona; Leszczyński, Michał K; Lewiński, Janusz","Mechanochemical and slow-chemistry radical transformations: a case of diorganozinc compounds and TEMPO.","Chemical science","2019","10","30","7149","7155","10.1039/c9sc01396b","","","0.71073","MoKα","","0.0575","0.0443","","","0.097","0.105","","","","","","1.074","","","","has coordinates","238417","2020-10-21","18:00:00",""
"1555245","20.4519","0.001","8.3981","0.0004","29.0733","0.0012","90","","133.17","0.002","90","","3641.9","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 Cl O3 -","- C21 H19 Cl O3 -","- C168 H152 Cl8 O24 -","8","2","","Yu, Zhunzhun; Li, Yongfeng; Zhang, Peichao; Liu, Lu; Zhang, Junliang","Ligand and counteranion enabled regiodivergent C-H bond functionalization of naphthols with α-aryl-α-diazoesters.","Chemical science","2019","10","26","6553","6559","10.1039/c9sc01657k","","","0.71073","MoKα","","0.0813","0.0497","","","0.1227","0.1453","","","","","","1.018","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555246","9.2815","0.0013","26.184","0.004","8.2635","0.0013","90","","114.173","0.005","90","","1832.2","0.5","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 Br O3 -","- C21 H19 Br O3 -","- C84 H76 Br4 O12 -","4","1","","Yu, Zhunzhun; Li, Yongfeng; Zhang, Peichao; Liu, Lu; Zhang, Junliang","Ligand and counteranion enabled regiodivergent C-H bond functionalization of naphthols with α-aryl-α-diazoesters.","Chemical science","2019","10","26","6553","6559","10.1039/c9sc01657k","","","0.71073","MoKα","","0.1079","0.087","","","0.2372","0.2576","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555247","8.0324","0.0007","10.4173","0.0009","21.4761","0.0018","90","","98.076","0.003","90","","1779.2","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C21 H19 F O3 -","- C21 H19 F O3 -","- C84 H76 F4 O12 -","4","1","","Yu, Zhunzhun; Li, Yongfeng; Zhang, Peichao; Liu, Lu; Zhang, Junliang","Ligand and counteranion enabled regiodivergent C-H bond functionalization of naphthols with α-aryl-α-diazoesters.","Chemical science","2019","10","26","6553","6559","10.1039/c9sc01657k","","","0.71073","MoKα","","0.0718","0.0426","","","0.1036","0.1165","","","","","","1.026","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555248","11.0083","0.0011","17.6321","0.0017","6.9894","0.0007","90","","98.387","0.003","90","","1342.1","0.2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H12 O2 -","- C18 H12 O2 -","- C72 H48 O8 -","4","1","","Yu, Zhunzhun; Li, Yongfeng; Zhang, Peichao; Liu, Lu; Zhang, Junliang","Ligand and counteranion enabled regiodivergent C-H bond functionalization of naphthols with α-aryl-α-diazoesters.","Chemical science","2019","10","26","6553","6559","10.1039/c9sc01657k","","","0.71073","MoKα","","0.0571","0.0356","","","0.081","0.0925","","","","","","1.036","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555250","8.2948","0.0003","9.5359","0.0003","10.0158","0.0003","75.291","0.002","74.899","0.002","86.594","0.002","739.79","0.04","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C19 H18 O2 -","- C19 H18 O2 -","- C38 H36 O4 -","2","1","","Lu, Qingquan; Mondal, Shobhan; Cembellín, Sara; Greßies, Steffen; Glorius, Frank","Site-selective C-H activation and regiospecific annulation using propargylic carbonates.","Chemical science","2019","10","26","6560","6564","10.1039/c9sc01703h","","","1.54178","CuKα","","0.0536","0.0412","","","0.1027","0.1113","","","","","","1.065","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555252","9.6119","0.0005","16.0078","0.0007","12.0749","0.0007","90","","94.068","0.006","90","","1853.23","0.17","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H15 Co0.5 O3 -","- C17 H15 Co0.5 O3 -","- C68 H60 Co2 O12 -","4","1","","Bhunia, Mrinal; Sahoo, Sumeet Ranjan; Shaw, Bikash Kumar; Vaidya, Shefali; Pariyar, Anand; Vijaykumar, Gonela; Adhikari, Debashis; Mandal, Swadhin K.","Storing redox equivalent in the phenalenyl backbone towards catalytic multi-electron reduction.","Chemical science","2019","10","31","7433","7441","10.1039/c9sc02057h","","x-ray","1.54184","CuKα","","0.0608","0.0489","","","0.1398","0.149","","","","","","0.9725","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555253","7.379","0.0005","14.8543","0.001","16.8845","0.001","90","","90","","90","","1850.7","0.2","99.99","0.1","99.99","0.1","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C13 H8.64 O2 -","- C13 H8.646 O2 -","- C104 H69.168 O16 -","8","1","","Bhunia, Mrinal; Sahoo, Sumeet Ranjan; Shaw, Bikash Kumar; Vaidya, Shefali; Pariyar, Anand; Vijaykumar, Gonela; Adhikari, Debashis; Mandal, Swadhin K.","Storing redox equivalent in the phenalenyl backbone towards catalytic multi-electron reduction.","Chemical science","2019","10","31","7433","7441","10.1039/c9sc02057h","","x-ray","0.71073","MoKα","","0.0526","0.043","","","0.104","0.111","","","","","","1.054","","","","has coordinates,has disorder","238426","2020-10-21","18:00:00",""
"1555255","7.243","0.0017","12.882","0.002","23.908","0.006","90","","90","","90","","2230.7","0.8","250","2","250","","","","","","","","","7","C m c e","-C 2ac 2","64","","","","- C12 H14 B2 F8 Fe N6 O2 -","- C12 H14 B2 F8 Fe N6 O2 -","- C48 H56 B8 F32 Fe4 N24 O8 -","4","0.25","","Resines-Urien, Esther; Burzurí, Enrique; Fernandez-Bartolome, Estefania; García García-Tuñón, Miguel Ángel; de la Presa, Patricia; Poloni, Roberta; Teat, Simon J.; Costa, Jose Sanchez","A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout.","Chemical science","2019","10","27","6612","6616","10.1039/c9sc02522g","","","0.71073","MoKα","","0.1058","0.0897","","","0.252","0.2711","","","","","","1.056","","","","has coordinates","238428","2020-10-21","18:00:00",""
"1555259","11.4074","0.0005","11.4074","0.0005","11.4074","0.0005","90","","90","","90","","1484.43","0.11","200","","200","","","","","","","","","3","P n -3 :2","-P 2ab 2bc 3","201","","","","- C14 H20 O16.75 -","- C14 H19.9992 O16.7492 -","- C28 H39.9984 O33.4984 -","2","0.0833333","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0928","0.0859","","","0.2151","0.2255","","","","","","1.196","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555260","16.4008","0.0015","16.4008","0.0015","22.397","0.002","90","","90","","90","","6024.5","0.9","100","","100","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- C15 H18 O8.25 -","- C15 H18 O8.25 -","- C240 H288 O132 -","16","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0686","0.0549","","","0.1517","0.1635","","","","","","1.053","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555261","16.238","0.0002","16.238","0.0002","22.3825","0.0003","90","","90","","90","","5901.65","0.13","100.01","0.1","100","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- C60 H72 O24 -","- C60 H72 O24 -","- C240 H288 O96 -","4","0.25","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0639","0.0511","","","0.1334","0.1421","","","","","","1.064","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555262","7.3713","0.0011","22.951","0.004","23.585","0.004","90","","90","","90","","3990.1","1.1","200","","200","","","","","","","","","3","F d d d :2","-F 2uv 2vw","70","","","","- C20 H28.9 O8 -","- C14 O8 -","- C112 O64 -","8","0.25","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.1034","0.0634","","","0.183","0.2143","","","","","","1.039","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555263","3.596","0.0009","8.934","0.002","17.937","0.004","77.839","0.007","86.729","0.007","88.967","0.007","562.4","0.2","100","","100","","","","","","","","","3","P -1","-P 1","2","","","","- C9 H10.5 O8.25 -","- C9 H8 O8.25 -","- C18 H16 O16.5 -","2","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.147","0.0676","","","0.1598","0.1898","","","","","","0.916","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555264","16.429","0.003","16.429","0.003","7.358","0.0012","90","","90","","90","","1986","0.6","200","","200","","","","","","","","","3","I 41/a m d :2","-I 4bd 2","141","","","","- C20.02 H28.86 O8 -","- C20.032 H16 O8 -","- C80.128 H64 O32 -","4","0.125","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0842","0.065","","","0.185","0.1993","","","","","","1.135","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555265","27.254","0.003","16.726","0.0016","6.7365","0.0006","90","","100.207","0.003","90","","3022.2","0.5","100","","100","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C15 H16 O7 -","- C15 H15.5 O7 -","- C120 H124 O56 -","8","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0943","0.0731","","","0.225","0.2492","","","","","","1.065","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555266","26.075","0.002","16.4837","0.0012","3.6749","0.0003","90","","95.076","0.002","90","","1573.3","0.2","200","","200","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C9 H6 O6 -","- C9 H6 O6 -","- C36 H24 O24 -","4","0.5","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0547","0.0406","","","0.1101","0.1206","","","","","","1.042","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555267","26.24","0.005","16.529","0.003","3.7452","0.0007","90","","96.283","0.006","90","","1614.6","0.5","350","","350","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C9 H6 O6 -","- C9 H6 O6 -","- C36 H24 O24 -","4","0.5","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0622","0.0423","","","0.119","0.1342","","","","","","1.02","","","","has coordinates","238432","2020-10-21","18:00:00",""
"1555268","25.869","0.004","16.419","0.003","3.606","0.0006","90","","93.617","0.004","90","","1528.6","0.4","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C9 H6 O13.5 -","- C9 H6 O13.5 -","- C36 H24 O54 -","4","0.5","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0727","0.0688","","","0.1992","0.2049","","","","","","1.07","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555269","9.1671","0.0017","9.4589","0.0018","9.6179","0.0017","93.22","0.005","116.28","0.005","118.728","0.005","616.2","0.2","100","","100","","","","","","","","","3","P -1","-P 1","2","","","","- C12 H14 O7 -","- C12 H14 O7 -","- C24 H28 O14 -","2","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0759","0.0486","","","0.1107","0.1203","","","","","","0.912","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555270","10.5024","0.00006","15.8859","0.00007","16.6093","0.00007","113.726","0.0004","98.448","0.0004","106.802","0.0004","2316.46","0.02","200","","200","","","","","","","","","3","P -1","-P 1","2","","","","- C51 H38 O20 -","- C51 H38 O20 -","- C102 H76 O40 -","2","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.6889","","","0.0559","0.0429","","","0.1345","0.1429","","","","","","1.1","","","","has coordinates","301780","2025-08-18","21:43:32",""
"1555271","25.768","0.004","16.425","0.002","3.6006","0.0005","90","","93.333","0.004","90","","1521.3","0.4","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C9 H16.75 O11.38 -","- C9 H6 O11.375 -","- C36 H24 O45.5 -","4","0.5","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.1014","0.0887","","","0.2374","0.2458","","","","","","1.785","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555272","16.523","0.0016","16.523","0.0016","19.4","0.002","90","","90","","120","","4586.8","0.8","100","","100","","","","","","","","","3","P 32 2 1","P 32 2""","154","","","","- C18 H12 O20 -","- C18 H12 O20 -","- C108 H72 O120 -","6","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.1344","0.0777","","","0.1893","0.2266","","","","","","0.981","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555273","11.4331","0.0008","11.4331","0.0008","11.4312","0.0008","90","","90","","90","","1494.24","0.18","200","","200","","","","","","","","","3","P 42/n n m :2","-P 4ac 2bc","134","","","","- C14 H20 O25.5 -","- C14 H19.9996 O25.4992 -","- C28 H39.9992 O50.9984 -","2","0.125","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.086","0.076","","","0.1852","0.2009","","","","","","1.142","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555274","16.5141","0.0006","16.5141","0.0006","9.7096","0.0004","90","","90","","120","","2293.2","0.15","100","","100","","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- C9 H10 O8 -","- C9 H6 O8 -","- C54 H36 O48 -","6","1","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.074","0.0638","","","0.2062","0.2217","","","","","","1.062","","","","has coordinates,has disorder","238432","2020-10-21","18:00:00",""
"1555275","19.0126","0.0017","9.6004","0.0008","27.383","0.002","90","","90.563","0.002","90","","4997.9","0.7","100","","100","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H14 O7 -","- C12 H14 O7 -","- C192 H224 O112 -","16","2","","Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.","Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights","Chemical Science","2019","10","43","9988","","10.1039/C9SC02832C","","x-ray","0.71073","MoKα","","0.0687","0.0564","","","0.1501","0.1624","","","","","","1.036","","","","has coordinates,has disorder","279649","2022-11-30","18:17:27",""
"1555282","15.092","0.0012","15.092","0.0012","98.494","0.007","90","","90","","90","","22434","3","173","2","173.15","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","","","- C57 H28 O16 Zr3 -","- C63 O16 Zr3 -","- C504 O128 Zr24 -","8","0.25","","Zhang, Yingmu; Pang, Jiandong; Li, Jialuo; Yang, Xinyu; Feng, Mingbao; Cai, Peiyu; Zhou, Hong-Cai","Visible-light harvesting pyrene-based MOFs as efficient ROS generators","Chemical Science","2019","10","36","8455","","10.1039/C9SC03080H","","","1.54184","CuKα","","0.1655","0.1121","","","0.319","0.3561","","","","","","1.056","","","","has coordinates","238434","2020-10-21","18:00:00",""
"1555285","10.994","0.006","13.807","0.007","23.317","0.01","90","","97.29","0.03","90","","3511","3","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H39 Mo N P2 -","- C37 H39 Mo N P2 -","- C148 H156 Mo4 N4 P8 -","4","1","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0422","0.031","","","0.065","0.0683","","","","","","1.03","","","","has coordinates","238437","2020-10-21","18:00:00",""
"1555286","13.5747","0.0004","14.527","0.0004","15.6334","0.0005","90","","103.04","0.002","90","","3003.4","0.16","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C37 H39 N P2 W -","- C37 H39 N P2 W -","- C148 H156 N4 P8 W4 -","4","1","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0467","0.0301","","","0.0579","0.0642","","","","","","1.047","","","","has coordinates","238437","2020-10-21","18:00:00",""
"1555287","11.1529","0.001","12.0142","0.0012","14.645","0.0015","100.12","0.004","101.056","0.004","90.987","0.004","1893.3","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C43 H47 Mo N O4 P2 -","- C43 H47 Mo N O4 P2 -","- C86 H94 Mo2 N2 O8 P4 -","2","1","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0472","0.0399","","","0.1047","0.1098","","","","","","1.044","","","","has coordinates,has disorder","238437","2020-10-21","18:00:00",""
"1555288","35.714","0.003","16.098","0.0013","15.0574","0.0012","90","","111.571","0.002","90","","8050.6","1.1","100","","100","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C38 H39 Cl4 N O2 P2 W -","- C38 H39 Cl4 N O2 P2 W -","- C304 H312 Cl32 N8 O16 P16 W8 -","8","1","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0804","0.0677","","","0.1481","0.156","","","","","","1.192","","","","has coordinates","238437","2020-10-21","18:00:00",""
"1555289","13.1562","0.0007","14.2402","0.0007","21.7973","0.0012","74.258","0.002","74.58","0.002","65.252","0.002","3514.9","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C43 H43 Mo N O2 P2 -","- C43 H43 Mo N O2 P2 -","- C172 H172 Mo4 N4 O8 P8 -","4","2","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0595","0.0431","","","0.105","0.116","","","","","","1.055","","","","has coordinates","238437","2020-10-21","18:00:00",""
"1555290","11.1247","0.0005","11.9967","0.0006","14.6407","0.0007","100.37","0.002","100.905","0.002","90.773","0.002","1885.03","0.16","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C43 H47 N O4 P2 W -","- C43 H47 N O4 P2 W -","- C86 H94 N2 O8 P4 W2 -","2","1","","Álvarez, María; Galindo, Agustín; Pérez, Pedro J.; Carmona, Ernesto","Molybdenum and tungsten complexes with carbon dioxide and ethylene ligands","Chemical Science","2019","10","37","8541","","10.1039/C9SC03225H","","x-ray","0.71073","MoKα","","0.0275","0.0238","","","0.0557","0.0577","","","","","","1.093","","","","has coordinates,has disorder","238437","2020-10-21","18:00:00",""
"1555292","9.501","0.003","16.731","0.005","9.633","0.002","90","","99.37","0.03","90","","1510.8","0.7","295.5","0.2","295.5","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H13 F3 O2 -","- C18 H13 F3 O2 -","- C72 H52 F12 O8 -","4","1","","Wen, Si; Lv, Weiwei; Ba, Dan; Liu, Jing; Cheng, Guolin","Ruthenium(ii)-catalyzed chemoselective deacylative annulation of 1,3-diones with sulfoxonium ylides via C‒C bond activation","Chemical Science","2019","10","39","9104","","10.1039/C9SC03245B","","x-ray","0.71073","MoKα","","0.1319","0.0932","","","0.2108","0.2718","","","","","","0.971","","","","has coordinates,has disorder","238439","2020-10-21","18:00:00",""
"1556931","18.1165","0.0005","18.1165","0.0005","12.8619","0.0011","90","","90","","90","","4221.4","0.4","150","0.1","150","0.1","","","","","","","","4","I -4","I -4","82","","","","- C25 H24 N2 O4 -","- C25 H24 N2 O4 -","- C200 H192 N16 O32 -","8","1","","George, Josemon; Ward, Jas S.; Sherburn, Michael S.","A general synthesis of dendralenes","Chemical Science","2019","10","43","9969","","10.1039/C9SC03976G","","x-ray","1.54184","CuKα","","0.0516","0.0405","","","0.0816","0.0871","","","","","","1.014","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556932","22.1402","0.0008","6.8047","0.0002","14.236","0.0005","90","","100.71","0.004","90","","2107.4","0.13","150.01","0.1","150.01","0.1","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C25 H24.34 N2 O4.17 -","- C25 H24.342 N2 O4.171 -","- C100 H97.368 N8 O16.684 -","4","1","","George, Josemon; Ward, Jas S.; Sherburn, Michael S.","A general synthesis of dendralenes","Chemical Science","2019","10","43","9969","","10.1039/C9SC03976G","","x-ray","0.71073","MoKα","","0.0385","0.0355","","","0.0878","0.0904","","","","","","1.058","","","","has coordinates","246599","2020-10-21","18:00:00",""
"1556933","21.8655","0.0007","6.7309","0.0002","29.0129","0.0008","90","","100.54","0.003","90","","4197.9","0.2","150","0.1","150","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H24 N2 O4 -","- C25 H24 N2 O4 -","- C200 H192 N16 O32 -","8","1","","George, Josemon; Ward, Jas S.; Sherburn, Michael S.","A general synthesis of dendralenes","Chemical Science","2019","10","43","9969","","10.1039/C9SC03976G","","x-ray","0.71073","MoKα","","0.053","0.0446","","","0.1104","0.1174","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556934","25.0964","0.0009","15.1544","0.0005","19.7269","0.0007","90","","95.336","0.001","90","","7470","0.5","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","Ti3C3@Ih(7)-C80 Ni(OEP)","Ti3C3@Ih(7)-C80 Ni(OEP)","","- C131 H56 N4 Ni Ti3 -","- C131 H56 N4 Ni Ti2.9958 -","- C524 H224 N16 Ni4 Ti11.9832 -","4","0.5","","Yu, Pengyuan; Shen, Wangqiang; Bao, Lipiao; Pan, Changwang; Slanina, Zdenek; Lu, Xing","Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey","Chemical Science","2019","10","47","10925","","10.1039/C9SC04315B","","","0.6525","synchrotron","","0.1232","0.1079","","","0.2972","0.3105","","","","","","1.068","","","","has coordinates,has disorder","246600","2020-10-21","18:00:00",""
"1556935","7.0287","0.0002","11.0372","0.0003","15.2233","0.0005","76.459","0.001","89.714","0.001","78.323","0.001","1123.27","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H27 N3 O S -","- C26 H27 N3 O S -","- C52 H54 N6 O2 S2 -","2","1","","Hoche, Joscha; Schulz, Alexander; Dietrich, Lysanne Monika; Humeniuk, Alexander; Stolte, Matthias; Schmidt, David; Brixner, Tobias; Würthner, Frank; Mitric, Roland","The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes","Chemical Science","2019","10","48","11013","","10.1039/C9SC05012D","","","1.54178","CuKα","","0.0419","0.0368","","","0.0946","0.0981","","","","","","1.044","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556936","6.5464","0.0002","17.3658","0.0006","21.0198","0.0007","90","","96.37","0.001","90","","2374.85","0.14","173","2","173","2","","","","","","","","8","P 1 21 1","P 2yb","4","","","","- C21 H25 B F5 N O P S -","- C21 H25 B F5 N O P S -","- C84 H100 B4 F20 N4 O4 P4 S4 -","4","2","","Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang","Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates","Chemical Science","2019","10","45","10510","","10.1039/C9SC04073K","","","0.71073","MoKα","","0.0442","0.0373","","","0.0869","0.0912","","","","","","1.036","","","","has coordinates","246602","2020-10-21","18:00:00",""
"1556937","7.2656","0.0003","9.5413","0.0003","13.0878","0.0004","90","","100.119","0.003","90","","893.18","0.05","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H20 N2 O2 S -","- C19 H20 N2 O2 S -","- C38 H40 N4 O4 S2 -","2","1","","Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang","Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates","Chemical Science","2019","10","45","10510","","10.1039/C9SC04073K","","x-ray","1.54184","CuKα","","0.0856","0.0766","","","0.2045","0.2144","","","","","","1.04","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556938","17.1138","0.0014","6.6266","0.0005","20.6037","0.0016","90","","93.452","0.003","90","","2332.4","0.3","173","2","173","2","","","","","","","","8","P 1 21 1","P 2yb","4","","","","- C21 H26 B F5 N O P S -","- C21 H26 B F5 N O P S -","- C84 H104 B4 F20 N4 O4 P4 S4 -","4","2","","Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang","Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates","Chemical Science","2019","10","45","10510","","10.1039/C9SC04073K","","","0.71073","MoKα","","0.0965","0.0714","","","0.1665","0.18","","","","","","1.081","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556939","11.4515","0.0002","13.8216","0.0002","13.0859","0.0002","90","","95.239","0.002","90","","2062.56","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 F N O4 -","- C22 H24 F N O4 -","- C88 H96 F4 N4 O16 -","4","1","","Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang","Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates","Chemical Science","2019","10","45","10510","","10.1039/C9SC04073K","","x-ray","1.54184","CuKα","","0.1179","0.1146","","","0.3172","0.3195","","","","","","1.079","","","","has coordinates","301780","2025-08-18","21:43:36",""