# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T10:53:48+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 = 8 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
"1543756","36.653","0.007","21.504","0.004","17.115","0.003","90","","98.833","0.007","90","","13330","4","93","2","93","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2Ni","","- C77 H77 Cl2.99 N6 Ni -","- C77.002 H77 Cl2.994 N6.002 Ni -","- C616.016 H616 Cl23.952 N48.016 Ni8 -","8","1","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.0969","0.0768","","","0.226","0.2444","","","","","","1.047","","","","has coordinates,has disorder","196314","2020-10-21","18:00:00",""
"1543757","21.181","0.007","10.751","0.004","29.482","0.01","90","","100.128","0.009","90","","6609","4","93","2","93","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3Ni","","- C84.5 H83 N5 Ni O -","- C84.5 H83 N5 Ni O -","- C338 H332 N20 Ni4 O4 -","4","1","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.0838","0.0714","","","0.1913","0.2075","","","","","","1.029","","","","has coordinates","196314","2020-10-21","18:00:00",""
"1543758","12.375","0.007","16.832","0.01","18.491","0.01","110.391","0.008","98.378","0.015","106.725","0.001","3325","3","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","6","","- C75 H77 Cl1.2 N5 Ni O1.3 -","- C75.001 H77.409 Cl1.227 N5 Ni O1.296 -","- C150.002 H154.818 Cl2.454 N10 Ni2 O2.592 -","2","1","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.1029","0.0837","","","0.2257","0.2483","","","","","","1.092","","","","has coordinates,has disorder","196314","2020-10-21","18:00:00",""
"1543759","18.141","0.003","20.0791","0.0019","20.299","0.002","62.0374","0.001","79.03","0.016","87.782","0.014","6400.6","1.4","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","8","","- C74.75 H73.75 Cl4.25 N5 Ni O -","- C74.75 H73.75 Cl4.25 N5 Ni O -","- C299 H295 Cl17 N20 Ni4 O4 -","4","2","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.1256","0.0791","","","0.2204","0.2451","","","","","","1.045","","","","has coordinates,has disorder","217633","2020-10-21","18:00:00",""
"1543760","57.941","0.006","57.941","0.006","10.6631","0.0012","90","","90","","90","","35798","7","93","2","93","2","","","","","","","","7","I 41/a","-I 4ad","88","","[8]+","","- C87 H101 Cl10 N5 Ni O Sb -","- C87 H101 Cl10 N5 Ni O Sb -","- C1392 H1616 Cl160 N80 Ni16 O16 Sb16 -","16","","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.1022","0.0992","","","0.2675","0.2692","","","","","","1.079","","","","has coordinates,has disorder","196314","2020-10-21","18:00:00",""
"1543761","72.72","0.009","13.4081","0.0016","33.152","0.004","90","","102.869","0.004","90","","31512","7","93","2","93","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","9","","- C165 H150 Cl19 N10 Ni2 O5 -","- C165 H150 Cl19 N10 Ni2 O5 -","- C1320 H1200 Cl152 N80 Ni16 O40 -","8","1","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.1197","0.0996","","","0.264","0.28","","","","","","1.064","","","","has coordinates,has disorder","196314","2020-10-21","18:00:00",""
"1543762","27.888","0.011","9.758","0.003","29.846","0.011","90","","113.508","0.006","90","","7448","5","93","2","93","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","[9]+","","- C74.5 H76 Cl9 N5 Ni Sb -","- C74.5 H76 Cl9 N5 Ni Sb -","- C298 H304 Cl36 N20 Ni4 Sb4 -","4","1","","Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro","Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.","Chemical science","2017","8","1","189","199","10.1039/c6sc02721k","","","1.54187","CuKα","","0.1312","0.0826","","","0.213","0.2363","","","","","","1.004","","","","has coordinates,has disorder","196314","2020-10-21","18:00:00",""
"1543770","14.343","0.005","14.782","0.005","18.878","0.005","102.538","0.005","103.764","0.005","97.046","0.005","3730","2","327","2","327","2","","","","","","","","7","P -1","-P 1","2","","","","- C74 H79.5 F12 N8.5 O5 P2 Zn -","- C74 H73.5 F12 N8.5 O5 P2 Zn -","- C148 H147 F24 N17 O10 P4 Zn2 -","2","1","","Tian, Xiaohe; Zhang, Qiong; Zhang, Mingzhu; Uvdal, Kajsa; Wang, Qin; Chen, Junyang; Du, Wei; Huang, Bei; Wu, Jieying; Tian, Yupeng","Probe for simultaneous membrane and nucleus labeling in living cells and in vivo bioimaging using a two-photon absorption water-soluble Zn(ii) terpyridine complex with a reduced π-conjugation system.","Chemical science","2017","8","1","142","149","10.1039/c6sc02342h","","","0.71069","MoKα","","0.0941","0.0797","","","0.2223","0.2472","","","","","","1.034","","","","has coordinates,has disorder","196313","2020-10-21","18:00:00",""
"1543771","13.732","0.005","15.892","0.005","19.26","0.005","103.178","0.005","90.598","0.005","91.07","0.005","4091","2","298","2","298","2","","","","","","","","7","P -1","-P 1","2","","","","- C85 H75.5 F12 N10.5 O4 P2 Zn -","- C85 H75.5 F12 N10.5 O4 P2 Zn -","- C170 H151 F24 N21 O8 P4 Zn2 -","2","1","","Tian, Xiaohe; Zhang, Qiong; Zhang, Mingzhu; Uvdal, Kajsa; Wang, Qin; Chen, Junyang; Du, Wei; Huang, Bei; Wu, Jieying; Tian, Yupeng","Probe for simultaneous membrane and nucleus labeling in living cells and in vivo bioimaging using a two-photon absorption water-soluble Zn(ii) terpyridine complex with a reduced π-conjugation system.","Chemical science","2017","8","1","142","149","10.1039/c6sc02342h","","","0.71069","MoKα","","0.1523","0.0847","","","0.2259","0.2587","","","","","","1.005","","","","has coordinates","196313","2020-10-21","18:00:00",""
"1543772","5.559","0.005","11.24","0.005","13.638","0.005","75.767","0.005","83.93","0.005","81.445","0.005","814.7","0.9","293","2","293","2","","","","","","","","4","P 1","P 1","1","","","","- C40 H34 N4 O2 -","- C40 H34 N4 O2 -","- C40 H34 N4 O2 -","1","1","","Tian, Xiaohe; Zhang, Qiong; Zhang, Mingzhu; Uvdal, Kajsa; Wang, Qin; Chen, Junyang; Du, Wei; Huang, Bei; Wu, Jieying; Tian, Yupeng","Probe for simultaneous membrane and nucleus labeling in living cells and in vivo bioimaging using a two-photon absorption water-soluble Zn(ii) terpyridine complex with a reduced π-conjugation system.","Chemical science","2017","8","1","142","149","10.1039/c6sc02342h","","","0.71069","MoKα","","0.1104","0.0661","","","0.157","0.1861","","","","","","1.042","","","","has coordinates,has disorder","196313","2020-10-21","18:00:00",""
"1543854","14.17","0.0007","14.2848","0.0007","25.4039","0.0012","90","","95.518","0.002","90","","5118.3","0.4","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C31 H79 Gd2 K N4 Si8 -","- C31 H79 Gd2 K N4 Si8 -","- C124 H316 Gd8 K4 N16 Si32 -","4","1","","Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee","Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.","Chemical science","2017","8","1","231","240","10.1039/c6sc01224h","","","0.71073","MoKα","","0.0544","0.033","","","0.0626","0.0725","","","","","","1.055","","","","has coordinates","196320","2020-10-21","18:00:00",""
"1543855","14.1259","0.0004","14.2954","0.0004","25.2343","0.0006","90","","95.2741","0.0013","90","","5074.1","0.2","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C31 H79 Dy2 K N4 Si8 -","- C31 H79 Dy2 K N4 Si8 -","- C124 H316 Dy8 K4 N16 Si32 -","4","1","","Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee","Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.","Chemical science","2017","8","1","231","240","10.1039/c6sc01224h","","","0.71073","MoKα","","0.0424","0.0299","","","0.0642","0.0693","","","","","","1.019","","","","has coordinates","196320","2020-10-21","18:00:00",""
"1543856","14.0946","0.0007","14.2965","0.0008","25.1055","0.0013","90","","95.17","0.003","90","","5038.3","0.5","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C31 H79 Er2 K N4 Si8 -","- C31 H79 Er2 K N4 Si8 -","- C124 H316 Er8 K4 N16 Si32 -","4","1","","Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee","Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.","Chemical science","2017","8","1","231","240","10.1039/c6sc01224h","","","0.71073","MoKα","","0.0648","0.0443","","","0.112","0.1336","","","","","","1.063","","","","has coordinates","196320","2020-10-21","18:00:00",""
"1543857","20.1042","0.0007","18.7574","0.0006","16.5696","0.0006","90","","107.851","0.0017","90","","5947.6","0.4","200","2","200","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C39 H95 Er2 K N4 O2 Si8 -","- C39 H95 Er2 K N4 O2 Si8 -","- C156 H380 Er8 K4 N16 O8 Si32 -","4","0.5","","Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee","Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.","Chemical science","2017","8","1","231","240","10.1039/c6sc01224h","","","0.71073","MoKα","","0.0438","0.0384","","","0.1251","0.1325","","","","","","1.071","","","","has coordinates,has disorder","196320","2020-10-21","18:00:00",""
"1543891","7.6555","0.0003","13.0617","0.0005","16.9622","0.0005","90","","96.793","0.003","90","","1684.21","0.11","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H22 N O2 Rh -","- C18 H22 N O2 Rh -","- C72 H88 N4 O8 Rh4 -","4","1","","Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing","Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.","Chemical science","2017","8","1","169","173","10.1039/c6sc03169b","","","1.54178","CuKα","","0.0451","0.0425","","","0.1095","0.1137","","","","","","1.028","","","","has coordinates","196319","2020-10-21","18:00:00",""
"1543892","7.3899","0.0001","13.5531","0.0002","32.123","0.002","90","","90","","90","","3217.3","0.2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C20 H12 N2 O S2 -","- C20 H12 N2 O S2 -","- C160 H96 N16 O8 S16 -","8","1","","Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing","Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.","Chemical science","2017","8","1","169","173","10.1039/c6sc03169b","","","1.54187","CuKα","","0.1153","0.0684","","","0.1715","0.2246","","","","","","1.095","","","","has coordinates","196319","2020-10-21","18:00:00",""
"1543893","4.7941","0.0007","15.333","0.002","17.698","0.003","90","","90","","90","","1300.9","0.3","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","chenying","cy-P3-NHAc-thiazole","","- C15 H12 N2 O2 S -","- C15 H12 N2 O2 S -","- C60 H48 N8 O8 S4 -","4","1","","Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing","Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.","Chemical science","2017","8","1","169","173","10.1039/c6sc03169b","","","0.71073","MoKα","","0.0895","0.0567","","","0.1193","0.1374","","","","","","1.042","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1543894","4.6897","0.0007","12.449","0.003","15.119","0.004","109.35","0.02","96.794","0.016","99.101","0.016","808.4","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","cy-hybrid-P2","","- C21 H14 N2 O2 S -","- C21 H14 N2 O2 S -","- C42 H28 N4 O4 S2 -","2","1","","Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing","Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.","Chemical science","2017","8","1","169","173","10.1039/c6sc03169b","","","1.54178","CuKα","","0.1509","0.1127","","","0.2996","0.3289","","","","","","1.188","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1543908","40.091","0.005","7.8348","0.0009","16.111","0.002","90","","113.26","0.008","90","","4649.2","1","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C26 H32 N2 O2 -","- C26 H32 N2 O2 -","- C208 H256 N16 O16 -","8","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0668","0.044","","","0.1183","0.1357","","","","","","1.018","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543909","8.2463","0.0002","10.3683","0.0003","19.3151","0.0005","90","","90","","90","","1651.44","0.08","100","","100","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 O6 -","- C19 H24 O6 -","- C76 H96 O24 -","4","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","1.54178","CuKα","","0.0268","0.0252","","","0.0607","0.0619","","","","","","1.07","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543910","11.7563","0.0019","5.3917","0.0008","12.861","0.002","90","","104.529","0.008","90","","789.1","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C19 H22 O4 -","- C19 H22 O4 -","- C38 H44 O8 -","2","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0898","0.0505","","","0.1037","0.118","","","","","","1.016","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543911","6.9222","0.0002","11.147","0.0004","10.4409","0.0004","90","","94.07","0.002","90","","803.61","0.05","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C19 H22 O5 -","- C19 H22 O5 -","- C38 H44 O10 -","2","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0538","0.0445","","","0.1109","0.1198","","","","","","1.067","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543912","8.2576","0.0003","10.4049","0.0004","19.0995","0.0008","90","","90","","90","","1641.02","0.11","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H22 O6 -","- C19 H22 O6 -","- C76 H88 O24 -","4","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0613","0.0442","","","0.1107","0.1176","","","","","","1.06","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543913","7.6137","0.0004","9.3584","0.0005","24.1592","0.0013","90","","90","","90","","1721.39","0.16","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H23 Br O5 -","- C19 H23 Br O5 -","- C76 H92 Br4 O20 -","4","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0297","0.0251","","","0.0613","0.0625","","","","","","1.035","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543914","6.2703","0.0009","11.2931","0.0016","23.177","0.004","90","","90","","90","","1641.2","0.4","100","","100","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 O5 -","- C19 H24 O5 -","- C76 H96 O20 -","4","1","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","0.71073","MoKα","","0.0538","0.0413","","","0.0809","0.0831","","","","","","1.447","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543915","10.4079","0.0003","14.7042","0.0004","21.8592","0.0006","90","","90","","90","","3345.33","0.16","100","","100","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 O5 -","- C19 H24 O5 -","- C152 H192 O40 -","8","2","","Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.","Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.","Chemical science","2017","8","1","507","514","10.1039/C6SC03347D","","","1.54178","CuKα","","0.0533","0.0395","","","0.078","0.0832","","","","","","1.059","","","","has coordinates","193728","2020-10-21","18:00:00",""
"1543941","10.9852","0.0007","20.5331","0.0014","19.4487","0.0013","90","","91.193","0.006","90","","4385.9","0.5","93","2","93","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C82 H14 O2 -","- C82 H14 O2 -","- C328 H56 O8 -","4","1","","Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi","Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.","Chemical science","2017","8","1","181","188","10.1039/c6sc02950g","","","1.54187","CuKα","","0.1649","0.1491","","","0.3966","0.4125","","","","","","1.079","","","","has coordinates,has disorder","196323","2020-10-21","18:00:00",""
"1543942","26.123","0.004","26.123","0.004","14.146","0.002","90","","90","","90","","9653","2","93","2","93","2","","","","","","","","3","P 42/m b c","-P 4c 2ab","135","","","","- C88 H24 O4 -","- C88 H24 O4 -","- C704 H192 O32 -","8","0.5","","Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi","Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.","Chemical science","2017","8","1","181","188","10.1039/c6sc02950g","","","1.54187","CuKα","","0.1284","0.1177","","","0.4081","0.4472","","","","","","1.077","","","","has coordinates,has disorder","196323","2020-10-21","18:00:00",""
"1543943","10.147","0.0016","23.719","0.004","21.227","0.004","90","","102.193","0.002","90","","4993.6","1.5","143","2","143","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C91 H31 O4 -","- C91 H31 O4 -","- C364 H124 O16 -","4","1","","Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi","Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.","Chemical science","2017","8","1","181","188","10.1039/c6sc02950g","","","0.7107","MoKα","","0.072","0.0616","","","0.153","0.1624","","","","","","1.056","","","","has coordinates,has disorder","196323","2020-10-21","18:00:00",""
"1543947","10.5808","0.0004","13.0767","0.0005","14.3976","0.0006","93.447","0.003","106.228","0.004","97.527","0.003","1886.41","0.14","150","2","150","2","","","","","","","","8","P -1","-P 1","2","1","Ir1","","- C37 H28 Cl2 F10 Ir N4 O P -","- C37 H28 Cl2 F10 Ir N4 O P -","- C74 H56 Cl4 F20 Ir2 N8 O2 P2 -","2","1","","Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan","Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes","Chem. Sci.","2017","8","1","631","","10.1039/C6SC02901A","","","1.54178","CuKα","","0.0377","0.0318","","","0.0731","0.0774","","","","","","1.064","","","","has coordinates","191533","2020-10-21","18:00:00",""
"1543948","9.3965","0.0001","39.4086","0.0006","9.8195","0.0002","90","","104.761","0.002","90","","3516.18","0.1","293","2","293","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C35 H26 Cl2 F10 Ir N4 O2 P -","- C35 H26 Cl2 F10 Ir N4 O2 P -","- C140 H104 Cl8 F40 Ir4 N16 O8 P4 -","4","1","","Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan","Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes","Chem. Sci.","2017","8","1","631","","10.1039/C6SC02901A","","","0.71073","MoKα","","0.0325","0.0264","","","0.0459","0.0476","","","","","","1.136","","","","has coordinates","191533","2020-10-21","18:00:00",""
"1543949","39.1832","0.0011","9.6185","0.0002","19.2745","0.0005","90","","109.894","0.002","90","","6830.7","0.3","250","2","250","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C34 H27.5 F3 Ir N4 O2 P0.5 -","- C34 H27.5 F3 Ir N4 O2 P0.5 -","- C272 H220 F24 Ir8 N32 O16 P4 -","8","1","","Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan","Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes","Chem. Sci.","2017","8","1","631","","10.1039/C6SC02901A","","","1.54178","CuKα","","0.044","0.0369","","","0.0953","0.1039","","","","","","1.02","","","","has coordinates","191533","2020-10-21","18:00:00",""
"1544001","15.505","0.0005","34.4906","0.001","17.2521","0.0005","90","","112.99","0.0017","90","","8493.2","0.5","100","2","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C88 H70 O -","- C88 H70 O -","- C352 H280 O4 -","4","1","","Márquez, Irene R; Fuentes, Noelia; Cruz, Carlos M.; Puente-Muñoz, Virginia; Sotorrios, Lia; Marcos, M. Luisa; Choquesillo-Lazarte, Duane; Biel, Blanca; Crovetto, Luis; Gómez-Bengoa, Enrique; González, M Teresa; Martin, Ruben; Cuerva, Juan M.; Campaña, Araceli G","Versatile synthesis and enlargement of functionalized distorted heptagon-containing nanographenes.","Chemical science","2017","8","2","1068","1074","10.1039/c6sc02895k","","","1.54178","CuKα","","0.1182","0.0843","","","0.2088","0.2232","","","","","","1.09","","","","has coordinates","196346","2020-10-21","18:00:00",""
"1544002","7.5395","0.0005","34.5192","0.0018","11.7823","0.0006","90","","100.084","0.003","90","","3019.1","0.3","100","2","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C47 H28 O5 -","- C47 H28 O5 -","- C188 H112 O20 -","4","1","","Márquez, Irene R; Fuentes, Noelia; Cruz, Carlos M.; Puente-Muñoz, Virginia; Sotorrios, Lia; Marcos, M. Luisa; Choquesillo-Lazarte, Duane; Biel, Blanca; Crovetto, Luis; Gómez-Bengoa, Enrique; González, M Teresa; Martin, Ruben; Cuerva, Juan M.; Campaña, Araceli G","Versatile synthesis and enlargement of functionalized distorted heptagon-containing nanographenes.","Chemical science","2017","8","2","1068","1074","10.1039/c6sc02895k","","","1.54178","CuKα","","0.1218","0.0613","","","0.1171","0.1404","","","","","","1.017","","","","has coordinates","196346","2020-10-21","18:00:00",""
"1544003","11.664","0.002","12.471","0.002","13.809","0.003","116.004","0.015","114.439","0.013","91.219","0.014","1592.4","0.6","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C46 H22 Cl2 O5 -","- C45 H24 O5 -","- C90 H48 O10 -","2","1","","Márquez, Irene R; Fuentes, Noelia; Cruz, Carlos M.; Puente-Muñoz, Virginia; Sotorrios, Lia; Marcos, M. Luisa; Choquesillo-Lazarte, Duane; Biel, Blanca; Crovetto, Luis; Gómez-Bengoa, Enrique; González, M Teresa; Martin, Ruben; Cuerva, Juan M.; Campaña, Araceli G","Versatile synthesis and enlargement of functionalized distorted heptagon-containing nanographenes.","Chemical science","2017","8","2","1068","1074","10.1039/c6sc02895k","","","1.54178","CuKα","","0.1575","0.0718","","","0.154","0.1814","","","","","","0.925","","","","has coordinates","196346","2020-10-21","18:00:00",""
"1544004","13.1702","0.0008","17.3964","0.0012","17.5084","0.0011","63.486","0.005","70.365","0.004","81.999","0.004","3380.5","0.4","100","2","100","","","","","","","","","3","P -1","-P 1","2","","","","- C50 H33 O5 -","- C47 H26 O5 -","- C188 H104 O20 -","4","2","","Márquez, Irene R; Fuentes, Noelia; Cruz, Carlos M.; Puente-Muñoz, Virginia; Sotorrios, Lia; Marcos, M. Luisa; Choquesillo-Lazarte, Duane; Biel, Blanca; Crovetto, Luis; Gómez-Bengoa, Enrique; González, M Teresa; Martin, Ruben; Cuerva, Juan M.; Campaña, Araceli G","Versatile synthesis and enlargement of functionalized distorted heptagon-containing nanographenes.","Chemical science","2017","8","2","1068","1074","10.1039/c6sc02895k","","","1.54178","CuKα","","0.1842","0.0779","","","0.1537","0.1873","","","","","","0.849","","","","has coordinates","196346","2020-10-21","18:00:00",""
"1544005","6.5174","0.0004","9.8469","0.0005","10.3476","0.0005","113.309","0.005","95.997","0.005","104.217","0.005","575.83","0.06","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C2.545 H1.636 N0.364 O0.182 -","- C2.54545 H1.63636 N0.363636 O0.181818 -","- C28 H18 N4 O2 -","11","5.5","","Zhang, Jing Nan; Kang, Hui; Li, Nan; Zhou, Shi Ming; Sun, Hua Ming; Yin, Shi Wei; Zhao, Na; Tang, Ben Zhong","Organic solid fluorophores regulated by subtle structure modification: color-tunable and aggregation-induced emission.","Chemical science","2017","8","1","577","582","10.1039/c6sc02875f","","","1.54184","CuKα","","0.0455","0.0418","","","0.1135","0.1177","","","","","","1.0717","","","","has coordinates","196312","2020-10-21","18:00:00",""
"1544006","16.7564","0.0006","15.4421","0.0006","21.3159","0.0008","90","","96.792","0.0015","90","","5476.9","0.4","120","2","120","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","{Na(12-C-4)2}{(PNP)NiCOO}","","","- C51 H88 N Na Ni O14 P2 -","- C51 H88 N Na Ni O14 P2 -","- C204 H352 N4 Na4 Ni4 O56 P8 -","4","1","","Yoo, Changho; Lee, Yunho","Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O′-Fe","Chem. Sci.","2017","8","1","600","","10.1039/C6SC03450K","","","0.71073","MoKα","","0.1158","0.0585","","","0.1334","0.1566","","","","","","1.025","","","","has coordinates,has disorder","191539","2020-10-21","18:00:00",""
"1544007","10.1896","0.0005","26.231","0.0013","20.6309","0.001","90","","100.088","0.0017","90","","5429.1","0.5","120","2","120","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","(PNP)NiCOOFe(PNP)","","","- C53 H80 Fe N2 Ni O2 P4 -","- C53 H80 Fe N2 Ni O2 P4 -","- C212 H320 Fe4 N8 Ni4 O8 P16 -","4","1","","Yoo, Changho; Lee, Yunho","Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O′-Fe","Chem. Sci.","2017","8","1","600","","10.1039/C6SC03450K","","","0.71073","MoKα","","0.1049","0.0527","","","0.1016","0.1093","","","","","","1.307","","","","has coordinates","191539","2020-10-21","18:00:00",""
"1544031","38.3207","0.0002","38.3207","0.0002","38.3207","0.00002","90","","90","","90","","56273","0.4","173","2","173","2","","","","","","","","7","I m -3 m","-I 4 2 3","229","","","","- C144 H72 Cl3 Hf12 Ir3 N12 O64 -","- C144 H72 Cl3 Hf12 Ir3 N12 O64 -","- C576 H288 Cl12 Hf48 Ir12 N48 O256 -","4","0.0416667","","Wang, Yingxia; Cui, Hao; Wei, Zhang-Wen; Wang, Hai-Ping; Zhang, Li; Su, Cheng-Yong","Engineering catalytic coordination space in a chemically stable Ir-porphyrin MOF with a confinement effect inverting conventional Si-H insertion chemoselectivity.","Chemical science","2017","8","1","775","780","10.1039/c6sc03288e","","","1.54184","CuKα","","0.1011","0.0991","","","0.2464","0.2476","","","","","","1.017","","","","has coordinates","196316","2020-10-21","18:00:00",""
"1544032","5.5352","0.0001","13.7138","0.0002","17.7912","0.0003","68.191","0.001","82.836","0.001","80.889","0.001","1234.83","0.04","296","1","296","1","","","","","","","","5","P -1","-P 1","2","","4H4TIDIDF","","- C27 H32 F N S2 -","- C27 H32 F N S2 -","- C54 H64 F2 N2 S4 -","2","1","","Cho, Illhun; Jeon, Nam Joong; Kwon, Oh Kyu; Kim, Dong Won; Jung, Eui Hyuk; Noh, Jun Hong; Seo, Jangwon; Seok, Sang Il; Park, Soo Young","Indolo[3,2-b]indole-based crystalline hole-transporting material for highly efficient perovskite solar cells.","Chemical science","2017","8","1","734","741","10.1039/c6sc02832b","","","0.71073","MoKα","","0.1261","0.0756","","","0.244","0.2884","","","","","","1.084","","","","has coordinates","196317","2020-10-21","18:00:00",""
"1544138","6.003","0.006","14.84","0.03","28.93","0.03","90","","90","","90","","2577","6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Marek99 (Zack)","Benzyl (S)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-4-methyl-2-methyleneoctanoate","","- C28 H33 N O5 -","- C28 H33 N O5 -","- C112 H132 N4 O20 -","4","1","","Nairoukh, Zackaria; Kumar, Gunda G K S Narayana; Minko, Yury; Marek, Ilan","Enantioselective allylic alkylation of stereodefined polysubstituted copper enolates as an entry to acyclic quaternary carbon stereocentres.","Chemical science","2017","8","1","627","630","10.1039/c6sc03036j","","","0.71073","MoKα","","0.0611","0.046","","","0.1174","0.1403","","","","","","1.07","","","","has coordinates","196318","2020-10-21","18:00:00",""
"1544149","10.1634","0.0002","14.7985","0.0003","17.1628","0.0004","96.74","0.001","97.62","0.001","105.399","0.001","2435.05","0.09","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C47 H43 B2 Cl2 F20 P -","- C47 H43 B2 Cl2 F20 P -","- C94 H86 B4 Cl4 F40 P2 -","2","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.09","0.0653","","","0.1233","0.1407","","","","","","1.081","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544150","13.061","0.002","22.03","0.004","18.545","0.004","90","","91.787","0.007","90","","5333.4","1.7","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C48 H41 B2 Cl2 F20 O2 P -","- C48 H41 B2 Cl2 F20 O2 P -","- C192 H164 B8 Cl8 F80 O8 P4 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","1.54178","CuKα","","0.0796","0.0604","","","0.1473","0.1585","","","","","","1.065","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544151","16.4031","0.0016","6.7783","0.0006","25.0981","0.0019","90","","98.45","0.005","90","","2760.2","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H8 B2 F20 -","- C29 H8 B2 F20 -","- C116 H32 B8 F80 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","1.54178","CuKα","","0.1257","0.0595","","","0.1248","0.1564","","","","","","0.977","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544152","10.7742","0.0005","9.7124","0.0004","26.4759","0.0011","90","","97.347","0.001","90","","2747.8","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H8 B2 F20 -","- C29 H8 B2 F20 -","- C116 H32 B8 F80 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.0493","0.0359","","","0.0817","0.0885","","","","","","1.044","","","","has coordinates","196357","2020-10-21","18:00:00",""
"1544153","13.0097","0.0005","21.1601","0.0009","17.7134","0.0007","90","","110.035","0.001","90","","4581.2","0.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C42 H39 B2 Cl2 F20 P -","- C42 H39 B2 Cl2 F20 P -","- C168 H156 B8 Cl8 F80 P4 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.0745","0.0641","","","0.1575","0.1641","","","","","","1.059","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544154","12.8848","0.0007","21.515","0.001","17.7497","0.0008","90","","109.796","0.001","90","","4629.7","0.4","101","2","101","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C41 H37 B2 F20 P -","- C41 H37 B2 F20 P -","- C164 H148 B8 F80 P4 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.0876","0.0589","","","0.1431","0.155","","","","","","1.047","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544155","12.8388","0.0005","20.0253","0.0006","18.7529","0.0006","90","","97.393","0.001","90","","4781.3","0.3","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C44 H39 B2 Cl4 F20 O2 P -","- C44 H39 B2 Cl4 F20 O2 P -","- C176 H156 B8 Cl16 F80 O8 P4 -","4","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.0572","0.0422","","","0.0985","0.1067","","","","","","1.053","","","","has coordinates,has disorder","196357","2020-10-21","18:00:00",""
"1544156","10.0179","0.0003","11.2774","0.0005","19.6359","0.0011","89.016","0.003","87.552","0.003","73.104","0.002","2120.66","0.17","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H35 B2 F20 O2 P -","- C42 H35 B2 F20 O2 P -","- C84 H70 B4 F40 O4 P2 -","2","1","","Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard","Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.","Chemical science","2017","8","2","1097","1104","10.1039/c6sc03468c","","","0.71073","MoKα","","0.2388","0.1348","","","0.2279","0.2746","","","","","","1.086","","","","has coordinates","196357","2020-10-21","18:00:00",""
"1544158","12.469","0.003","17.723","0.004","15.596","0.004","90","","112.991","0.004","90","","3172.8","1.3","93","","93","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C34 H33 F4 I N4 O -","- C34 H33 F4 I N4 O -","- C136 H132 F16 I4 N16 O4 -","4","1","","Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas","pH controlled assembly of a self-complementary halogen-bonded dimer","Chem. Sci.","2017","8","2","938","","10.1039/C6SC03696A","","","0.71075","MoKα","","0.0589","0.0507","","","0.1227","0.1254","","","","","","0.954","","","","has coordinates","191516","2020-10-21","18:00:00",""
"1544159","8.4431","0.0006","11.7892","0.0012","31.416","0.003","90","","90","","90","","3127.1","0.5","173","","173","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C32 H34 F4 I N3 O2 -","- C32 H34 F4 I N3 O2 -","- C128 H136 F16 I4 N12 O8 -","4","1","","Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas","pH controlled assembly of a self-complementary halogen-bonded dimer","Chem. Sci.","2017","8","2","938","","10.1039/C6SC03696A","","","0.71075","MoKα","","0.0265","0.0245","","","0.0624","0.0634","","","","","","1.046","","","","has coordinates","191516","2020-10-21","18:00:00",""
"1544160","20.258","0.003","13.9884","0.0013","26.734","0.004","90","","103.187","0.01","90","","7376","1.7","173","","173","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C37 H42 F4 I N5 O -","- C37 H42 F4 I N5 O -","- C296 H336 F32 I8 N40 O8 -","8","1","","Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas","pH controlled assembly of a self-complementary halogen-bonded dimer","Chem. Sci.","2017","8","2","938","","10.1039/C6SC03696A","","","0.71075","MoKα","","0.0695","0.0387","","","0.0761","0.0882","","","","","","1.028","","","","has coordinates,has disorder","191516","2020-10-21","18:00:00",""
"1544161","25.213","0.007","13.978","0.003","27.637","0.007","90","","112.879","0.004","90","","8974","4","125","","125","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H28 F4 I N3 O -","- C29 H28 F4 I N3 O -","- C348 H336 F48 I12 N36 O12 -","12","3","","Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas","pH controlled assembly of a self-complementary halogen-bonded dimer","Chem. Sci.","2017","8","2","938","","10.1039/C6SC03696A","","","0.71075","MoKα","","0.1938","0.1077","","","0.2707","0.3145","","","","","","1.043","","","","has coordinates","191516","2020-10-21","18:00:00",""
"1544162","29.2891","0.0019","29.2891","0.0019","18.1917","0.0013","90","","90","","90","","15605.8","1.8","173","2","173","2","","","","","","","","5","I 41/a","-I 4ad","88","","","","- C29 H34 N2 O6 S -","- C29 H34 N2 O6 S -","- C464 H544 N32 O96 S16 -","16","","","Kong, A.; Mancheno, D. E.; Boudet, N.; Delgado, R.; Andreansky, E. S.; Blakey, S. B.","Total synthesis of malagashanine: a chloroquine potentiating indole alkaloid with unusual stereochemistry.","Chemical science","2017","8","1","697","700","10.1039/c6sc03578g","","","1.54178","CuKα","","0.1707","0.069","","","0.1637","0.219","","","","","","1.014","","","","has coordinates","196321","2020-10-21","18:00:00",""
"1544182","28.1117","0.0011","20.1279","0.0006","22.8674","0.001","90","","105.985","0.003","90","","12438.7","0.8","180.15","","180.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C105 H192 Dy4 N12 O24 -","- C105 H192 Dy4 N12 O24 -","- C420 H768 Dy16 N48 O96 -","4","0.5","","Pineda, Eufemio Moreno; Lan, Yanhua; Fuhr, Olaf; Wernsdorfer, Wolfgang; Ruben, Mario","Exchange-bias quantum tunnelling in a CO2-based Dy4-single molecule magnet.","Chemical science","2017","8","2","1178","1185","10.1039/c6sc03184f","","x-ray","0.71073","MoKα","","0.0922","0.0723","","","0.187","0.2095","","","","","","1.002","","","","has coordinates,has disorder","196351","2020-10-21","18:00:00",""
"1544183","30.5846","0.0016","15.6055","0.0008","25.1965","0.0013","90","","129.98","0.002","90","","9215.1","0.9","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C100 H136 N6 P4 Ti2 -","- C100 H136 N6 P4 Ti2 -","- C400 H544 N24 P16 Ti8 -","4","0.5","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.1055","0.0646","","","0.1376","0.1563","","","","","","1.055","","","","has coordinates","288221","2023-12-11","22:20:44",""
"1544184","18.5929","0.0008","12.9042","0.0005","22.7421","0.0014","90","","98.499","0.002","90","","5396.5","0.5","100","","100","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C110 H176 N6 P6 Ti2 -","- C110 H176 N6 P6 Ti2 -","- C220 H352 N12 P12 Ti4 -","2","0.25","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.0748","0.0662","","","0.1786","0.189","","","","","","1.058","","","","has coordinates,has disorder","288221","2023-12-11","22:20:44",""
"1544185","30.336","0.002","12.1037","0.001","29.271","0.002","90","","118.588","0.004","90","","9437.3","1.2","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C47 H71 N3 P2 Si Ti -","- C47 H71 N3 P2 Si Ti -","- C376 H568 N24 P16 Si8 Ti8 -","8","2","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.0637","0.0506","","","0.1214","0.1276","","","","","","1.127","","","","has coordinates","288221","2023-12-11","22:20:44",""
"1544186","15.3708","0.001","12.8618","0.0008","23.2563","0.0015","90","","92.737","0.004","90","","4592.4","0.5","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C48 H72.8 N3 O P2 Ti -","- C44 H62.8 N3 P2 Ti -","- C176 H251.2 N12 P8 Ti4 -","4","1","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.0565","0.0418","","","0.0951","0.102","","","","","","1.037","","","","has coordinates,has disorder","288221","2023-12-11","22:20:44",""
"1544187","13.5295","0.0004","19.597","0.0006","16.8163","0.0005","90","","111.694","0.002","90","","4142.8","0.2","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C44 H62 N2 O P2 Ti -","- C44 H62 N2 O P2 Ti -","- C176 H248 N8 O4 P8 Ti4 -","4","1","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.0881","0.0582","","","0.1332","0.1504","","","","","","1.036","","","","has coordinates","288221","2023-12-11","22:20:44",""
"1544188","12.7371","0.0006","14.7015","0.0007","26.1005","0.0012","90","","90","","90","","4887.4","0.4","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C50 H77 N3 P2 Ti -","- C50 H77 N3 P2 Ti -","- C200 H308 N12 P8 Ti4 -","4","1","","Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.","Molecular titanium nitrides: nucleophiles unleashed.","Chemical science","2017","8","2","1209","1224","10.1039/c6sc03422e","","","0.71073","MoKα","","0.0647","0.0589","","","0.1456","0.1483","","","","","","1.142","","","","has coordinates","288221","2023-12-11","22:20:44",""
"1544196","8.5035","0.0002","7.1303","0.0002","23.6793","0.0006","90","","95.742","0.0012","90","","1428.53","0.06","100","2","99.77","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H17 N O2 -","- C18 H17 N O2 -","- C72 H68 N4 O8 -","4","1","","Semakul, Natthawat; Jackson, Kelvin E.; Paton, Robert S.; Rovis, Tomislav","Heptamethylindenyl (Ind*) enables diastereoselective benzamidation of cyclopropenes via Rh(iii)-catalyzed C-H activation.","Chemical science","2017","8","2","1015","1020","10.1039/c6sc02587k","","","0.71073","MoKα","","0.135","0.0685","","","0.1558","0.1811","","","","","","1.033","","","","has coordinates","196355","2020-10-21","18:00:00",""
"1544197","9.1646","0.0003","10.8129","0.0004","17.358","0.0008","86.495","0.006","85.651","0.006","84.191","0.006","1703.87","0.12","93","","93","","","","","","","","","7","P -1","-P 1","2","","","","- C34 H33 B2 F8 N5 O Pd -","- C34 H33 B2 F8 N5 O Pd -","- C68 H66 B4 F16 N10 O2 Pd2 -","2","1","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.1223","0.0954","","","0.2392","0.2774","","","","","","1.047","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544198","8.88787","0.00016","10.65997","0.00019","12.1038","0.0002","101.284","0.007","100.453","0.007","102.182","0.007","1069.19","0.07","93","","93","","","","","","","","","5","P -1","-P 1","2","","","","- C46 H42 N6 O2 Pd -","- C46 H42 N6 O2 Pd -","- C46 H42 N6 O2 Pd -","1","0.5","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.0617","0.0541","","","0.1382","0.1453","","","","","","1.15","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544199","13.2547","0.0002","14.2678","0.0003","15.5271","0.0003","95.506","0.007","93.223","0.007","105.522","0.007","2805.98","0.14","93","","93","","","","","","","","","7","P -1","-P 1","2","","","","- C60 H55 B2 F8 N6 O2 Pd -","- C60 H55 B2 F8 N6 O2 Pd -","- C120 H110 B4 F16 N12 O4 Pd2 -","2","1","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.111","0.0858","","","0.2357","0.2542","","","","","","1.112","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544200","11.3565","0.0002","11.5389","0.0002","15.0221","0.0003","90","","107.367","0.008","90","","1878.78","0.1","93","","93","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C23 H21 N3 O -","- C23 H21 N3 O -","- C92 H84 N12 O4 -","4","1","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.0636","0.0575","","","0.1571","0.1613","","","","","","1.071","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544201","12.2208","0.0005","12.9781","0.0004","15.6515","0.0003","90.05","0.002","96.32","0.002","117.495","0.003","2184.84","0.13","93","","93","","","","","","","","","5","P -1","-P 1","2","","","","- C27 H20 F N3 O -","- C27 H20 F N3 O -","- C108 H80 F4 N12 O4 -","4","2","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.0398","0.0358","","","0.0996","0.102","","","","","","1.058","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1544202","18.8592","0.0004","7.68843","0.00016","18.4442","0.0003","90","","114.263","0.008","90","","2438.14","0.17","93","","93","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C30 H27 N3 O -","- C30 H27 N3 O -","- C120 H108 N12 O4 -","4","1","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.1009","0.055","","","0.1637","0.1747","","","","","","1.047","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544203","10.7056","0.0003","16.7664","0.0004","18.6108","0.0005","97.072","0.007","99.663","0.007","102.242","0.007","3174.3","0.2","93","","93","","","","","","","","","6","P -1","-P 1","2","","","","- C54 H40 F2 N6 O2 Pd -","- C54 H40 F2 N6 O2 Pd -","- C108 H80 F4 N12 O4 Pd2 -","2","1","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","1.54187","CuKα","","0.0797","0.0659","","","0.1948","0.2041","","","","","","1.117","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544204","15.7265","0.0003","20.4033","0.0004","21.0479","0.0003","82.8458","0.0015","82.6021","0.0016","69.0081","0.0018","6230.5","0.2","93","","93","","","","","","","","","7","P -1","-P 1","2","","","","- C57 H41.5 F8 N6.5 O8 S2 Zn -","- C57 H41.5 F8 N6.5 O8 S2 Zn -","- C228 H166 F32 N26 O32 S8 Zn4 -","4","2","","Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu","Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.","Chemical science","2017","8","1","85","90","10.1039/c6sc03669d","","","0.71073","MoKα","","0.0818","0.0721","","","0.1973","0.2052","","","","","","1.02","","","","has coordinates","196311","2020-10-21","18:00:00",""
"1544205","13.283","0.002","13.585","0.002","7.6811","0.0013","90","","90","","90","","1386.1","0.4","100","2","100","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C17 H13 N3 O2 -","- C17 H13 N3 O2 -","- C68 H52 N12 O8 -","4","1","","Serra, Jordi; Parella, Teodor; Ribas, Xavi","Au(iii)-aryl intermediates in oxidant-free C‒N and C‒O cross-coupling catalysis","Chem. Sci.","2017","8","2","946","","10.1039/C6SC03699F","","","0.71073","MoKα","","0.0417","0.038","","","0.0873","0.0897","","","","","","1.091","","","","has coordinates","191524","2020-10-21","18:00:00",""
"1544206","10.4599","0.0018","13.687","0.002","10.111","0.0017","90","","116.27","0.003","90","","1298","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H8 Au I2 N -","- C13 H8 Au I2 N -","- C52 H32 Au4 I8 N4 -","4","1","","Serra, Jordi; Parella, Teodor; Ribas, Xavi","Au(iii)-aryl intermediates in oxidant-free C‒N and C‒O cross-coupling catalysis","Chem. Sci.","2017","8","2","946","","10.1039/C6SC03699F","","","0.71073","MoKα","","0.0401","0.0341","","","0.0849","0.0878","","","","","","1.067","","","","has coordinates","191524","2020-10-21","18:00:00",""
"1544207","14.26","0.009","20.667","0.013","14.033","0.009","90","","104.38","0.01","90","","4006","4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H13 Au F6 I N2 Sb -","- C18 H13 Au F6 I N2 Sb -","- C144 H104 Au8 F48 I8 N16 Sb8 -","8","2","","Serra, Jordi; Parella, Teodor; Ribas, Xavi","Au(iii)-aryl intermediates in oxidant-free C‒N and C‒O cross-coupling catalysis","Chem. Sci.","2017","8","2","946","","10.1039/C6SC03699F","","","0.71073","MoKα","","0.0875","0.0598","","","0.1414","0.1587","","","","","","1.044","","","","has coordinates,has disorder","191524","2020-10-21","18:00:00",""
"1544209","10.6057","0.0011","13.3692","0.0018","14.5882","0.0017","80.422","0.01","78.548","0.011","70.256","0.009","1897","0.4","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C99 H71 Cl3 N6 -","- C99 H71 Cl3 N6 -","- C99 H71 Cl3 N6 -","1","0.5","","Park, In Seob; Komiyama, Hideaki; Yasuda, Takuma","Pyrimidine-based twisted donor-acceptor delayed fluorescence molecules: a new universal platform for highly efficient blue electroluminescence.","Chemical science","2017","8","2","953","960","10.1039/c6sc03793c","","","0.71075","MoKα","","0.0927","0.0731","","","0.1727","0.1862","","","","","","1.071","","","","has coordinates","196347","2020-10-21","18:00:00",""
"1544210","10.857","0.002","15.141","0.003","17.359","0.003","108.566","0.004","96.63","0.004","96.91","0.004","2649.3","0.9","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H22 F14 N2 Na O7 -","- C42 H22 F14 N2 Na O7 -","- C84 H44 F28 N4 Na2 O14 -","2","1","","Shang, Ming; Shao, Qian; Sun, Shang-Zheng; Chen, Yan-Qiao; Xu, Hui; Dai, Hui-Xiong; Yu, Jin-Quan","Identification of monodentate oxazoline as a ligand for copper-promoted ortho-C‒H hydroxylation and amination","Chem. Sci.","2017","8","2","1469","","10.1039/C6SC03383K","","","0.71073","MoKα","","0.1361","0.0695","","","0.1813","0.2064","","","","","","0.872","","","","has coordinates,has disorder","191515","2020-10-21","18:00:00",""
"1544211","7.5465","0.0013","7.9565","0.0014","22.733","0.004","84.375","0.004","89.317","0.004","72.275","0.004","1293.7","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H5 F6 N O2 -","- C14 H5 F6 N O2 -","- C56 H20 F24 N4 O8 -","4","2","","Shang, Ming; Shao, Qian; Sun, Shang-Zheng; Chen, Yan-Qiao; Xu, Hui; Dai, Hui-Xiong; Yu, Jin-Quan","Identification of monodentate oxazoline as a ligand for copper-promoted ortho-C‒H hydroxylation and amination","Chem. Sci.","2017","8","2","1469","","10.1039/C6SC03383K","","","0.71073","MoKα","","0.0942","0.0673","","","0.1822","0.2054","","","","","","1.035","","","","has coordinates,has disorder","191515","2020-10-21","18:00:00",""
"1544221","12.6607","0.0006","15.4354","0.0007","16.1838","0.0009","101.482","0.003","112.975","0.002","93.732","0.002","2817.6","0.3","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","PyrCu(II)-nitrophenoxide","","- C57 H87 Cu N5 O6 -","- C57 H87 Cu N5 O6 -","- C114 H174 Cu2 N10 O12 -","2","1","","Dhar, Debanjan; Yee, Gereon M.; Markle, Todd F.; Mayer, James M.; Tolman, William B.","Reactivity of the copper(iii)-hydroxide unit with phenols","Chem. Sci.","2017","8","2","1075","","10.1039/C6SC03039D","","","1.54178","CuKα","","0.0478","0.0408","","","0.0983","0.1036","","","","","","1.025","","","","has coordinates","191504","2020-10-21","18:00:00",""
"1544232","6.848","0.0001","20.4301","0.0003","17.057","0.0002","90","","90.304","0.0011","90","","2386.33","0.06","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H20 F3 N3 O4 S2 -","- C25 H20 F3 N3 O4 S2 -","- C100 H80 F12 N12 O16 S8 -","4","1","","Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique","The dual role of thiourea in the thiotrifluoromethylation of alkenes.","Chemical science","2017","8","2","1195","1199","10.1039/c6sc02790c","","","1.5418","CuKα","","0.0326","0.0313","","0.0824","0.0812","0.0824","","","","","","0.9995","","","","has coordinates","196345","2020-10-21","18:00:00",""
"1544233","7.4653","0.0002","9.9343","0.0004","17.6618","0.0005","89.239","0.003","85.681","0.002","72.865","0.003","1248.09","0.07","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H22 F3 N3 O4 S2 -","- C26 H22 F3 N3 O4 S2 -","- C52 H44 F6 N6 O8 S4 -","2","1","","Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique","The dual role of thiourea in the thiotrifluoromethylation of alkenes.","Chemical science","2017","8","2","1195","1199","10.1039/c6sc02790c","","","1.5418","CuKα","","0.0363","0.0358","","0.0978","0.097","0.0978","","","","","","1.0039","","","","has coordinates","196345","2020-10-21","18:00:00",""
"1544234","15.2695","0.0004","5.9545","0.0002","19.0281","0.0007","90","","91.54","0.003","90","","1729.45","0.1","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H17 F3 N2 O S -","- C18 H17 F3 N2 O S -","- C72 H68 F12 N8 O4 S4 -","4","1","","Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique","The dual role of thiourea in the thiotrifluoromethylation of alkenes.","Chemical science","2017","8","2","1195","1199","10.1039/c6sc02790c","","","1.5418","CuKα","","0.1033","0.0976","","0.2648","0.258","0.2648","","","","","","0.9831","","","","has coordinates,has disorder","196345","2020-10-21","18:00:00",""
"1544235","6.05221","0.00008","17.0223","0.0003","19.5981","0.0003","90","","90","","90","","2019.05","0.05","217.05","0.1","217.05","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H25 N O3 -","- C22 H25 N O3 -","- C88 H100 N4 O12 -","4","1","","Lian, Xiangjin; Lin, Lili; Fu, Kai; Ma, Baiwei; Liu, Xiaohua; Feng, Xiaoming","A new approach to the asymmetric Mannich reaction catalyzed by chiral N,N'-dioxide-metal complexes.","Chemical science","2017","8","2","1238","1242","10.1039/c6sc03902b","","x-ray","1.54184","CuKα","","0.0546","0.0524","","","0.1425","0.147","","","","","","1.045","","","","has coordinates","196344","2020-10-21","18:00:00",""
"1544236","9.20362","0.00017","10.9688","0.0003","19.3712","0.0004","90","","100.345","0.002","90","","1923.79","0.08","295.1","0.5","295.1","0.5","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H26 N2 O2 -","- C22 H26 N2 O2 -","- C88 H104 N8 O8 -","4","2","","Lian, Xiangjin; Lin, Lili; Fu, Kai; Ma, Baiwei; Liu, Xiaohua; Feng, Xiaoming","A new approach to the asymmetric Mannich reaction catalyzed by chiral N,N'-dioxide-metal complexes.","Chemical science","2017","8","2","1238","1242","10.1039/c6sc03902b","","x-ray","1.54184","CuKα","","0.0558","0.0532","","","0.1488","0.1523","","","","","","1.043","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1544237","19.3566","0.0003","15.6297","0.0002","20.726","0.0003","90","","90","","90","","6270.4","0.16","180","2","180","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C64 H102 Dy2 O8 -","- C64 H102 Dy2 O8 -","- C256 H408 Dy8 O32 -","4","0.5","","Xiong, Jin; Ding, Hai-Yan; Meng, Yin-Shan; Gao, Chen; Zhang, Xue-Jing; Meng, Zhao-Sha; Zhang, Yi-Quan; Shi, Wei; Wang, Bing-Wu; Gao, Song","Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers.","Chemical science","2017","8","2","1288","1294","10.1039/c6sc03621j","","","0.71073","MoKα","","0.0385","0.0252","","","0.0539","0.0616","","","","","","1.142","","","","has coordinates","196356","2020-10-21","18:00:00",""
"1544238","19.3525","0.0005","15.6285","0.0003","20.6896","0.0005","90","","90","","90","","6257.6","0.3","180","2","180","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C64 H102 O8 Y2 -","- C64 H102 O8 Y2 -","- C256 H408 O32 Y8 -","4","0.5","","Xiong, Jin; Ding, Hai-Yan; Meng, Yin-Shan; Gao, Chen; Zhang, Xue-Jing; Meng, Zhao-Sha; Zhang, Yi-Quan; Shi, Wei; Wang, Bing-Wu; Gao, Song","Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers.","Chemical science","2017","8","2","1288","1294","10.1039/c6sc03621j","","","0.71073","MoKα","","0.0696","0.0373","","","0.0735","0.0831","","","","","","1.026","","","","has coordinates","196356","2020-10-21","18:00:00",""
"1544239","19.3419","0.0003","15.68151","0.00018","20.772","0.0003","90","","90","","90","","6300.36","0.15","180","2","180","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C64 H102 Gd2 O8 -","- C64 H102 Gd2 O8 -","- C256 H408 Gd8 O32 -","4","0.5","","Xiong, Jin; Ding, Hai-Yan; Meng, Yin-Shan; Gao, Chen; Zhang, Xue-Jing; Meng, Zhao-Sha; Zhang, Yi-Quan; Shi, Wei; Wang, Bing-Wu; Gao, Song","Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers.","Chemical science","2017","8","2","1288","1294","10.1039/c6sc03621j","","","0.71073","MoKα","","0.0373","0.0237","","","0.0471","0.0535","","","","","","1.138","","","","has coordinates","196356","2020-10-21","18:00:00",""
"1544247","14.7815","0.0005","9.0701","0.0003","21.2106","0.0008","90","","106.718","0.004","90","","2723.5","0.17","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","HOFTPE3N","","","- C26 H17 N3 O6 -","- C26 H17 N3 O6 -","- C104 H68 N12 O24 -","4","1","","Yu, Tao; Ou, Depei; Yang, Zhiyong; Huang, Qiuyi; Mao, Zhu; Chen, Junru; Zhang, Yi; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chi, Zhenguo","The HOF structures of nitrotetraphenylethene derivatives provide new insights into the nature of AIE and a way to design mechanoluminescent materials","Chem. Sci.","2017","8","2","1163","","10.1039/C6SC03177C","","","1.54184","CuKα","","0.0707","0.0572","","","0.1601","0.1729","","","","","","1.073","","","","has coordinates","191501","2020-10-21","18:00:00",""
"1544248","19.9155","0.0002","19.9155","0.0002","13.4286","0.0002","90","","90","","90","","5326.15","0.11","173","2","173","2","","","","","","","","4","P 42/n","-P 4bc","86","HOFTPE4N","","","- C26 H16 N4 O8 -","- C26 H16 N4 O8 -","- C208 H128 N32 O64 -","8","","","Yu, Tao; Ou, Depei; Yang, Zhiyong; Huang, Qiuyi; Mao, Zhu; Chen, Junru; Zhang, Yi; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chi, Zhenguo","The HOF structures of nitrotetraphenylethene derivatives provide new insights into the nature of AIE and a way to design mechanoluminescent materials","Chem. Sci.","2017","8","2","1163","","10.1039/C6SC03177C","","","1.54178","CuKα","","0.0644","0.0528","","","0.147","0.1594","","","","","","1.06","","","","has coordinates","191501","2020-10-21","18:00:00",""
"1544249","10.52308","0.00018","8.79827","0.00018","22.9441","0.0004","90","","95.4899","0.0016","90","","2114.53","0.07","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H18 N2 O4 -","- C26 H18 N2 O4 -","- C104 H72 N8 O16 -","4","1","","Yu, Tao; Ou, Depei; Yang, Zhiyong; Huang, Qiuyi; Mao, Zhu; Chen, Junru; Zhang, Yi; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chi, Zhenguo","The HOF structures of nitrotetraphenylethene derivatives provide new insights into the nature of AIE and a way to design mechanoluminescent materials","Chem. Sci.","2017","8","2","1163","","10.1039/C6SC03177C","","","1.54184","CuKα","","0.0458","0.0411","","","0.1123","0.1161","","","","","","1.063","","","","has coordinates","191501","2020-10-21","18:00:00",""
"1544257","23.272","0.004","9.7485","0.0017","37.173","0.006","90","","94.149","0.002","90","","8411","2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C37 H59 Na O6 Si4 -","- C37 H59 Na O6 Si4 -","- C296 H472 Na8 O48 Si32 -","8","1","","Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.","Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.","Chemical science","2017","8","2","1316","1328","10.1039/c6sc02390h","","","0.71073","MoKα","","0.0779","0.0465","","","0.1045","0.1178","","","","","","1.035","","","","has coordinates","196350","2020-10-21","18:00:00",""
"1544258","9.531","0.005","17.403","0.008","15.039","0.007","90","","90.873","0.006","90","","2494","2","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C16 H39 Li O6 Si3 -","- C16 H39 Li O6 Si3 -","- C64 H156 Li4 O24 Si12 -","4","1","","Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.","Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.","Chemical science","2017","8","2","1316","1328","10.1039/c6sc02390h","","","0.71073","MoKα","","0.2205","0.0762","","","0.1172","0.1585","","","","","","0.949","","","","has coordinates","196350","2020-10-21","18:00:00",""
"1544259","15.729","0.002","9.9209","0.0013","17.212","0.002","90","","90.3515","0.0014","90","","2685.8","0.6","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H39 Ge Na O6 Si3 -","- C15 H39 Ge Na O6 Si3 -","- C60 H156 Ge4 Na4 O24 Si12 -","4","1","","Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.","Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.","Chemical science","2017","8","2","1316","1328","10.1039/c6sc02390h","","","0.71073","MoKα","","0.0369","0.0266","","","0.0645","0.0682","","","","","","1.035","","","","has coordinates","196350","2020-10-21","18:00:00",""
"1544260","8.141","0.002","19.245","0.006","16.727","0.005","90","","90.528","0.004","90","","2620.6","1.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H39 Ge K O6 Si3 -","- C15 H39 Ge K O6 Si3 -","- C60 H156 Ge4 K4 O24 Si12 -","4","1","","Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.","Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.","Chemical science","2017","8","2","1316","1328","10.1039/c6sc02390h","","","0.71073","MoKα","","0.1094","0.096","","","0.2123","0.2175","","","","","","1.279","","","","has coordinates","196350","2020-10-21","18:00:00",""
"1544261","8.698","0.006","18.417","0.012","16.289","0.011","90","","90.2","0.01","90","","2609","3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C16 H39 K O6 Si3 -","- C16 H39 K O6 Si3 -","- C64 H156 K4 O24 Si12 -","4","1","","Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.","Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.","Chemical science","2017","8","2","1316","1328","10.1039/c6sc02390h","","","0.71073","MoKα","","0.1153","0.0699","","","0.1627","0.1863","","","","","","0.936","","","","has coordinates","196350","2020-10-21","18:00:00",""
"1544262","5.2167","0.0007","10.4562","0.0012","18.815","0.003","90","","90","","90","","1026.3","0.2","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","","Xu, Pan; Wang, Guoqiang; Wu, Zhongkai; li, Shuhua; Zhu, Chengjian","Rh(iii)-catalyzed double C‒H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis","Chem. Sci.","2017","8","2","1303","","10.1039/C6SC03888C","","","0.71073","MoKα","","0.0379","0.035","","","0.0828","0.0838","","","","","","1.146","","","","has coordinates","191528","2020-10-21","18:00:00",""
"1544277","10.0682","0.0002","13.5159","0.0002","14.7514","0.0002","90","","92.352","0.001","90","","2005.69","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H31 I O P2 -","- C17 H31 I O P2 -","- C68 H124 I4 O4 P8 -","4","1","","Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.","A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling","Chem. Sci.","2017","8","2","1463","","10.1039/C6SC03614G","","","1.54178","CuKα","","0.0465","0.0395","","","0.1013","0.1071","","","","","","1.078","","","","has coordinates,has disorder","191523","2020-10-21","18:00:00",""
"1544278","8.4848","0.0002","12.9532","0.0003","14.0671","0.0003","90","","105.04","0.001","90","","1493.09","0.06","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C14 H26 P2 -","- C14 H26 P2 -","- C56 H104 P8 -","4","1","","Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.","A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling","Chem. Sci.","2017","8","2","1463","","10.1039/C6SC03614G","","","1.54178","CuKα","","0.0421","0.0381","","","0.1018","0.1067","","","","","","1.074","","","","has coordinates","191523","2020-10-21","18:00:00",""
"1544279","23.5655","0.0016","10.2998","0.0007","20.9628","0.0014","90","","98.051","0.002","90","","5037.9","0.6","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H22 Cl6 I2 P2 -","- C14 H22 Cl6 I2 P2 -","- C112 H176 Cl48 I16 P16 -","8","1","","Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.","A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling","Chem. Sci.","2017","8","2","1463","","10.1039/C6SC03614G","","","0.71073","MoKα","","0.0248","0.0204","","","0.0482","0.0503","","","","","","1.046","","","","has coordinates,has disorder","191523","2020-10-21","18:00:00",""
"1544280","9.6408","0.0009","12.6202","0.0012","22.256","0.002","90","","90","","90","","2707.9","0.4","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H46 Ni O2 P2 -","- C27 H46 Ni O2 P2 -","- C108 H184 Ni4 O8 P8 -","4","1","","Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.","A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling","Chem. Sci.","2017","8","2","1463","","10.1039/C6SC03614G","","","0.71073","MoKα","","0.061","0.0477","","","0.1111","0.1182","","","","","","1.01","","","","has coordinates","191523","2020-10-21","18:00:00",""
"1544285","9.3816","0.0004","6.7781","0.0003","16.9307","0.0006","90","","99.5145","0.0011","90","","1061.8","0.08","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 N4 -","- C14 H10 N4 -","- C56 H40 N16 -","4","1","","Jash, Biswarup; Scharf, Philipp; Sandmann, Nikolas; Fonseca Guerra, Célia; Megger, Dominik A.; Müller, Jens","A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases.","Chemical science","2017","8","2","1337","1343","10.1039/c6sc03482a","","","0.71073","MoKα","","0.0617","0.047","","","0.1287","0.1397","","","","","","1.044","","","","has coordinates","196349","2020-10-21","18:00:00",""
"1544287","10.4706","0.0012","22.65","0.003","19.939","0.002","90","","98.7248","0.0016","90","","4674","0.9","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C50 H86 P3 Rh -","- C50 H86 P3 Rh -","- C200 H344 P12 Rh4 -","4","1","","Suga, Takuya; Saitou, Takanobu; Takaya, Jun; Iwasawa, Nobuharu","Mechanistic study of the rhodium-catalyzed carboxylation of simple aromatic compounds with carbon dioxide","Chem. Sci.","2017","8","2","1454","","10.1039/C6SC03838G","","","0.71075","MoKα","","0.0693","0.0567","","","0.1364","0.1462","","","","","","1.074","","","","has coordinates","191514","2020-10-21","18:00:00",""
"1544314","8.4616","0.0004","11.5086","0.0005","12.4957","0.0006","83.427","0.001","77.321","0.001","83.71","0.001","1174.89","0.09","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","BzPPh(O)-DTE","","- C26 H23 O P S2 -","- C26 H23 O P S2 -","- C52 H46 O2 P2 S4 -","2","1","","Wu, Nathan Man-Wai; Wong, Hok-Lai; Yam, Vivian Wing-Wah","Photochromic benzo[b]phosphole oxide with excellent thermal irreversibility and fatigue resistance in the thin film solid state via direct attachment of dithienyl units to the weakly aromatic heterocycle","Chem. Sci.","2017","8","2","1309","","10.1039/C6SC02928K","","","0.71073","MoKα","","0.0557","0.0443","","","0.1143","0.1232","","","","","","1.025","","","","has coordinates","191511","2020-10-21","18:00:00",""
"1544315","5.7992","0.0005","11.4342","0.0009","24.017","0.002","90","","90","","90","","1592.5","0.2","123","","123","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H19 Fe N O -","- C20 H19 Fe N O -","- C80 H76 Fe4 N4 O4 -","4","1","","Yang, Lei; Melot, Romain; Neuburger, Markus; Baudoin, Olivier","Palladium(0)-catalyzed asymmetric C(sp(3))-H arylation using a chiral binol-derived phosphate and an achiral ligand.","Chemical science","2017","8","2","1344","1349","10.1039/c6sc04006c","","","1.34143","GaKα","","0.0496","0.0428","","0.0542","0.0511","0.0498","","","","","","1.0725","","","","has coordinates","196348","2020-10-21","18:00:00",""
"1544316","9.7138","0.0005","9.7138","0.0005","33.882","0.002","90","","90","","120","","2768.7","0.3","123","","123","","","","","","","","","5","P 32","P 32","145","","","","- C22 H21 Fe N O3 -","- C22 H21 Fe N O3 -","- C132 H126 Fe6 N6 O18 -","6","2","","Yang, Lei; Melot, Romain; Neuburger, Markus; Baudoin, Olivier","Palladium(0)-catalyzed asymmetric C(sp(3))-H arylation using a chiral binol-derived phosphate and an achiral ligand.","Chemical science","2017","8","2","1344","1349","10.1039/c6sc04006c","","","1.34143","GaKα","","0.0399","0.0357","","0.0444","0.0391","0.0402","","","","","","1.075","","","","has coordinates","196348","2020-10-21","18:00:00",""
"1544356","9.091","0.0003","18.1061","0.0007","20.6924","0.0007","90","","90","","90","","3406","0.2","110","2","110.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C33 H46 Br N O5 Si -","- C33 H46 Br N O5 Si -","- C132 H184 Br4 N4 O20 Si4 -","4","1","","Abbasov, Mikail E.; Hudson, Brandi M.; Tantillo, Dean J.; Romo, Daniel","Stereodivergent, Diels‒Alder-initiated organocascades employing α,β-unsaturated acylammonium salts: scope, mechanism, and application","Chem. Sci.","2017","8","2","1511","","10.1039/C6SC04273B","","","1.54178","CuKα","","0.0423","0.0328","","","0.0707","0.0774","","","","","","1.126","","","","has coordinates","191510","2020-10-21","18:00:00",""
"1544357","8.8396","0.0003","17.5572","0.0007","11.6494","0.0004","90","","94.347","0.002","90","","1802.77","0.11","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H21 Br N2 O3 -","- C18 H21 Br N2 O3 -","- C72 H84 Br4 N8 O12 -","4","2","","Sadhukhan, Arghya; Hobbs, Melanie C.; Meijer, Anthony J. H. M.; Coldham, Iain","Highly enantioselective metallation‒substitution alpha to a chiral nitrile","Chem. Sci.","2017","8","2","1436","","10.1039/C6SC03712G","","","1.54178","CuKα","","0.1283","0.0825","","","0.2026","0.2326","","","","","","1.022","","","","has coordinates","191521","2020-10-21","18:00:00",""
"1544369","11.727","0.002","11.727","","20.29","0.003","90","","90","","120","","2416.5","0.5","127","2","127","2","","","","","","","","8","P -3","-P 3","147","","","","- C60 H72 Br2 F48 I6 K2 N4 O12 -","- C59.964 H72 Br2 F48 I6 K2 N4 O12 -","- C59.964 H72 Br2 F48 I6 K2 N4 O12 -","1","0.166667","","Kumar, Vijith; Pilati, Tullio; Terraneo, Giancarlo; Meyer, Franck; Metrangolo, Pierangelo; Resnati, Giuseppe","Halogen bonded Borromean networks by design: topology invariance and metric tuning in a library of multi-component systems","Chem. Sci.","2017","8","3","1801","","10.1039/C6SC04478F","","","0.71073","MoKα","","0.0419","0.0337","","","0.0887","0.0903","","","","","","1.099","","","","has coordinates,has disorder","193741","2020-10-21","18:00:00",""
"1544385","35.1845","0.0011","14.8561","0.0002","31.0855","0.0008","90","","101.739","0.003","90","","15908.7","0.7","100","0.1","100","0.1","","","","","","","","8","C 1 2 1","C 2y","5","","","","- C114.7 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6 -","- C114.69 H129.66 Br0.465 Cl3.141 I12 N24 O0.93 Zn6 -","- C458.76 H518.64 Br1.86 Cl12.564 I48 N96 O3.72 Zn24 -","4","1","","Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia","Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method","Chem. Sci.","2017","8","2","1547","","10.1039/C6SC04288K","","x-ray","1.54184","CuKα","","0.0762","0.0542","","","0.165","0.1894","","","","","","1.027","","","","has coordinates,has disorder","191509","2020-10-21","18:00:00",""
"1544386","35.2593","0.0005","14.8434","0.0001","31.0697","0.0004","90","","101.611","0.001","90","","15928.1","0.3","93","2","93","2","","","","","","","","8","C 1 2 1","C 2y","5","","Cycloelatanene B with ZnI2-TPT crystalline sponge","","- C118.68 H134.52 Br0.86 Cl0.86 I12 N24 O1.71 Zn6 -","- C118.68 H134.52 Br0.8549 Cl0.8549 I12 N24 O1.7098 Zn6 -","- C474.718 H538.08 Br3.4196 Cl3.4196 I48 N96 O6.8392 Zn24 -","4","1","","Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia","Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method","Chem. Sci.","2017","8","2","1547","","10.1039/C6SC04288K","","","0.71073","MoKα","","0.0435","0.034","","","0.0937","0.0997","","","","","","1.034","","","","has coordinates,has disorder","191509","2020-10-21","18:00:00",""
"1544404","24.5647","0.0002","8.4279","0.0001","16.8859","0.0001","90","","91.172","0.001","90","","3495.14","0.05","120","2","119.96","0.13","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C37 H36 Cl F5 N4 O2 U -","- C37 H36 Cl F5 N4 O2 U -","- C148 H144 Cl4 F20 N16 O8 U4 -","4","1","","Pankhurst, James R.; Bell, Nicola L.; Zegke, Markus; Platts, Lucy N.; Lamfsus, Carlos Alvarez; Maron, Laurent; Natrajan, Louise S.; Sproules, Stephen; Arnold, Polly L.; Love, Jason B.","Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin.","Chemical science","2017","8","1","108","116","10.1039/c6sc02912d","","","1.54184","CuKα","","0.0273","0.027","","","0.0677","0.068","","","","","","1.038","","","","has coordinates","196309","2020-10-21","18:00:00",""
"1544405","14.486","0.005","30.377","0.005","12.092","0.005","90","0.005","107.081","0.005","90","0.005","5086","3","120","2","120","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C51 H50 Cl3 F5 N4 O2 Ti2 U -","- C51 H50 Cl3 F5 N4 O2 Ti2 U -","- C204 H200 Cl12 F20 N16 O8 Ti8 U4 -","4","1","","Pankhurst, James R.; Bell, Nicola L.; Zegke, Markus; Platts, Lucy N.; Lamfsus, Carlos Alvarez; Maron, Laurent; Natrajan, Louise S.; Sproules, Stephen; Arnold, Polly L.; Love, Jason B.","Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin.","Chemical science","2017","8","1","108","116","10.1039/c6sc02912d","","","1.54184","CuKα","","0.0843","0.0561","","","0.101","0.1115","","","","","","1.063","","","","has coordinates","196309","2020-10-21","18:00:00",""
"1544406","16.0945","0.0002","28.2241","0.0004","19.2594","0.0003","90","","105.247","0.002","90","","8440.7","0.2","170","","170","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C37 H38 Cl Co F5 N4 O2.5 U -","- C37 H38 Cl Co F5 N4 O2.5 U -","- C296 H304 Cl8 Co8 F40 N32 O20 U8 -","8","2","","Pankhurst, James R.; Bell, Nicola L.; Zegke, Markus; Platts, Lucy N.; Lamfsus, Carlos Alvarez; Maron, Laurent; Natrajan, Louise S.; Sproules, Stephen; Arnold, Polly L.; Love, Jason B.","Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin.","Chemical science","2017","8","1","108","116","10.1039/c6sc02912d","","x-ray","0.71073","MoKα","","0.0451","0.0334","","","0.0711","0.0757","","","","","","1.069","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1544443","9.6533","0.0002","13.2733","0.0003","15.1062","0.0003","90","","90.485","0.002","90","","1935.51","0.07","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","SHB2t","","- C24 H16 O2 S2 -","- C24 H16 O2 S2 -","- C96 H64 O8 S8 -","4","1","","Xu, Bingjia; Wu, Haozhong; Chen, Junru; Yang, Zhan; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Aldred, Matthew","White-light emission from a single heavy atom-free molecule with room temperature phosphorescence, mechanochromism and thermochromism","Chem. Sci.","2017","8","3","1909","","10.1039/C6SC03038F","","","1.54178","CuKα","","0.0467","0.0374","","","0.0987","0.106","","","","","","1.044","","","","has coordinates","193734","2020-10-21","18:00:00",""
"1544444","9.3865","0.0003","12.1945","0.0003","26.4154","0.0006","90","","94.268","0.002","90","","3015.22","0.14","294.83","0.1","294.83","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","SDB2t","","- C37 H24 Cl2 O2 S3 -","- C37 H24 Cl2 O2 S3 -","- C148 H96 Cl8 O8 S12 -","4","0.5","","Xu, Bingjia; Wu, Haozhong; Chen, Junru; Yang, Zhan; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Aldred, Matthew","White-light emission from a single heavy atom-free molecule with room temperature phosphorescence, mechanochromism and thermochromism","Chem. Sci.","2017","8","3","1909","","10.1039/C6SC03038F","","","1.54178","CuKα","","0.0469","0.037","","","0.0928","0.0992","","","","","","1.028","","","","has coordinates","193734","2020-10-21","18:00:00",""
"1544458","6.98145","0.00013","21.3099","0.0004","8.10016","0.00014","90","","97.9679","0.0017","90","","1193.46","0.04","100","0.3","100","0.3","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H11 Cl N2 O5 -","- C11 H11 Cl N2 O5 -","- C44 H44 Cl4 N8 O20 -","4","1","","Liang, Jun; Chen, Rui-Ping; Wang, Xiu-Yun; Liu, Tao-Tao; Wang, Xu-Sheng; Huang, Yuan-Biao; Cao, Rong","Postsynthetic ionization of an imidazole-containing metal-organic framework for the cycloaddition of carbon dioxide and epoxides.","Chemical science","2017","8","2","1570","1575","10.1039/c6sc04357g","","x-ray","1.54184","CuKα","","0.0306","0.0285","","","0.0746","0.0758","","","","","","1.044","","","","has coordinates","196353","2020-10-21","18:00:00",""
"1544462","9.067","0.005","9.572","0.004","14.08","0.007","89.833","0.015","82.205","0.018","85.541","0.016","1207","1","100","","100","","","","","","","","","4","P -1","-P 1","2","","ysl-cycloaddition-pro-Allyl","","- C27 H32 N2 O7 -","- C27 H32 N2 O7 -","- C54 H64 N4 O14 -","2","1","","Yang, Shouliang; Sankar, Kuppusamy; Skepper, Colin K.; Barker, Timothy J.; Lukesh, 3rd, John C; Brody, Daniel M.; Brütsch, Manuela M; Boger, Dale L.","Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity.","Chemical science","2017","8","2","1560","1569","10.1039/C6SC04146A","","x-ray","0.71073","MoKα","","0.0643","0.0424","","","0.0966","0.1092","","","","","","1.034","","","","has coordinates","193729","2020-10-21","18:00:00",""
"1544463","7.8529","0.0008","15.3187","0.0015","20.944","0.002","90","","90","","90","","2519.5","0.4","298.15","","298.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","ysl-acid-unnatural","","- C25 H32 Cl2 N2 O6 -","- C25 H32 Cl2 N2 O6 -","- C100 H128 Cl8 N8 O24 -","4","1","","Yang, Shouliang; Sankar, Kuppusamy; Skepper, Colin K.; Barker, Timothy J.; Lukesh, 3rd, John C; Brody, Daniel M.; Brütsch, Manuela M; Boger, Dale L.","Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity.","Chemical science","2017","8","2","1560","1569","10.1039/C6SC04146A","","x-ray","1.54178","CuKα","","0.095","0.0631","","","0.1638","0.1842","","","","","","1.027","","","","has coordinates,has disorder","193729","2020-10-21","18:00:00",""
"1544464","27.2685","0.0008","27.2685","0.0008","7.6863","0.0003","90","","90","","90","","5715.3","0.3","100","","100","","","","","","","","","4","I 4","I 4","79","","ysl-518-OBn-natural","","- C31 H38 N2 O5 -","- C31 H38 N2 O5 -","- C248 H304 N16 O40 -","8","1","","Yang, Shouliang; Sankar, Kuppusamy; Skepper, Colin K.; Barker, Timothy J.; Lukesh, 3rd, John C; Brody, Daniel M.; Brütsch, Manuela M; Boger, Dale L.","Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity.","Chemical science","2017","8","2","1560","1569","10.1039/C6SC04146A","","x-ray","1.54178","CuKα","","0.0764","0.051","","","0.1246","0.1399","","","","","","1.027","","","","has coordinates,has disorder","193729","2020-10-21","18:00:00",""
"1544465","8.9658","0.0001","14.5779","0.0002","17.7311","0.0003","90","","90","","90","","2317.5","0.06","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","ysl-cycloaddition-pro-CO2Me-unnatural","","- C25 H30 N2 O7 -","- C25 H30 N2 O7 -","- C100 H120 N8 O28 -","4","1","","Yang, Shouliang; Sankar, Kuppusamy; Skepper, Colin K.; Barker, Timothy J.; Lukesh, 3rd, John C; Brody, Daniel M.; Brütsch, Manuela M; Boger, Dale L.","Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity.","Chemical science","2017","8","2","1560","1569","10.1039/C6SC04146A","","x-ray","1.54178","CuKα","","0.0305","0.0291","","","0.0714","0.0725","","","","","","1.046","","","","has coordinates","193729","2020-10-21","18:00:00",""
"1544481","5.0603","0.0008","21.361","0.004","17.169","0.003","90","","96.419","0.004","90","","1844.2","0.6","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H15 Br Cl2 O S -","- C20 H15 Br Cl2 O S -","- C80 H60 Br4 Cl8 O4 S4 -","4","1","","Chen, Dengfeng; Feng, Qingyuan; Yang, Yunqin; Cai, Xu-Min; Wang, Fei; Huang, Shenlin","Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.","Chemical science","2017","8","2","1601","1606","10.1039/c6sc04504a","","","0.71073","MoKα","","0.033","0.0285","","","0.0708","0.0732","","","","","","1.039","","","","has coordinates","196358","2020-10-21","18:00:00",""
"1544482","18.742","0.002","15.6215","0.0019","13.97","0.0015","90","","98.216","0.004","90","","4048.1","0.8","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H16 Cl N O3 S -","- C24 H16 Cl N O3 S -","- C192 H128 Cl8 N8 O24 S8 -","8","2","","Chen, Dengfeng; Feng, Qingyuan; Yang, Yunqin; Cai, Xu-Min; Wang, Fei; Huang, Shenlin","Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.","Chemical science","2017","8","2","1601","1606","10.1039/c6sc04504a","","","0.71073","MoKα","","0.0982","0.0568","","","0.1283","0.1457","","","","","","1.017","","","","has coordinates","196358","2020-10-21","18:00:00",""
"1544483","6.0792","0.0009","14.673","0.002","23.976","0.004","90","","91.386","0.004","90","","2138","0.6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H8.5 F1.5 O2 S -","- C11 H8.5 F1.5 O2 S -","- C88 H68 F12 O16 S8 -","8","2","","Chen, Dengfeng; Feng, Qingyuan; Yang, Yunqin; Cai, Xu-Min; Wang, Fei; Huang, Shenlin","Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.","Chemical science","2017","8","2","1601","1606","10.1039/c6sc04504a","","","0.71076","MoKα","","0.0992","0.064","","","0.1398","0.1567","","","","","","1.043","","","","has coordinates,has disorder","204121","2020-10-21","18:00:00",""
"1544510","7.8768","0.0001","8.0811","0.0001","8.6738","0.0006","68.1","0.005","66.086","0.005","61.433","0.004","432.1","0.04","93","","93","","","","","","","","","6","P -1","-P 1","2","Ir(pyalk)2Cl2, ""purple isomer""","trans-Cl, trans-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)","","- C16 H20 Cl2 Ir N2 O2 -","- C16 H20 Cl2 Ir N2 O2 -","- C16 H20 Cl2 Ir N2 O2 -","1","0.5","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","1.54187","CuKα","","0.0334","0.0334","","","0.082","0.082","","","","","","1.063","","","","has coordinates","196354","2020-10-21","18:00:00",""
"1544511","16.9129","0.0003","16.9129","0.0003","25.3688","0.0018","90","","90","","90","","7256.6","0.5","93","","93","","","","","","","","","6","I 41/a","-I 4ad","88","Ir(pyalk)2Cl2, ""maroon isomer""","trans-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)","","- C16 H20 Cl2 Ir N2 O2 -","- C16 H20 Cl2 Ir N2 O2 -","- C256 H320 Cl32 Ir16 N32 O32 -","16","","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","1.54187","CuKα","","0.0239","0.0234","","","0.0516","0.0519","","","","","","1.036","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1544512","8.8884","0.0003","9.6675","0.0003","12.5862","0.0009","95.132","0.007","109.482","0.008","110.349","0.008","929.79","0.12","93","2","93","2","","","","","","","","6","P -1","-P 1","2","Ir(pyalk)(Hpyalk)Cl2, red isomer","Hydrogen cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridate(III)","","- C16 H23 Cl2 Ir N2 O3 -","- C16 H23 Cl2 Ir N2 O3 -","- C32 H46 Cl4 Ir2 N4 O6 -","2","1","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","0.71073","MoKα","","0.0183","0.0171","","","0.0444","0.0452","","","","","","0.881","","","","has coordinates,has disorder","196354","2020-10-21","18:00:00",""
"1544513","7.9001","0.0001","18.4626","0.0003","14.3136","0.001","90","","95.04","0.007","90","","2079.66","0.15","93","2","93","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Ir(pyalk)2Cl2, ""green isomer""","cis-Cl, cis-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)","","- C18 H24 Cl2 Ir N2 O3 -","- C18 H24 Cl2 Ir N2 O3 -","- C72 H96 Cl8 Ir4 N8 O12 -","4","1","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","1.54178","CuKα","","0.0307","0.0284","","","0.0681","0.07","","","","","","1.061","","","","has coordinates,has disorder","196354","2020-10-21","18:00:00",""
"1544514","8.7599","0.0002","15.6388","0.0003","15.6017","0.0011","90","","98.373","0.007","90","","2114.56","0.17","93","","93","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Ir(pyalk)2Cl2, ""red isomer""","cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)","","- C17 H22 Cl4 Ir N2 O2 -","- C17 H22 Cl4 Ir N2 O2 -","- C68 H88 Cl16 Ir4 N8 O8 -","4","1","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","0.71075","MoKα","","0.0235","0.0203","","","0.0409","0.0418","","","","","","1.061","","","","has coordinates","196354","2020-10-21","18:00:00",""
"1544515","9.044","0.007","13.823","0.009","17.039","0.013","90","0.016","95.227","0.013","90","0.019","2121","3","496","2","93","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Ir(pyalk)(Hpyalk)Cl2, green isomer","Hydrogen cis-Cl, cis-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridate(III)","","- C33 H48 Cl6 Ir2 N4 O6 -","- C33 H48 Cl6 Ir2 N4 O6 -","- C66 H96 Cl12 Ir4 N8 O12 -","2","0.5","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","0.71075","MoKα","","0.0547","0.0448","","","0.1334","0.1464","","","","","","1.168","","","","has coordinates,has disorder","196354","2020-10-21","18:00:00",""
"1544516","8.4303","0.0002","13.4446","0.0003","14.3559","0.001","74.431","0.005","85.859","0.006","81.771","0.006","1550.31","0.13","93","2","93","2","","","","","","","","7","P -1","-P 1","2","Na[Ir(pyalk)Cl4]","Sodium (2-{pyridin-2-yl}propan-2-olato)-tetrachloro-iridium(IV)","","- C8 H15 Cl4 Ir N Na O3.5 -","- C8 H15 Cl4 Ir N Na O3.5 -","- C32 H60 Cl16 Ir4 N4 Na4 O14 -","4","2","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","0.71075","MoKα","","0.0348","0.0306","","","0.0559","0.0586","","","","","","1.094","","","","has coordinates","282761","2023-04-20","06:46:01",""
"1544517","14.9782","0.0004","15.0278","0.0003","17.4463","0.0012","90","","90","","90","","3927","0.3","93","2","93","","","","","","","","","6","P b c a","-P 2ac 2ab","61","Ir(pyalk)2Cl2, ""yellow isomer""","cis-Cl, trans-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)","","- C33 H42 Cl6 Ir2 N4 O4 -","- C33 H42 Cl6 Ir2 N4 O4 -","- C132 H168 Cl24 Ir8 N16 O16 -","4","0.5","","Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.","A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.","Chemical science","2017","8","2","1642","1652","10.1039/c6sc03758e","","","0.71073","MoKα","","0.0439","0.0369","","","0.0961","0.1013","","","","","","0.903","","","","has coordinates,has disorder","196354","2020-10-21","18:00:00",""
"1544536","8.8078","0.0018","9.5713","0.0019","23.675","0.005","90","","90","","90","","1995.9","0.7","173.15","","173.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C24 H18 Br N O3 -","- C24 H18 Br N O3 -","- C96 H72 Br4 N4 O12 -","4","1","","Chen, Xiang-Yu; Chen, Kun-Quan; Sun, De-Qun; Ye, Song","N-Heterocyclic carbene-catalyzed oxidative [3 + 2] annulation of dioxindoles and enals: cross coupling of homoenolate and enolate.","Chemical science","2017","8","3","1936","1941","10.1039/c6sc04135c","","","0.71073","MoKα","","0.0304","0.029","","","0.0664","0.0671","","","","","","1.094","","","","has coordinates","196372","2020-10-21","18:00:00",""
"1544554","6.657","0.002","34.537","0.013","19.811","0.008","90","","90","","90","","4555","3","93","","93","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","5-(tert-butyldimethylsilyl)-10-(trimethylsilyl)dibenzo[a,e]pentalene","","- C25 H32 Si2 -","- C25 H32 Si2 -","- C200 H256 Si16 -","8","1","","Takahashi, Keisuke; Ito, Shingo; Shintani, Ryo; Nozaki, Kyoko","Selective synthesis of unsymmetric dibenzo[a,e]pentalenes by a rhodium-catalysed stitching reaction.","Chemical science","2017","8","1","101","107","10.1039/c6sc04560j","","","0.71075","MoKα","","0.114","0.0987","","","0.2249","0.2401","","","","","","1.318","","","","has coordinates","196310","2020-10-21","18:00:00",""
"1544555","15.291","0.008","11.701","0.006","14.17","0.008","90","","93.057","0.007","90","","2532","2","93","","93","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5-(tert-Butyldimethylsilyl)-12-(trimethylsilyl)benzo[a]naphtho[2,3-e]pentalene","","- C29 H34 Si2 -","- C29 H34 Si2 -","- C116 H136 Si8 -","4","1","","Takahashi, Keisuke; Ito, Shingo; Shintani, Ryo; Nozaki, Kyoko","Selective synthesis of unsymmetric dibenzo[a,e]pentalenes by a rhodium-catalysed stitching reaction.","Chemical science","2017","8","1","101","107","10.1039/c6sc04560j","","","0.71075","MoKα","","0.0922","0.0772","","","0.1967","0.2171","","","","","","1.168","","","","has coordinates","196310","2020-10-21","18:00:00",""
"1544556","7.221","0.003","11.79","0.005","16.389","0.009","110.915","0.01","93.663","0.016","94.99","0.02","1291.6","1.1","93","","93","","","","","","","","","5","P -1","-P 1","2","","5-(tert-Butyldimethylsilyl)-3-(dimethylamino)-8-nitro-10-(trimethylsilyl)dibenzo[a,e]pentalene","","- C27 H36 N2 O2 Si2 -","- C27 H36 N2 O2 Si2 -","- C54 H72 N4 O4 Si4 -","2","1","","Takahashi, Keisuke; Ito, Shingo; Shintani, Ryo; Nozaki, Kyoko","Selective synthesis of unsymmetric dibenzo[a,e]pentalenes by a rhodium-catalysed stitching reaction.","Chemical science","2017","8","1","101","107","10.1039/c6sc04560j","","","0.71075","MoKα","","0.1298","0.0765","","","0.1805","0.2282","","","","","","1.074","","","","has coordinates","196310","2020-10-21","18:00:00",""
"1544557","6.5595","0.0009","41.849","0.003","6.9922","0.0005","90","","94.939","0.008","90","","1912.3","0.3","97.3","","97.3","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H11 F8 N3 O -","- C23 H11 F8 N3 O -","- C92 H44 F32 N12 O4 -","4","1","","Lin, Heyang; Chang, Xueping; Yan, Dongpeng; Fang, Wei-Hai; Cui, Ganglong","Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study.","Chemical science","2017","8","3","2086","2090","10.1039/c6sc04354b","","","0.7107","MoKα","","0.092","0.0642","","","0.1307","0.1452","","","","","","1.09","","","","has coordinates","196365","2020-10-21","18:00:00",""
"1544558","15.842","0.008","5.698","0.0005","16.7517","0.0015","90","","94.72","0.02","90","","1507","0.8","97.2","0.1","97.2","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H22 F4 I2 N6 O2 -","- C32 H22 F4 I2 N6 O2 -","- C64 H44 F8 I4 N12 O4 -","2","0.5","","Lin, Heyang; Chang, Xueping; Yan, Dongpeng; Fang, Wei-Hai; Cui, Ganglong","Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study.","Chemical science","2017","8","3","2086","2090","10.1039/c6sc04354b","","x-ray","0.71073","MoKα","","0.0399","0.0332","","","0.0705","0.0753","","","","","","1.028","","","","has coordinates","196365","2020-10-21","18:00:00",""
"1544602","11.3281","0.0006","24.0698","0.0013","13.5639","0.0006","90","","110.91","0.002","90","","3454.8","0.3","100","","100","","","","","","","","see text","7","P 1 21/c 1","-P 2ybc","14","","","","- C56 H72 F12 N4 O2 Si2 Zn2 -","- C56 H72 F12 N4 O2 Si2 Zn2 -","- C112 H144 F24 N8 O4 Si4 Zn4 -","2","0.5","","Reiter, M.; Vagin, S.; Kronast, A.; Jandl, C.; Rieger, B.","A Lewis acid β-diiminato-zinc-complex as all-rounder for co- and terpolymerisation of various epoxides with carbon dioxide","Chem. Sci.","2017","8","3","1876","","10.1039/C6SC04477H","","x-ray","0.71073","MoKα","","0.0316","0.0283","","","0.0692","0.0708","","","","","","1.041","","","","has coordinates,has disorder","211179","2020-10-21","18:00:00",""
"1544603","10.5225","0.0011","11.8495","0.0013","16.4988","0.0018","91.643","0.005","107.641","0.005","115.266","0.004","1742.8","0.3","100","","100","","","","","","","","see text","6","P -1","-P 1","2","","","","- C31 H45 F6 N3 Si2 Zn -","- C31 H45 F6 N3 Si2 Zn -","- C62 H90 F12 N6 Si4 Zn2 -","2","1","","Reiter, M.; Vagin, S.; Kronast, A.; Jandl, C.; Rieger, B.","A Lewis acid β-diiminato-zinc-complex as all-rounder for co- and terpolymerisation of various epoxides with carbon dioxide","Chem. Sci.","2017","8","3","1876","","10.1039/C6SC04477H","","x-ray","0.71073","MoKα","","0.0418","0.0364","","","0.0955","0.0991","","","","","","1.053","","","","has coordinates","211179","2020-10-21","18:00:00",""
"1544629","19.4453","0.0005","15.7177","0.0002","23.5873","0.0007","90","","109.174","0.003","90","","6809.2","0.3","140","0.2","140","0.2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C56 H68 B4 Cl8 Fe2 N14 O12 -","- C56 H68 B4 Cl8.0001 Fe2 N14 O12 -","- C224 H272 B16 Cl32.0004 Fe8 N56 O48 -","4","1","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.1089","0.0848","","","0.176","0.1888","","","","","","1.042","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544630","8.4174","0.0008","19.6607","0.0014","20.1792","0.0015","60.961","0.008","79.048","0.008","87.787","0.007","2860.9","0.5","140","0.2","140","0.2","","","","","","","","7","P -1","-P 1","2","","","","- C43 H54 B4 Cl6 Fe2 N14 O12 -","- C43 H54 B4 Cl6 Fe2 N14 O12 -","- C86 H108 B8 Cl12 Fe4 N28 O24 -","2","1","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.11","0.0813","","","0.1745","0.194","","","","","","1.045","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544631","20.2193","0.0012","20.6255","0.0011","21.5175","0.0012","63.61","0.005","76.958","0.005","85.618","0.005","7828.1","0.9","140","0.1","140","0.1","","","","","","","","8","P -1","-P 1","2","","","","- C226 H267 B20 F16 Fe8 N65 O48 Pd2 -","- C226 H267 B20 F16 Fe8 N65 O48 Pd2 -","- C226 H267 B20 F16 Fe8 N65 O48 Pd2 -","1","0.5","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.1212","0.0958","","","0.2057","0.222","","","","","","0.999","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544632","41.2884","0.0009","14.0841","0.0004","54.0058","0.0015","90","","97.789","0.002","90","","31115.2","1.4","140","","140","","","","","","","","","8","P 1 2/c 1","-P 2yc","13","","","","- C160 H192 B20 F16 Fe8 N56 O48 Pd2 -","- C160 H192 B20 F16 Fe8 N56 O48 Pd2 -","- C640 H768 B80 F64 Fe32 N224 O192 Pd8 -","4","1","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.2129","0.1467","","","0.2909","0.3321","","","","","","0.995","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544633","21.3764","0.0008","21.4422","0.0009","23.5362","0.001","105.44","0.004","91.132","0.003","90.267","0.003","10396.1","0.8","140","0.1","140","0.1","","","","","","","","9","P -1","-P 1","2","","","","- C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.5 -","- C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.5 -","- C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.5 -","1","0.5","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.1317","0.0979","","","0.2092","0.2274","","","","","","1.002","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544634","20.6996","0.0019","21.9894","0.001","23.0916","0.0012","96.416","0.004","91.4","0.006","109.195","0.006","9843.2","1.2","140","0.1","140","0.1","","","","","","","","8","P -1","-P 1","2","","","","- C244 H264 B20 F16 Fe8 N56 O56 Pd2 -","- C244 H264 B20 F16 Fe8 N56 O56 Pd2 -","- C244 H264 B20 F16 Fe8 N56 O56 Pd2 -","1","0.5","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.2287","0.1499","","","0.2913","0.3359","","","","","","1.063","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544635","17.5471","0.00008","17.5471","0.00008","62.6742","0.0005","90","","90","","90","","19297.4","0.2","140","0.1","140","0.1","","","","","","","","8","P 4/m n c","-P 4 2n","128","","","","- C264 H306 B20 F16 Fe8 N62 O56 Pd2 -","- C264 H306 B20 F16 Fe8 N62 O56 Pd2 -","- C528 H612 B40 F32 Fe16 N124 O112 Pd4 -","2","0.125","","Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay","PdII2L4-type coordination cages up to three nanometers in size","Chem. Sci.","2017","8","3","1901","","10.1039/C6SC04732G","","x-ray","1.54184","CuKα","","0.0673","0.0653","","","0.1649","0.1667","","","","","","1.02","","","","has coordinates,has disorder","193752","2020-10-21","18:00:00",""
"1544644","14.8643","0.0004","19.384","0.0003","24.2728","0.0007","90","","107.004","0.003","90","","6688","0.3","150.02","0.1","150.02","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","2-Y","","- C70 H83 Sb4 Y3 -","- C70 H83 Sb4 Y3 -","- C280 H332 Sb16 Y12 -","4","1","","Pugh, Thomas; Chilton, Nicholas F.; Layfield, Richard A.","Antimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.","Chemical science","2017","8","3","2073","2080","10.1039/c6sc04465d","","","0.71073","MoKα","","0.0693","0.0459","","","0.0773","0.0868","","","","","","1.009","","","","has coordinates,has disorder","196364","2020-10-21","18:00:00",""
"1544645","14.8968","0.0003","19.3308","0.0004","24.2616","0.0005","90","","106.568","0.002","90","","6696.5","0.2","150.02","0.1","150.02","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","2-Dy","","- C70 H83 Dy3 Sb4 -","- C70 H83 Dy3 Sb4 -","- C280 H332 Dy12 Sb16 -","4","1","","Pugh, Thomas; Chilton, Nicholas F.; Layfield, Richard A.","Antimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.","Chemical science","2017","8","3","2073","2080","10.1039/c6sc04465d","","","0.71073","MoKα","","0.0411","0.0349","","","0.0581","0.0615","","","","","","1.016","","","","has coordinates,has disorder","196364","2020-10-21","18:00:00",""
"1544646","15.113","0.0002","18.7437","0.0002","24.0965","0.0003","90","","103.339","0.001","90","","6641.75","0.14","150.01","0.1","150.01","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","1-Dy","","- C70 H83 Dy3 Sb3 -","- C70 H83 Dy3 Sb3 -","- C280 H332 Dy12 Sb12 -","4","1","","Pugh, Thomas; Chilton, Nicholas F.; Layfield, Richard A.","Antimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.","Chemical science","2017","8","3","2073","2080","10.1039/c6sc04465d","","","0.71073","MoKα","","0.0303","0.0282","","","0.0635","0.0648","","","","","","1.027","","","","has coordinates,has disorder","196364","2020-10-21","18:00:00",""
"1544647","15.1052","0.0002","18.7715","0.0002","24.1263","0.0003","90","","103.437","0.001","90","","6653.68","0.14","150.02","0.11","150.02","0.11","","","","","","","","4","C 1 c 1","C -2yc","9","","1-Y","","- C70 H83 Sb3 Y3 -","- C70 H83 Sb3 Y3 -","- C280 H332 Sb12 Y12 -","4","1","","Pugh, Thomas; Chilton, Nicholas F.; Layfield, Richard A.","Antimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.","Chemical science","2017","8","3","2073","2080","10.1039/c6sc04465d","","","0.71073","MoKα","","0.0241","0.0213","","","0.0445","0.0455","","","","","","1.031","","","","has coordinates,has disorder","196364","2020-10-21","18:00:00",""
"1544648","5.174","0.0002","7.9835","0.0004","11.2694","0.0005","88.921","0.004","79.679","0.004","73.714","0.004","439.35","0.04","150.01","0.13","150.01","0.13","","","","","","","","3","P -1","-P 1","2","","Dimesityldistibine","","- C18 H24 Sb2 -","- C18 H24 Sb2 -","- C18 H24 Sb2 -","1","0.5","","Pugh, Thomas; Chilton, Nicholas F.; Layfield, Richard A.","Antimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.","Chemical science","2017","8","3","2073","2080","10.1039/c6sc04465d","","","0.71073","MoKα","","0.0308","0.0236","","","0.0516","0.0548","","","","","","1.049","","","","has coordinates,has disorder","196364","2020-10-21","18:00:00",""
"1544655","22.63","0.008","23.529","0.009","19.425","0.007","90","","112.979","0.005","90","","9522","6","123","2","123","2","","","","","","","Synthesis","6","P 1 21/c 1","-P 2ybc","14","cyclo[6]aramide/Paraquat complex","cyclo[6]aramide and paraquat hexafluoro phosphate","","- C90 H121 F6 N7 O18 P -","- C90 H121 F6 N7 O18 P -","- C360 H484 F24 N28 O72 P4 -","4","1","","Li, Xiaowei; Yuan, Xiangyang; Deng, Pengchi; Chen, Lixi; Ren, Yi; Wang, Chengyuan; Wu, Lixin; Feng, Wen; Gong, Bing; Yuan, Lihua","Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced multipoint recognition for the highly efficient template-directed synthesis of rotaxanes.","Chemical science","2017","8","3","2091","2100","10.1039/c6sc04714a","","","0.71073","MoKα","","0.1534","0.0896","","","0.2339","0.2667","","","","","","1.262","","","","has coordinates,has disorder","196360","2020-10-21","18:00:00",""
"1544656","22.928","0.002","25.6042","0.0012","23.2131","0.0015","90","","111.03","0.009","90","","12719.6","1.7","150","2","150","2","","","","","","","Synthesis","6","P 1 21/n 1","-P 2yn","14","[3]rotaxane of cyclo[6]aramides and paraquat derivatives","rotaxane-cyclo[6]aramides/paraquat","","- C216 H292 F12 N20 O36 P2 -","- C216 H292 F12 N20 O36 P2 -","- C432 H584 F24 N40 O72 P4 -","2","0.5","","Li, Xiaowei; Yuan, Xiangyang; Deng, Pengchi; Chen, Lixi; Ren, Yi; Wang, Chengyuan; Wu, Lixin; Feng, Wen; Gong, Bing; Yuan, Lihua","Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced multipoint recognition for the highly efficient template-directed synthesis of rotaxanes.","Chemical science","2017","8","3","2091","2100","10.1039/c6sc04714a","","","0.71073","MoKα","","0.1758","0.1198","","","0.3108","0.3386","","","","","","1.051","","","","has coordinates,has disorder","196360","2020-10-21","18:00:00",""
"1544657","9.0651","0.0011","8.8852","0.001","33.617","0.005","90","","90","","90","","2707.7","0.6","298","","298","","","","","","","","","5","P b c a","-P 2ac 2ab","61","bis(6-iodohexylammonium) tetraiodoplumbate","bis(6-iodohexan-1-aminium) tetraiodoplumbate","","- C12 H30 I6 N2 Pb -","- C12 H30 I6 N2 Pb -","- C48 H120 I24 N8 Pb4 -","4","0.5","","Smith, Matthew D.; Pedesseau, Laurent; Kepenekian, Mikaël; Smith, Ian C.; Katan, Claudine; Even, Jacky; Karunadasa, Hemamala I.","Decreasing the electronic confinement in layered perovskites through intercalation.","Chemical science","2017","8","3","1960","1968","10.1039/c6sc02848a","","","0.71073","MoKα","","0.043","0.0315","","","0.0661","0.0706","","","","","","1.123","","","","has coordinates,has disorder","196369","2020-10-21","18:00:00",""
"1544658","19.385","0.003","16.22","0.003","10.9215","0.0015","90","","107.035","0.018","90","","3283.3","1","113","2","113","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C39 H36 Cl2 Ir O2 P -","- C39 H36 Cl2 Ir O2 P -","- C156 H144 Cl8 Ir4 O8 P4 -","4","1","","Yang, Shuang; Che, Wen; Wu, Hui-Ling; Zhu, Shou-Fei; Zhou, Qi-Lin","Neutral iridium catalysts with chiral phosphine-carboxy ligands for asymmetric hydrogenation of unsaturated carboxylic acids.","Chemical science","2017","8","3","1977","1980","10.1039/c6sc03764j","","","0.71073","MoKα","","0.0321","0.0317","","","0.0748","0.075","","","","","","1.041","","","","has coordinates,has disorder","196368","2020-10-21","18:00:00",""
"1544660","13.7983","0.0008","18.7174","0.0011","19.3028","0.0011","90","","90","","90","","4985.3","0.5","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C45 H43 Cl11 N O P Pd -","- C45 H43 Cl11 N O P Pd -","- C180 H172 Cl44 N4 O4 P4 Pd4 -","4","1","","Race, Nicholas J.; Faulkner, Adele; Fumagalli, Gabriele; Yamauchi, Takayuki; Scott, James S.; Rydén-Landergren, Marie; Sparkes, Hazel A.; Bower, John F.","Enantioselective Narasaka-Heck cyclizations: synthesis of tetrasubstituted nitrogen-bearing stereocenters.","Chemical science","2017","8","3","1981","1985","10.1039/c6sc04466b","","","0.71073","MoKα","","0.0419","0.0328","","","0.0636","0.0666","","","","","","1.02","","","","has coordinates,has disorder","196361","2020-10-21","18:00:00",""
"1544661","6.077","0.0011","7.7665","0.0014","27.619","0.005","90","","90","","90","","1303.5","0.4","100","","100","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C17 H17 N -","- C17 H17 N -","- C68 H68 N4 -","4","1","","Race, Nicholas J.; Faulkner, Adele; Fumagalli, Gabriele; Yamauchi, Takayuki; Scott, James S.; Rydén-Landergren, Marie; Sparkes, Hazel A.; Bower, John F.","Enantioselective Narasaka-Heck cyclizations: synthesis of tetrasubstituted nitrogen-bearing stereocenters.","Chemical science","2017","8","3","1981","1985","10.1039/c6sc04466b","","","1.54178","CuKα","","0.0273","0.0272","","","0.071","0.0711","","","","","","1.076","","","","has coordinates","196361","2020-10-21","18:00:00",""
"1544701","20.2513","0.0002","20.7166","0.0003","21.07611","0.00018","90","","90","","90","","8842.23","0.17","123.01","0.1","123.01","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C81.75 H139 F6 N17 O9.75 P -","- C81.75 H139 F6 N17 O9.75 P -","- C327 H556 F24 N68 O39 P4 -","4","1","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","1.54184","CuKα","","0.0412","0.0377","","","0.1002","0.1036","","","","","","1.031","","","","has coordinates,has disorder","193733","2020-10-21","18:00:00",""
"1544702","20.20836","0.00017","21.378","0.0002","20.70075","0.00019","90","","90.0578","0.0008","90","","8943.02","0.14","123","0.1","123","0.1","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C82 H140 F6 N16 O10 P Sb -","- C82 H140 F6 N16 O10 P Sb -","- C328 H560 F24 N64 O40 P4 Sb4 -","4","2","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","1.54184","CuKα","","0.0334","0.0327","","","0.0931","0.0932","","","","","","1.039","","","","has coordinates","193733","2020-10-21","18:00:00",""
"1544703","20.03081","0.00012","20.92663","0.00013","20.97159","0.00013","90","","90","","90","","8790.82","0.09","123.01","0.1","123.01","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C82 H140 B F4 N17 O10 -","- C82 H140 B F4 N17 O10 -","- C328 H560 B4 F16 N68 O40 -","4","1","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","1.54184","CuKα","","0.0553","0.0544","","","0.1574","0.1587","","","","","","1.061","","","","has coordinates,has disorder","193733","2020-10-21","18:00:00",""
"1544704","20.1641","0.0003","20.8019","0.0003","21.1254","0.0003","90","","90","","90","","8861.1","0.2","123.01","0.1","123.01","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C81.75 H139 N17 O13.75 Re -","- C81.75 H139 N17 O13.75 Re -","- C327 H556 N68 O55 Re4 -","4","1","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","1.54184","CuKα","","0.0613","0.0594","","","0.1641","0.1662","","","","","","1.031","","","","has coordinates,has disorder","193733","2020-10-21","18:00:00",""
"1544705","20.1263","0.0003","21.3089","0.0003","20.7811","0.0002","90","","90.0371","0.0012","90","","8912.4","0.2","120","0.1","120","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C82 H140 I N16 O14 P -","- C82 H140 I0.9995 N16 O13.998 P -","- C328 H560 I3.998 N64 O55.992 P4 -","4","2","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","0.71073","MoKα","","0.0385","0.0362","","","0.0837","0.0862","","","","","","1.041","","","","has coordinates,has disorder","193733","2020-10-21","18:00:00",""
"1544706","20.27229","0.00012","20.7328","0.00013","21.02695","0.00011","90","","90","","90","","8837.66","0.09","123.01","0.1","123.01","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C83 H140 F3 N17 O13 S -","- C83 H140 F3 N17 O13 S -","- C332 H560 F12 N68 O52 S4 -","4","1","","Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina","Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution","Chem. Sci.","2017","8","3","2184","","10.1039/C6SC05058A","","x-ray","1.54184","CuKα","","0.0502","0.0492","","","0.1432","0.1445","","","","","","1.04","","","","has coordinates,has disorder","193733","2020-10-21","18:00:00",""
"1544742","12.4327","0.0005","15.7628","0.0007","12.9117","0.0006","90","","97.2061","0.0009","90","","2510.37","0.19","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H38 Au N2 P S -","- C26 H38 Au N2 P S -","- C104 H152 Au4 N8 P4 S4 -","4","1","","Chan, Kaai Tung; Tong, Glenna So Ming; To, Wai-Pong; Yang, Chen; Du, Lili; Phillips, David Lee; Che, Chi-Ming","The interplay between fluorescence and phosphorescence with luminescent gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide ligands.","Chemical science","2017","8","3","2352","2364","10.1039/c6sc03775e","","x-ray","1.54178","CuKα","","0.0322","0.0317","","","0.0853","0.0859","","","","","","1.129","","","","has coordinates","196362","2020-10-21","18:00:00",""
"1544743","11.4778","0.0017","20.461","0.003","11.6734","0.0017","90","","111.062","0.002","90","","2558.3","0.7","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H25 Au N2 O2 -","- C32 H25 Au N2 O2 -","- C128 H100 Au4 N8 O8 -","4","1","","Chan, Kaai Tung; Tong, Glenna So Ming; To, Wai-Pong; Yang, Chen; Du, Lili; Phillips, David Lee; Che, Chi-Ming","The interplay between fluorescence and phosphorescence with luminescent gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide ligands.","Chemical science","2017","8","3","2352","2364","10.1039/c6sc03775e","","x-ray","1.54178","CuKα","","0.0241","0.024","","","0.0645","0.0645","","","","","","1.142","","","","has coordinates","196362","2020-10-21","18:00:00",""
"1544744","10.9501","0.0006","25.1526","0.0013","13.6349","0.0007","90","","102.556","0.001","90","","3665.6","0.3","100","","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C39 H51 Au B F2 N2 P -","- C39 H51 Au B F2 N2 P -","- C156 H204 Au4 B4 F8 N8 P4 -","4","1","","Chan, Kaai Tung; Tong, Glenna So Ming; To, Wai-Pong; Yang, Chen; Du, Lili; Phillips, David Lee; Che, Chi-Ming","The interplay between fluorescence and phosphorescence with luminescent gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide ligands.","Chemical science","2017","8","3","2352","2364","10.1039/c6sc03775e","","","1.54178","CuKα","","0.0417","0.0409","","","0.1069","0.1077","","","","","","1.034","","","","has coordinates,has disorder","196362","2020-10-21","18:00:00",""
"1544751","17.8087","0.0005","11.3207","0.0003","17.3127","0.0005","90","","90","","90","","3490.36","0.17","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","Compound 5","[SiP(iPr)2P(NMe)]FeNH2","","- C35 H53 Fe N2 P3 Si -","- C35 H53 Fe N2 P3 Si -","- C140 H212 Fe4 N8 P12 Si4 -","4","1","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0571","0.0393","","","0.0784","0.0845","","","","","","1.034","","","","has coordinates,has disorder","196367","2020-10-21","18:00:00",""
"1544752","13.454","0.005","10.208","0.004","32.264","0.014","90","","90.86","0.008","90","","4431","3","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","Compound 6","{[SiP(iPr)2P(NMe)]FeN2}{Na(THF)2}","","- C43 H65 Fe N3 Na O2 P3 Si -","- C43 H65 Fe N3 Na O2 P3 Si -","- C172 H260 Fe4 N12 Na4 O8 P12 Si4 -","4","1","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.1237","0.086","","","0.1956","0.2116","","","","","","1.055","","","","has coordinates","196367","2020-10-21","18:00:00",""
"1544753","13.2134","0.0006","16.5453","0.0008","19.1158","0.0009","107.944","0.003","103.367","0.003","104.913","0.003","3616.2","0.3","100","2","100","2","","","","","","","","9","P -1","-P 1","2","Compound 3","{[SiP(iPr)2P(NMe)]FeNH3}{BArF4}","","- C69 H71 B F24 Fe N2 O0.5 P3 Si -","- C69 H71 B F24 Fe N2 O0.5 P3 Si -","- C138 H142 B2 F48 Fe2 N4 O P6 Si2 -","2","1","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","1.54178","CuKα","","0.1025","0.069","","","0.1612","0.1811","","","","","","1.014","","","","has coordinates,has disorder","196367","2020-10-21","18:00:00",""
"1544754","16.278","0.003","12.177","0.002","24.314","0.004","90","","90.733","0.005","90","","4819.1","1.4","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","Compound 6'","{[SiP(NMe)3]FeN2}{Na(THF)3}","","- C45 H69 Fe N5 Na O3 P3 Si -","- C45 H69 Fe N5 Na O3 P3 Si -","- C180 H276 Fe4 N20 Na4 O12 P12 Si4 -","4","1","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0996","0.0879","","","0.2229","0.2294","","","","","","1.173","","","","has coordinates","196367","2020-10-21","18:00:00",""
"1544755","10.4778","0.001","17.2329","0.0017","20.001","0.002","92.885","0.004","96.497","0.003","98.431","0.003","3541.2","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","[SiP(iPr)2P(NMe)]Fe(N2)(H)","","- C35 H53 Fe N3 P3 Si -","- C35 H52 Fe N3 P3 Si -","- C140 H208 Fe4 N12 P12 Si4 -","4","2","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0458","0.0358","","","0.0832","0.0883","","","","","","1.021","","","","has coordinates,has disorder","217633","2020-10-21","18:00:00",""
"1544756","12.6269","0.0013","16.1557","0.0017","20.397","0.002","86.951","0.005","77.672","0.005","72.605","0.005","3878.8","0.7","100","2","100","2","","","","","","","","9","P -1","-P 1","2","Compound 4","{]SiP(iPr)2P(NMe)]FeN2H4}{BArF4}","","- C73 H82 B F24 Fe N3 O1.5 P3 Si -","- C73 H82 B F24 Fe N3 O1.5 P3 Si -","- C146 H164 B2 F48 Fe2 N6 O3 P6 Si2 -","2","1","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0743","0.0552","","","0.1576","0.175","","","","","","1.021","","","","has coordinates,has disorder","196367","2020-10-21","18:00:00",""
"1544757","24.918","0.006","16.256","0.004","12.349","0.003","90","","90","","90","","5002","2","270","2","200","2","","","","","","","","8","P n m a","-P 2ac 2n","62","Compound 6'","{[SiP(NMe)3]FeN2}{Na(THF)3}","","- C45 H69 Fe N5 Na O3 P3 Si -","- C45 H70 Fe N5 Na O3 P3 Si -","- C180 H280 Fe4 N20 Na4 O12 P12 Si4 -","4","0.5","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.1078","0.0699","","","0.1665","0.1863","","","","","","1.094","","","","has coordinates,has disorder","196367","2020-10-21","18:00:00",""
"1544758","38.962","0.002","11.0406","0.0006","18.1487","0.0009","90","","90","","90","","7806.9","0.7","293","2","100","2","","","","","","","","7","P n a 21","P 2c -2n","33","Compound 1'","[SiP(NMe)3]FeCl","","- C39 H51 Cl Fe N3 P3 Si -","- C39 H47 Cl Fe N3 P3 Si -","- C312 H376 Cl8 Fe8 N24 P24 Si8 -","8","2","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0532","0.0481","","","0.1089","0.1108","","","","","","1.158","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1544759","10.6457","0.0005","19.2443","0.0009","16.2208","0.0008","90","","91.27","0.003","90","","3322.3","0.3","100","2","100","2","","","","","","","","7","P 1 21 1","P 2yb","4","Compound 2'","[SiP(NMe)3]FeN2","","- C33 H45 Cl0 Fe N5 P3 Si -","- C33 H45 Fe N5 P3 Si -","- C132 H180 Fe4 N20 P12 Si4 -","4","2","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0501","0.0461","","","0.1121","0.1145","","","","","","1.1","","","","has coordinates","196367","2020-10-21","18:00:00",""
"1544760","17.5105","0.0012","20.6792","0.0014","22.9097","0.0016","102.798","0.003","94.824","0.003","111.77","0.003","7385","0.9","100","2","100","2","","","","","","","","9","P -1","-P 1","2","Compound 3'","{[SiP(NMe)3]FeNH3}{BArF4}","","- C69 H70 B F24 Fe N4 O P3 Si -","- C69 H70 B F24 Fe N4 O P3 Si -","- C276 H280 B4 F96 Fe4 N16 O4 P12 Si4 -","4","2","","Creutz, Sidney E.; Peters, Jonas C.","Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.","Chemical science","2017","8","3","2321","2328","10.1039/c6sc04805f","","","0.71073","MoKα","","0.0929","0.0549","","","0.1287","0.1496","","","","","","1.014","","","","has coordinates,has disorder","196367","2020-10-21","18:00:00",""
"1544780","13.0201","0.0018","13.0201","0.0018","13.1802","0.0019","90","","90","","90","","2234.3","0.5","173","2","173","2","","","","","","","","5","P 4 c c","P 4 -2c","103","","","","- C16 H32.72 N4 O12.36 Zr -","- C16 H28.52 N4 O12.36 Zr -","- C64 H114.08 N16 O49.44 Zr4 -","4","0.5","","Pandya, Darpan N.; Bhatt, Nikunj; Yuan, Hong; Day, Cynthia S.; Ehrmann, Brandie M.; Wright, Marcus; Bierbach, Ulrich; Wadas, Thaddeus J.","Zirconium tetraazamacrocycle complexes display extraordinary stability and provide a new strategy for zirconium-89-based radiopharmaceutical development.","Chemical science","2017","8","3","2309","2314","10.1039/c6sc04128k","","","0.71073","MoKα","","0.05","0.0432","","","0.1061","0.1119","","","","","","1.067","","","","has coordinates,has disorder","196359","2020-10-21","18:00:00",""
"1544786","12.2584","0.0007","10.9135","0.0006","21.9058","0.0013","90","","104.66","0.0018","90","","2835.2","0.3","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(OC-6-44)-Diamminedichloridomethoxido[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethylcarbamato]platinum(IV)","","- C8 H16 Cl2 N4 O5 Pt -","- C8 H16 Cl2 N4 O5 Pt -","- C64 H128 Cl16 N32 O40 Pt8 -","8","2","","Mayr, Josef; Heffeter, Petra; Groza, Diana; Galvez, Luis; Koellensperger, Gunda; Roller, Alexander; Alte, Beatrix; Haider, Melanie; Berger, Walter; Kowol, Christian R.; Keppler, Bernhard K.","An albumin-based tumor-targeted oxaliplatin prodrug with distinctly improved anticancer activity in vivo","Chem. Sci.","2017","8","3","2241","","10.1039/C6SC03862J","","","0.71073","MoKα","","0.0281","0.0218","","","0.0429","0.0443","","","","","","1.147","","","","has coordinates","193731","2020-10-21","18:00:00",""
"1544787","27.345","0.005","10.1753","0.0011","12.3345","0.0013","90","","101.328","0.005","90","","3365.1","0.8","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(OC-6-44)-Acetatodiamminedichlorido[2-(2,5-dioxopyrrolidin-1-yl)ethyl)carbamato]platinum(IV)","","- C9 H20 Cl2 N4 O7 Pt -","- C9 H20 Cl2 N4 O7 Pt -","- C72 H160 Cl16 N32 O56 Pt8 -","8","1","","Mayr, Josef; Heffeter, Petra; Groza, Diana; Galvez, Luis; Koellensperger, Gunda; Roller, Alexander; Alte, Beatrix; Haider, Melanie; Berger, Walter; Kowol, Christian R.; Keppler, Bernhard K.","An albumin-based tumor-targeted oxaliplatin prodrug with distinctly improved anticancer activity in vivo","Chem. Sci.","2017","8","3","2241","","10.1039/C6SC03862J","","","0.71073","MoKα","","0.0263","0.0241","","","0.0638","0.067","","","","","","1.089","","","","has coordinates","193731","2020-10-21","18:00:00",""
"1544788","29.4745","0.0004","35.8121","0.0005","48.4263","0.0007","86.379","0.001","75.637","0.001","74.164","0.001","47638.4","1.2","150.15","","150.15","","","","","","","","","5","P -1","-P 1","2","","","","- C697 H897 Ag115 P12 S81 -","- C697 H897 Ag115 P12 S81 -","- C1394 H1794 Ag230 P24 S162 -","2","1","","Bestgen, Sebastian; Fuhr, Olaf; Breitung, Ben; Kiran Chakravadhanula, Venkata Sei; Guthausen, Gisela; Hennrich, Frank; Yu, Wen; Kappes, Manfred M.; Roesky, Peter W.; Fenske, Dieter","[Ag115S34(SCH2C6H4tBu)47(dpph)6]: synthesis, crystal structure and NMR investigations of a soluble silver chalcogenide nanocluster","Chem. Sci.","2017","8","3","2235","","10.1039/C6SC04578B","","x-ray","1.54178","CuKα","","0.186","0.1217","","","0.3358","0.3793","","","","","","1.158","","","","has coordinates,has disorder","193735","2020-10-21","18:00:00",""
"1544802","11.379","0.0006","22.2822","0.0012","16.4411","0.0009","90","","107.567","0.004","90","","3974.2","0.4","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C35 H32 B2 Cl F18 N3 -","- C35 H32 B2 Cl F18 N3 -","- C140 H128 B8 Cl4 F72 N12 -","4","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.087","0.0762","","","0.2005","0.212","","","","","","1.047","","","","has coordinates","196366","2020-10-21","18:00:00",""
"1544803","12.936","0.0004","18.7832","0.0006","41.0326","0.0012","90","","94.5442","0.0015","90","","9938.7","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C46 H51 B2 F18 N5 -","- C46 H51 B2 F18 N5 -","- C368 H408 B16 F144 N40 -","8","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0613","0.0543","","","0.139","0.1447","","","","","","1.037","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544804","9.3972","0.0002","12.2337","0.0003","16.8072","0.0004","73.1735","0.001","77.1382","0.0011","68.1258","0.001","1701.94","0.07","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C31 H39.5 B F3.5 N5 O3 S -","- C31 H39.5 B F3.5 N5 O3 S -","- C62 H79 B2 F7 N10 O6 S2 -","2","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0461","0.0434","","","0.1229","0.1255","","","","","","1.063","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544805","13.5787","0.0003","12.2769","0.0002","11.1774","0.0002","90","","90","","90","","1863.32","0.06","173","2","173","2","","","","","","","","7","C m c 21","C 2c -2","36","","","","- C12 H21 B F3 N5 O3 S -","- C12 H21 B F3 N5 O3 S -","- C48 H84 B4 F12 N20 O12 S4 -","4","0.5","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0702","0.0684","","","0.1904","0.194","","","","","","1.061","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544806","12.6084","0.0003","19.7795","0.0006","24.1204","0.0006","90","","90","","90","","6015.3","0.3","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C54 H53 B2 F24 N7 -","- C54 H53 B2 F24 N7 -","- C216 H212 B8 F96 N28 -","4","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0489","0.048","","","0.1325","0.1337","","","","","","1.045","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544807","25.1883","0.0019","12.192","0.0009","26.4276","0.0018","90","","98.253","0.003","90","","8031.8","1","173","2","173","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C35.38 H33.75 B2 Cl0.75 F18 N3 -","- C35.375 H33.75 B2 Cl0.75 F18 N3 -","- C283 H270 B16 Cl6 F144 N24 -","8","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0642","0.0608","","","0.16","0.1632","","","","","","1.062","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544808","12.2423","0.0002","22.642","0.0004","14.6138","0.0002","90","","92.7542","0.0011","90","","4046.12","0.11","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C38.5 H35 B2 F18 N3 -","- C35 H31 B2 F18 N3 -","- C140 H124 B8 F72 N12 -","4","1","","Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric","Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().","Chemical science","2017","8","3","2337","2343","10.1039/c6sc04893e","","","1.54178","CuKα","","0.0802","0.0633","","","0.1762","0.1957","","","","","","1.058","","","","has coordinates,has disorder","196366","2020-10-21","18:00:00",""
"1544809","7.543","0.001","11.336","0.002","11.424","0.002","63.483","0.003","89.755","0.004","88.763","0.004","873.9","0.2","200","2","200","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H24 F6 Fe N24 O6 S2 -","- C14 H24 F6 Fe N24 O6 S2 -","- C14 H24 F6 Fe N24 O6 S2 -","1","0.5","","Urtizberea, A.; Roubeau, O.","Switchable slow relaxation of magnetization in the native low temperature phase of a cooperative spin-crossover compound.","Chemical science","2017","8","3","2290","2295","10.1039/c6sc04737h","","","0.7749","synchrotron","","0.0652","0.0509","","","0.1353","0.1457","","","","","","1.048","","","","has coordinates,has disorder","196371","2020-10-21","18:00:00",""
"1544810","19.724","0.004","19.724","0.004","45.031","0.009","90","","90","","120","","15172","5","84","2","85","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C14 H24 F6 Fe N24 O6 S2 -","- C14 H24 F6 Fe N24 O6 S2 -","- C252 H432 F108 Fe18 N432 O108 S36 -","18","1","","Urtizberea, A.; Roubeau, O.","Switchable slow relaxation of magnetization in the native low temperature phase of a cooperative spin-crossover compound.","Chemical science","2017","8","3","2290","2295","10.1039/c6sc04737h","","","0.7749","synchrotron","","0.0609","0.0403","","","0.094","0.1087","","","","","","1.082","","","","has coordinates","196371","2020-10-21","18:00:00",""
"1544822","8.2","0.0008","12.4012","0.0012","21.182","0.002","90","","90","","90","","2154","0.4","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","1","","Barsu, Nagaraju; Bolli, Shyam Kumar; Sundararaju, Basker","Cobalt catalyzed carbonylation of unactivated C(sp(3))-H bonds.","Chemical science","2017","8","3","2431","2435","10.1039/c6sc05026c","","","0.71073","MoKα","","0.1398","0.0595","","","0.0968","0.1205","","","","","","1.038","","","","has coordinates","196363","2020-10-21","18:00:00",""
"1544823","8.73","0.005","13.396","0.005","11.372","0.005","90","0.005","101.968","0.005","90","0.005","1301","1.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","succinimide-piv","","- C15 H14 N2 O2 -","- C15 H14 N2 O2 -","- C60 H56 N8 O8 -","4","1","","Barsu, Nagaraju; Bolli, Shyam Kumar; Sundararaju, Basker","Cobalt catalyzed carbonylation of unactivated C(sp(3))-H bonds.","Chemical science","2017","8","3","2431","2435","10.1039/c6sc05026c","","","0.71073","MoKα","","0.1086","0.057","","","0.1253","0.1411","","","","","","1.047","","","","has coordinates","196363","2020-10-21","18:00:00",""
"1544824","13.9364","0.0002","13.9364","0.0002","34.5285","0.0007","90","","90","","90","","6706.24","0.19","296","2","296","2","","","","","","","","5","P 43","P 4cw","78","","","","- C66 H52 Cl12 N2 O4 -","- C66 H52 Cl12 N2 O4 -","- C264 H208 Cl48 N8 O16 -","4","1","","Nagarajan, Kalaivanan; Mallia, Ajith R.; Muraleedharan, Keerthi; Hariharan, Mahesh","Enhanced intersystem crossing in core-twisted aromatics","Chem. Sci.","2017","8","3","1776","","10.1039/C6SC05126J","","","0.71073","MoKα","","0.1013","0.073","","","0.2046","0.2326","","","","","","1.022","","","","has coordinates,has disorder","288471","2023-12-21","10:03:37",""
"1544825","11.4627","0.0005","11.8704","0.0005","15.645","0.0006","76.067","0.002","89.834","0.002","72.77","0.001","1968.03","0.14","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C104 H86 N2 O4 -","- C104 H86 N2 O4 -","- C104 H86 N2 O4 -","1","0.5","","Nagarajan, Kalaivanan; Mallia, Ajith R.; Muraleedharan, Keerthi; Hariharan, Mahesh","Enhanced intersystem crossing in core-twisted aromatics","Chem. Sci.","2017","8","3","1776","","10.1039/C6SC05126J","","","0.71073","MoKα","","0.1469","0.0694","","","0.1717","0.2099","","","","","","1.025","","","","has coordinates","193748","2020-10-21","18:00:00",""
"1544826","6.3989","0.00008","11.27072","0.00015","19.0731","0.0003","90","","92.0107","0.0013","90","","1374.71","0.03","101","2","101","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H17 N O -","- C17 H17 N O -","- C68 H68 N4 O4 -","4","1","","Kim, Jungwon; Hong, Soon Hyeok","Organocatalytic activation of isocyanides: N-heterocyclic carbene-catalyzed enaminone synthesis from ketones.","Chemical science","2017","8","3","2401","2406","10.1039/c6sc05266e","","x-ray","1.54184","CuKα","","0.0441","0.0411","","","0.1095","0.1128","","","","","","1.048","","","","has coordinates","196370","2020-10-21","18:00:00",""
"1544843","9.359","0.0008","10.6693","0.0009","27.872","0.002","90","","93.525","0.007","90","","2777.9","0.4","281.4","","281.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C35 H28 N4 O -","- C35 H28 N4 O -","- C140 H112 N16 O4 -","4","1","","Gao, Meng; Su, Huifang; Lin, Yuhan; Ling, Xia; Li, Shiwu; Qin, Anjun; Tang, Ben Zhong","Photoactivatable aggregation-induced emission probes for lipid droplets-specific live cell imaging","Chem. Sci.","2017","8","3","1763","","10.1039/C6SC04842K","","","0.71073","MoKα","","0.0981","0.0525","","","0.1115","0.1375","","","","","","1.027","","","","has coordinates,has disorder","193744","2020-10-21","18:00:00",""
"1544851","6.241","0.0004","27.3263","0.0016","6.9456","0.0004","90","","99.4148","0.0019","90","","1168.57","0.12","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 N2 O10 -","- C24 H28 N2 O10 -","- C48 H56 N4 O20 -","2","0.5","","Sui, Qi; Ren, Xiang-Ting; Dai, Yu-Xiang; Wang, Kai; Li, Wen-Tao; Gong, Teng; Fang, Jia-Jia; Zou, Bo; Gao, En-Qing; Wang, Lin","Piezochromism and hydrochromism through electron transfer: new stories for viologen materials","Chem. Sci.","2017","8","4","2758","","10.1039/C6SC04579K","","","0.71073","MoKα","","0.0656","0.0442","","","0.1079","0.1193","","","","","","1.04","","","","has coordinates,has disorder","195009","2020-10-21","18:00:00",""
"1544969","21.9093","0.0007","15.8193","0.0003","19.1282","0.0012","90","","130.884","0.002","90","","5012.2","0.4","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C42 H50 F12 N10 O7 P2 Ru -","- C42 H50 F12 N10 O7 P2 Ru -","- C168 H200 F48 N40 O28 P8 Ru4 -","4","0.5","","Smith, Nichola A.; Zhang, Pingyu; Greenough, Simon E.; Horbury, Michael D.; Clarkson, Guy J.; McFeely, Daniel; Habtemariam, Abraha; Salassa, Luca; Stavros, Vasilios G.; Dowson, Christopher G.; Sadler, Peter J.","Combatting AMR: photoactivatable ruthenium(ii)-isoniazid complex exhibits rapid selective antimycobacterial activity.","Chemical science","2017","8","1","395","404","10.1039/c6sc03028a","","","1.54184","CuKα","","0.0854","0.0787","","","0.2222","0.2336","","","","","","1.058","","","","has coordinates,has disorder","196322","2020-10-21","18:00:00",""
"1544982","18.0886","0.0005","25.2724","0.001","26.1157","0.001","62.983","0.004","89.953","0.003","89.655","0.003","10635.5","0.8","100","1.7","100","1.7","","","","","","","","5","P -1","-P 1","2","","Ga[OSi(OtBu)3]3(thf)","","- C40 H89 Ga O13 Si3 -","- C40 H89 Ga O13 Si3 -","- C320 H712 Ga8 O104 Si24 -","8","4","","Searles, Keith; Siddiqi, Georges; Safonova, Olga V.; Copéret, Christophe","Silica-supported isolated gallium sites as highly active, selective and stable propane dehydrogenation catalysts","Chem. Sci.","2017","8","4","2661","","10.1039/C6SC05178B","","","0.71073","MoKα","","0.1188","0.0741","","","0.1174","0.1374","","","","","","1.02","","","","has coordinates","194992","2020-10-21","18:00:00",""
"1544983","14.003","0.0003","8.7535","0.0002","16.9635","0.0003","90","","93.969","0.001","90","","2074.32","0.07","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C34 H30 Cu4 I4 N6 S4 -","- C34 H30 Cu4 I4 N6 S4 -","- C68 H60 Cu8 I8 N12 S8 -","2","0.5","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.0186","0.0168","","","0.0415","0.0422","","","","","","1.036","","","","has coordinates","195004","2020-10-21","18:00:00",""
"1544984","8.811","0.0001","10.0997","0.0001","12.544","0.0002","101.523","0.001","102.995","0.001","104.283","0.001","1014.82","0.02","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C34 H30 Cu4 I4 N6 S4 -","- C34 H30 Cu4 I4 N6 S4 -","- C34 H30 Cu4 I4 N6 S4 -","1","0.5","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.0184","0.0171","","","0.0438","0.0445","","","","","","1.14","","","","has coordinates","195004","2020-10-21","18:00:00",""
"1544985","28.265","0.0008","16.1159","0.0005","10.1658","0.0003","90","","109.463","0.001","90","","4366.1","0.2","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C35 H32 Cl2 Cu4 I4 N6 S4 -","- C35 H32 Cl2 Cu4 I4 N6 S4 -","- C140 H128 Cl8 Cu16 I16 N24 S16 -","4","0.5","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.0336","0.0306","","","0.0774","0.0801","","","","","","1.047","","","","has coordinates","195004","2020-10-21","18:00:00",""
"1544986","25.9718","0.0006","10.2757","0.0002","17.5936","0.0004","90","","90.94","0.001","90","","4694.72","0.18","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C36 H34 Cl4 Cu4 I4 N6 S4 -","- C36 H34 Cl4 Cu4 I4 N6 S4 -","- C144 H136 Cl16 Cu16 I16 N24 S16 -","4","0.5","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.0508","0.0464","","","0.1163","0.1194","","","","","","1.101","","","","has coordinates,has disorder","195004","2020-10-21","18:00:00",""
"1544987","17.889","0.0001","12.2339","0.0001","20.7705","0.0003","90","","101.703","0.001","90","","4451.18","0.08","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C17 H15 Cu N5 O6 S2 -","- C17 H15 Cu N5 O6 S2 -","- C136 H120 Cu8 N40 O48 S16 -","8","1","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.028","0.0251","","","0.0645","0.0655","","","","","","1.071","","","","has coordinates","195004","2020-10-21","18:00:00",""
"1544988","10.1355","0.0002","8.3969","0.0002","21.0712","0.0004","90","","95.58","0.001","90","","1784.8","0.06","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C34 H30 Cu2 I2 N6 S4 -","- C34 H30 Cu2 I2 N6 S4 -","- C68 H60 Cu4 I4 N12 S8 -","2","0.5","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.108","0.0904","","","0.1791","0.192","","","","","","1.054","","","","has coordinates,has disorder","195004","2020-10-21","18:00:00",""
"1544989","10.5537","0.0005","9.2526","0.0004","16.335","0.0008","90","","107.345","0.003","90","","1522.57","0.13","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H15 N3 S2 -","- C17 H15 N3 S2 -","- C68 H60 N12 S8 -","4","1","","Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung","Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation","Chem. Sci.","2017","8","4","2592","","10.1039/C6SC05341F","","","0.71073","MoKα","","0.0864","0.0506","","","0.0822","0.0919","","","","","","1.074","","","","has coordinates","195004","2020-10-21","18:00:00",""
"1544991","11.2567","0.0007","11.6409","0.0007","27.0758","0.0016","90","","90","","90","","3548","0.4","298","2","298.15","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C18 H17 F3 O2 S2 -","- C18 H17 F3 O2 S2 -","- C144 H136 F24 O16 S16 -","8","2","","Li, Haoyu; Shan, Cuicui; Tung, Chen-Ho; Xu, Zhenghu","Dual gold and photoredox catalysis: visible light-mediated intermolecular atom transfer thiosulfonylation of alkenes","Chem. Sci.","2017","8","4","2610","","10.1039/C6SC05093J","","","0.71073","MoKα","","0.1464","0.0902","","","0.1256","0.1446","","","","","","1.058","","","","has coordinates","288155","2023-12-07","17:20:21",""
"1544992","5.6786","0.0006","8.4547","0.0009","15.2755","0.0016","95.353","0.008","96.231","0.008","102.129","0.008","707.68","0.13","298","2","298.15","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H13 F3 O2 S2 -","- C12 H13 F3 O2 S2 -","- C24 H26 F6 O4 S4 -","2","1","","Li, Haoyu; Shan, Cuicui; Tung, Chen-Ho; Xu, Zhenghu","Dual gold and photoredox catalysis: visible light-mediated intermolecular atom transfer thiosulfonylation of alkenes","Chem. Sci.","2017","8","4","2610","","10.1039/C6SC05093J","","","0.71","MoKα","","0.1544","0.0978","","","0.2709","0.3262","","","","","","1.037","","","","has coordinates,has disorder","194993","2020-10-21","18:00:00",""
"1545006","50.8135","0.0018","29.3497","0.0008","49.1614","0.0016","90","","110.274","0.004","90","","68775","4","123","2","123","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C252 H330 Ag28 P4 Pt S18 -","- C252 H330 Ag28 P4 Pt S18 -","- C2016 H2640 Ag224 P32 Pt8 S144 -","8","1","","Kang, Xi; Zhou, Meng; Wang, Shuxin; Jin, Shan; Sun, Guodong; Zhu, Manzhou; Jin, Rongchao","The tetrahedral structure and luminescence properties of Bi-metallic Pt1Ag28(SR)18(PPh3)4 nanocluster","Chem. Sci.","2017","8","4","2581","","10.1039/C6SC05104A","","","1.54178","CuKα","","0.0432","0.0333","","","0.0845","0.0867","","","","","","1.048","","","","has coordinates","194995","2020-10-21","18:00:00",""
"1545025","30.0933","0.0006","8.439","0.00015","26.6268","0.0005","90","","95.566","0.0007","90","","6730.2","0.2","123","","123","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","3,11-di(10H-phenothiazin-10-yl)dibenzo[a,j]phenazine","","- C45 H26 Cl N4 S2 -","- C45 H26 Cl N4 S2 -","- C360 H208 Cl8 N32 S16 -","8","1","","Okazaki, Masato; Takeda, Youhei; Data, Przemyslaw; Pander, Piotr; Higginbotham, Heather; Monkman, Andrew P.; Minakata, Satoshi","Thermally activated delayed fluorescent phenothiazine‒dibenzo[a,j]phenazine‒phenothiazine triads exhibiting tricolor-changing mechanochromic luminescence","Chem. Sci.","2017","8","4","2677","","10.1039/C6SC04863C","","","1.54187","CuKα","","","0.1215","","","","0.4004","","","","","","1.473","","","","has coordinates","194991","2020-10-21","18:00:00",""
"1545026","5.81321","0.00019","7.5432","0.0003","10.2777","0.0003","90","","93.249","0.003","90","","449.95","0.03","99.99","0.1","99.99","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(E)-1,2-di(thiophen-2-yl)ethene","","- C10 H8 S2 -","- C10 H8 S2 -","- C20 H16 S4 -","2","0.5","","Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong","Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene","Chem. Sci.","2017","8","4","2629","","10.1039/C6SC05192H","","x-ray","0.71073","MoKα","","0.0409","0.0368","","","0.0901","0.093","","","","","","1.005","","","","has coordinates,has disorder","195003","2020-10-21","18:00:00",""
"1545027","10.91901","0.00014","8.76755","0.00011","15.8755","0.0002","90","","93.1272","0.0011","90","","1517.55","0.03","100.1","0.5","100.1","0.5","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4,5-bis(thiophene-2-yl)thieno[3,2-e]benzo[b]thiophene","","- C18 H10 S4 -","- C18 H10 S4 -","- C72 H40 S16 -","4","1","","Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong","Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene","Chem. Sci.","2017","8","4","2629","","10.1039/C6SC05192H","","x-ray","1.54184","CuKα","","0.0274","0.0261","","","0.0652","0.0661","","","","","","1.002","","","","has coordinates,has disorder","195003","2020-10-21","18:00:00",""
"1545028","9.316","0.0002","9.10329","0.00018","9.6346","0.0002","90","","110.853","0.003","90","","763.55","0.03","100","0.4","100","0.4","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Tetrathienylethene, TTE","1,1,2,2-tetra(thiophen-2-yl)ethene","","- C18 H12 S4 -","- C18 H12 S4 -","- C36 H24 S8 -","2","0.5","","Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong","Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene","Chem. Sci.","2017","8","4","2629","","10.1039/C6SC05192H","","x-ray","1.54184","CuKα","","0.026","0.025","","","0.0783","0.0798","","","","","","1.002","","","","has coordinates,has disorder","195003","2020-10-21","18:00:00",""
"1545045","24.588","0.005","10.147","0.002","24.582","0.005","90","","92.11","0.03","90","","6129","2","180","2","180","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C55 H23 Co F28 N4 O9 P3 Yb -","- C55 H23 Co F28 N4 O9 P3 Yb -","- C220 H92 Co4 F112 N16 O36 P12 Yb4 -","4","0.5","","Hu, Ji-Yun; Ning, Yingying; Meng, Yin-Shan; Zhang, Jing; Wu, Zhuo-Yan; Gao, Song; Zhang, Jun-Long","Highly near-IR emissive ytterbium(iii) complexes with unprecedented quantum yields","Chem. Sci.","2017","8","4","2702","","10.1039/C6SC05021B","","","0.71073","MoKα","","0.0335","0.0286","","","0.0681","0.0719","","","","","","1.052","","","","has coordinates,has disorder","195015","2020-10-21","18:00:00",""
"1545046","15.8901","0.0004","19.2041","0.0005","22.9477","0.0006","90","","90","","90","","7002.6","0.3","276.86","0.1","276.86","0.1","","","","","","","","9","C m c m","-C 2c 2","63","","","","- C57 H34 Cl5 Co F20 N4 O11 P3 Yb -","- C57 H34 Cl5 Co F20 N4 O11 P3 Yb -","- C228 H136 Cl20 Co4 F80 N16 O44 P12 Yb4 -","4","0.25","","Hu, Ji-Yun; Ning, Yingying; Meng, Yin-Shan; Zhang, Jing; Wu, Zhuo-Yan; Gao, Song; Zhang, Jun-Long","Highly near-IR emissive ytterbium(iii) complexes with unprecedented quantum yields","Chem. Sci.","2017","8","4","2702","","10.1039/C6SC05021B","","","0.71073","MoKα","","0.0524","0.0501","","","0.1492","0.1512","","","","","","1.111","","","","has coordinates,has disorder","195015","2020-10-21","18:00:00",""
"1545047","12.2948","0.0003","14.0793","0.0003","16.6204","0.0004","72.8693","0.0019","73.873","0.002","77.72","0.002","2614.22","0.11","180.01","0.1","180.01","0.1","","","","","","","","9","P -1","-P 1","2","","","","- C55 H25 Co D18 F8 N4 O9 P3 Yb -","- C55 H25 Co D18 F8 N4 O9 P3 Yb -","- C110 H50 Co2 D36 F16 N8 O18 P6 Yb2 -","2","1","","Hu, Ji-Yun; Ning, Yingying; Meng, Yin-Shan; Zhang, Jing; Wu, Zhuo-Yan; Gao, Song; Zhang, Jun-Long","Highly near-IR emissive ytterbium(iii) complexes with unprecedented quantum yields","Chem. Sci.","2017","8","4","2702","","10.1039/C6SC05021B","","x-ray","0.71073","MoKα","","0.0885","0.0762","","","0.1875","0.1999","","","","","","1.034","","","","has coordinates","195015","2020-10-21","18:00:00",""
"1545050","10.6431","0.0011","41.576","0.004","13.8546","0.0015","90","","110.763","0.005","90","","5732.5","1","100","2","100.02","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C49 H42 F24 N8 O4 P4 -","- C49 H42 F24 N8 O4 P4 -","- C196 H168 F96 N32 O16 P16 -","4","1","","Wang, Yuping; Sun, Junling; Liu, Zhichang; Nassar, Majed S.; Botros, Youssry Y.; Stoddart, J. Fraser","Radically promoted formation of a molecular lasso","Chem. Sci.","2017","8","4","2562","","10.1039/C6SC05035B","","","0.71073","MoKα","","0.1417","0.0945","","","0.2626","0.3014","","","","","","1.023","","","","has coordinates,has disorder","195011","2020-10-21","18:00:00",""
"1545090","11.355","0.003","13.612","0.003","16.835","0.004","90","","90","","90","","2602.1","1.1","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","isopropyl ((R)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)-D-alaninate","","- C22 H29 F N3 O9 P -","- C22 H29 F N3 O9 P -","- C88 H116 F4 N12 O36 P4 -","4","1","","McCabe Dunn, Jamie M.; Reibarkh, Mikhail; Sherer, Edward C.; Orr, Robert K.; Ruck, Rebecca T.; Simmons, Bryon; Bellomo, Ana","The protecting-group free selective 3′-functionalization of nucleosides","Chem. Sci.","2017","8","4","2804","","10.1039/C6SC05081F","","","1.54178","CuKα","","0.0575","0.0435","","","0.1022","0.1095","","","","","","1.008","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1545091","5.2533","0.0002","12.0015","0.0005","16.3874","0.0007","74.879","0.002","84.088","0.002","80.148","0.002","980.85","0.07","100","2","100","2","","","","","","","","6","P 1","P 1","1","","isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-D-alaninate","","- C18 H17 F5 N O5 P -","- C18 H17 F5 N O5 P -","- C36 H34 F10 N2 O10 P2 -","2","2","","McCabe Dunn, Jamie M.; Reibarkh, Mikhail; Sherer, Edward C.; Orr, Robert K.; Ruck, Rebecca T.; Simmons, Bryon; Bellomo, Ana","The protecting-group free selective 3′-functionalization of nucleosides","Chem. Sci.","2017","8","4","2804","","10.1039/C6SC05081F","","","1.54178","CuKα","","0.0368","0.0351","","","0.0865","0.0877","","","","","","0.989","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1545092","19.2401","0.0006","7.48163","0.00017","19.9656","0.0006","90","","104.461","0.003","90","","2782.94","0.14","140","0.1","140","0.1","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C16 H15 Br O2 -","- C16 H15 Br O2 -","- C128 H120 Br8 O16 -","8","2","","Kossler, D.; Cramer, N.","Neutral chiral cyclopentadienyl Ru(ii)Cl catalysts enable enantioselective [2+2]-cycloadditions","Chem. Sci.","2017","8","3","1862","","10.1039/C6SC05092A","","x-ray","1.54184","CuKα","","0.0352","0.0327","","","0.0833","0.0852","","","","","","1.034","","","","has coordinates","193750","2020-10-21","18:00:00",""
"1545093","10.9092","0.0006","12.5543","0.0004","15.2599","0.0009","86.71","0.004","83.989","0.005","89.249","0.004","2074.99","0.18","100","0.1","100.01","0.1","","","","","","","","5","P 1","P 1","1","","","","- C54 H51 Cl O2 Ru -","- C54 H51 Cl O2 Ru -","- C108 H102 Cl2 O4 Ru2 -","2","2","","Kossler, D.; Cramer, N.","Neutral chiral cyclopentadienyl Ru(ii)Cl catalysts enable enantioselective [2+2]-cycloadditions","Chem. Sci.","2017","8","3","1862","","10.1039/C6SC05092A","","x-ray","1.54184","CuKα","","0.0629","0.0535","","","0.1404","0.1545","","","","","","1.09","","","","has coordinates,has disorder","193750","2020-10-21","18:00:00",""
"1545094","12.7416","0.0003","15.3629","0.0004","22.5851","0.0006","90","","90","","90","","4420.99","0.19","100","2","100","2","","","","","","","","8","P 21 21 21","P 2ac 2ab","19","","","","- C46 H50 Br Cl2 N3 O2 P2 Pd -","- C46 H50 Br Cl2 N3 O2 P2 Pd -","- C184 H200 Br4 Cl8 N12 O8 P8 Pd4 -","4","1","","Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T.","A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions","Chem. Sci.","2017","8","4","2841","","10.1039/C6SC05472B","","","1.54178","CuKα","","0.0214","0.0205","","","0.0506","0.0511","","","","","","1.044","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1545095","7.6802","0.0004","15.4523","0.0007","18.383","0.0009","90","","90","","90","","2181.63","0.18","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H28 Br2 N2 P2 Pd -","- C18 H28 Br2 N2 P2 Pd -","- C72 H112 Br8 N8 P8 Pd4 -","4","1","","Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T.","A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions","Chem. Sci.","2017","8","4","2841","","10.1039/C6SC05472B","","","1.54178","CuKα","","0.0263","0.0246","","","0.0556","0.057","","","","","","1.085","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1545096","23.434","0.0011","10.7208","0.0005","10.6091","0.0005","90","","95.3448","0.0014","90","","2653.7","0.2","100","2","100","2","","","","","","","","7","C 1 2 1","C 2y","5","","","","- C25 H32 Br N3 O P2 Pd -","- C25 H32 Br N3 O P2 Pd -","- C100 H128 Br4 N12 O4 P8 Pd4 -","4","1","","Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T.","A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions","Chem. Sci.","2017","8","4","2841","","10.1039/C6SC05472B","","","1.54178","CuKα","","0.0234","0.0229","","","0.0562","0.0566","","","","","","1.076","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1545097","8.7715","0.0004","15.9157","0.0008","36.3389","0.0018","90","","90","","90","","5073.1","0.4","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C26 H24 N2 O6 S2 -","- C26 H24 N2 O6 S2 -","- C208 H192 N16 O48 S16 -","8","2","","Liu, Ren-Rong; Hu, Jiang-Ping; Hong, Jian-Jun; Lu, Chuan-Jun; Gao, Jian-Rong; Jia, Yi-Xia","Enantioselective [2 + 2] cycloaddition of N-allenamides with cyclic N-sulfonylketimines: access to polysubstituted azetidines bearing quaternary stereocenters","Chem. Sci.","2017","8","4","2811","","10.1039/C6SC05450A","","","0.71073","MoKα","","0.0542","0.042","","","0.0976","0.1043","","","","","","1.065","","","","has coordinates","195000","2020-10-21","18:00:00",""
"1545143","5.8387","0.0001","15.6232","0.0003","25.7309","0.0006","90","","90","","90","","2347.15","0.08","130","","130","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C31 H28 O2 -","- C31 H28 O2 -","- C124 H112 O8 -","4","1","","Guo, Rui; Zheng, Xinxin; Zhang, Dayong; Zhang, Guozhu","Rhodium(i)-catalyzed stereoselective [4+2] cycloaddition of oxetanols with alkynes through C(sp(3))-C(sp(3)) bond cleavage.","Chemical science","2017","8","4","3002","3006","10.1039/c6sc05246k","","","1.54178","CuKα","","0.0445","0.0395","","","0.0904","0.0928","","","","","","0.99","","","","has coordinates","196343","2020-10-21","18:00:00",""
"1545144","12.8937","0.0002","6.0514","0.0001","14.068","0.0002","90","","107.517","0.001","90","","1046.75","0.03","130","","130","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C26 H26 O3 -","- C26 H26 O3 -","- C52 H52 O6 -","2","1","","Guo, Rui; Zheng, Xinxin; Zhang, Dayong; Zhang, Guozhu","Rhodium(i)-catalyzed stereoselective [4+2] cycloaddition of oxetanols with alkynes through C(sp(3))-C(sp(3)) bond cleavage.","Chemical science","2017","8","4","3002","3006","10.1039/c6sc05246k","","","1.54178","CuKα","","0.0383","0.0379","","","0.0942","0.0948","","","","","","1.057","","","","has coordinates","196343","2020-10-21","18:00:00",""
"1545162","9.302","0.0002","9.7698","0.0002","16.9249","0.0004","84.505","0.001","86.765","0.001","71.597","0.001","1452.19","0.06","100","2","100","2","","","","","","","","4","P 1","P 1","1","","","","- C53 H90 N10 O11 -","- C53 H90 N10 O11 -","- C53 H90 N10 O11 -","1","1","","Tomsett, Michael; Maffucci, Irene; Le Bailly, Bryden A. F.; Byrne, Liam; Bijvoets, Stefan M.; Lizio, M. Giovanna; Raftery, James; Butts, Craig P.; Webb, Simon J.; Contini, Alessandro; Clayden, Jonathan","A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal.","Chemical science","2017","8","4","3007","3018","10.1039/c6sc05474a","","","1.54178","CuKα","","0.0513","0.0503","","","0.1414","0.1423","","","","","","1.289","","","","has coordinates","196341","2020-10-21","18:00:00",""
"1545163","13.6336","0.0003","14.6369","0.0003","33.2755","0.0007","90","","89.215","0.002","90","","6639.6","0.2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C55 H93 N11 O11 -","- C55 H93 N11 O11 -","- C220 H372 N44 O44 -","4","2","","Tomsett, Michael; Maffucci, Irene; Le Bailly, Bryden A. F.; Byrne, Liam; Bijvoets, Stefan M.; Lizio, M. Giovanna; Raftery, James; Butts, Craig P.; Webb, Simon J.; Contini, Alessandro; Clayden, Jonathan","A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal.","Chemical science","2017","8","4","3007","3018","10.1039/c6sc05474a","","","1.5418","CuKα","","0.1879","0.1544","","","0.3885","0.4276","","","","","","1.383","","","","has coordinates","196341","2020-10-21","18:00:00",""
"1545166","9.9986","0.0015","18.897","0.003","12.05","0.0019","90","","91.502","0.006","90","","2276","0.6","100","0.2","100","0.2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C41 H57 F7 N3 O12 P -","- C41 H57 F7 N3 O12 P -","- C82 H114 F14 N6 O24 P2 -","2","1","","Saito, Fumito; Bode, Jeffrey W.","Synthesis and stabilities of peptide-based [1]rotaxanes: molecular grafting onto lasso peptide scaffolds","Chem. Sci.","2017","8","4","2878","","10.1039/C7SC00021A","","x-ray","0.71073","MoKα","","0.0486","0.0366","","","0.0686","0.0732","","","","","","1.013","","","","has coordinates","195002","2020-10-21","18:00:00",""
"1545174","13.0121","0.001","5.2339","0.0004","19.82","0.0016","90","","90","","90","","1349.82","0.18","142","2","142","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H12 B Cl O3 -","- C15 H12 B Cl O3 -","- C60 H48 B4 Cl4 O12 -","4","1","","Hazra, Gurupada; Maity, Sanjay; Bhowmick, Sudipto; Ghorai, Prasanta","Organocatalytic, enantioselective synthesis of benzoxaboroles via Wittig/oxa-Michael reaction Cascade of α-formyl boronic acids.","Chemical science","2017","8","4","3026","3030","10.1039/c6sc04522g","","","0.71073","MoKα","","0.0551","0.0394","","","0.1151","0.1266","","","","","","0.969","","","","has coordinates","196337","2020-10-21","18:00:00",""
"1545175","9.16074","0.00006","6.01447","0.00004","10.6243","0.0001","90","","92.073","0.001","90","","584.984","0.008","100","2","100","2","","","","","","","synthesis as described","3","P 1 21 1","P 2yb","4","","(2S,3R,3aR,7aS)-5-Oxo-2-phenylhexahydro-4H-furo[2,3-b]pyran-3-carbaldehyde","","- C14 H14 O4 -","- C14 H14 O4 -","- C28 H28 O8 -","2","1","","Orue, Ane; Uria, Uxue; Roca-López, David; Delso, Ignacio; Reyes, Efraím; Carrillo, Luisa; Merino, Pedro; Vicario, Jose L.","Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights.","Chemical science","2017","8","4","2904","2913","10.1039/c7sc00009j","","x-ray","1.54184","CuKα","","0.0267","0.0266","","","0.0714","0.0716","","","","","","1.073","","","","has coordinates","196340","2020-10-21","18:00:00",""
"1545176","5.5604","0.0001","6.6895","0.0001","33.0826","0.0005","90","","90","","90","","1230.55","0.03","100","2","100","2","","","","","","","synthesis as described","3","P 21 21 21","P 2ac 2ab","19","","(2R,3S,3aR,7aS)-5-Oxo-2-pentylhexahydro-4H-furo[2,3-b]pyran-3-carbaldehyde","","- C13 H20 O4 -","- C13 H20 O4 -","- C52 H80 O16 -","4","1","","Orue, Ane; Uria, Uxue; Roca-López, David; Delso, Ignacio; Reyes, Efraím; Carrillo, Luisa; Merino, Pedro; Vicario, Jose L.","Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights.","Chemical science","2017","8","4","2904","2913","10.1039/c7sc00009j","","x-ray","1.54184","CuKα","","0.0327","0.0306","","","0.0702","0.0711","","","","","","1.088","","","","has coordinates","196340","2020-10-21","18:00:00",""
"1545177","8.9615","0.00009","10.02283","0.0001","17.71277","0.00019","90","","90","","90","","1590.95","0.03","100.01","0.1","100.15","","","","","","","","synthesis as described","3","P 21 21 21","P 2ac 2ab","19","","(2S,3S,3aS,7aR)-3-(1,3-dioxolan-2-yl)-2-phenyltetrahydro-4H,6H-spiro[furo[2,3-b]pyran-5,2'-[1,3]dioxolane]","","- C18 H22 O6 -","- C18 H22 O6 -","- C72 H88 O24 -","4","1","","Orue, Ane; Uria, Uxue; Roca-López, David; Delso, Ignacio; Reyes, Efraím; Carrillo, Luisa; Merino, Pedro; Vicario, Jose L.","Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights.","Chemical science","2017","8","4","2904","2913","10.1039/c7sc00009j","","","1.54184","CuKα","","0.0255","0.0246","","","0.0631","0.0638","","","","","","1.0626","","","","has coordinates","278046","2022-09-21","15:45:40",""
"1545178","6.8159","0.0003","9.972","0.0005","17.7839","0.0008","90","","98.748","0.002","90","","1194.68","0.1","100","2","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C10 H11 N3 O6 S -","- C10 H11 N3 O6 S -","- C40 H44 N12 O24 S4 -","4","2","","Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak","Expanding a fluorescent RNA alphabet: synthesis, photophysics and utility of isothiazole-derived purine nucleoside surrogates.","Chemical science","2017","8","4","2983","2993","10.1039/c6sc05354h","","x-ray","1.54178","CuKα","","0.0312","0.0307","","","0.0865","0.0868","","","","","","1.109","","","","has coordinates","196338","2020-10-21","18:00:00",""
"1545179","15.3538","0.0006","4.3958","0.0002","17.1443","0.0006","90","","112.351","0.001","90","","1070.18","0.07","100","2","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H8 Br N5 O S -","- C8 H8 Br N5 O S -","- C32 H32 Br4 N20 O4 S4 -","4","1","","Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak","Expanding a fluorescent RNA alphabet: synthesis, photophysics and utility of isothiazole-derived purine nucleoside surrogates.","Chemical science","2017","8","4","2983","2993","10.1039/c6sc05354h","","x-ray","1.54178","CuKα","","0.0227","0.0218","","","0.0555","0.0562","","","","","","1.079","","","","has coordinates","196338","2020-10-21","18:00:00",""
"1545180","8.0883","0.0002","10.9716","0.0003","16.0771","0.0004","72.07","0.001","80.273","0.001","86.279","0.002","1337.78","0.06","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C10 H15.5 N4 O6.75 S -","- C10 H15.5 N4 O6.75 S -","- C40 H62 N16 O27 S4 -","4","4","","Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak","Expanding a fluorescent RNA alphabet: synthesis, photophysics and utility of isothiazole-derived purine nucleoside surrogates.","Chemical science","2017","8","4","2983","2993","10.1039/c6sc05354h","","x-ray","1.54178","CuKα","","0.0311","0.0286","","","0.0758","0.0773","","","","","","1.025","","","","has coordinates","196338","2020-10-21","18:00:00",""
"1545181","8.598","0.0001","8.598","0.0001","10.5541","0.0002","90","","90","","90","","780.22","0.02","293","2","200","2","","","","","","","","3","I -4 2 m","I -4 2","121","","","","- C2.5 H2.5 Np0.12 -","- C2.5 H2.5 Np0.125 -","- C40 H40 Np2 -","16","1","","Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.","Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding","Chem. Sci.","2017","8","4","2553","","10.1039/C7SC00034K","","","0.71073","MoKα","","0.0083","0.0083","","","0.0187","0.0187","","","","","","1.116","","","","has coordinates","195014","2020-10-21","18:00:00",""
"1545182","22.6093","0.001","14.7125","0.001","9.0155","0.0005","90","","90.415","0.001","90","","2998.8","0.3","100","2","173","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C32 H35 K1.5 Np1.5 O0.5 -","- C32 H30 K1.5 Np1.5 O0.5 -","- C128 H120 K6 Np6 O2 -","4","1","","Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.","Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding","Chem. Sci.","2017","8","4","2553","","10.1039/C7SC00034K","","","0.71073","MoKα","","0.0399","0.033","","","0.0753","0.0783","","","","","","1.062","","","","has coordinates,has disorder","195014","2020-10-21","18:00:00",""
"1545183","14.1208","0.0006","8.7037","0.0006","9.5917","0.0005","90","","90","","90","","1178.85","0.11","100","2","173","2","","","","","","","","3","C m c 21","C 2c -2","36","","","","- C15 H15 Np -","- C15 H15 Np -","- C60 H60 Np4 -","4","0.5","","Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.","Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding","Chem. Sci.","2017","8","4","2553","","10.1039/C7SC00034K","","","0.71073","MoKα","","0.0145","0.0141","","","0.0355","0.0359","","","","","","1.033","","","","has coordinates","195014","2020-10-21","18:00:00",""
"1545184","13.6966","0.0015","8.3864","0.0009","14.6562","0.0016","90","","90","","90","","1683.5","0.3","100","2","100","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C19 H21 N2 Np -","- C19 H21 N2 Np -","- C76 H84 N8 Np4 -","4","0.5","","Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.","Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding","Chem. Sci.","2017","8","4","2553","","10.1039/C7SC00034K","","","0.71073","MoKα","","0.0562","0.0237","","","0.0374","0.0431","","","","","","1.053","","","","has coordinates","195014","2020-10-21","18:00:00",""
"1545185","8.298","0.0006","22.1664","0.0017","28.917","0.002","90","","90","","90","","5318.9","0.7","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C24 H39 Np Si3 -","- C24 H39 Np Si3 -","- C192 H312 Np8 Si24 -","8","1","","Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.","Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding","Chem. Sci.","2017","8","4","2553","","10.1039/C7SC00034K","","","0.71073","MoKα","","0.0866","0.0393","","","0.049","0.0567","","","","","","1.027","","","","has coordinates","195014","2020-10-21","18:00:00",""
"1545242","15.3026","0.0006","12.0184","0.0004","10.1214","0.0004","90","","90.552","0.003","90","","1861.37","0.12","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","4-(4-bromophenyl)-2-fluoro-N-phenylchromane-5-carboxamide","","- C22 H17 Br F N O2 -","- C22 H17 Br F N O2 -","- C88 H68 Br4 F4 N4 O8 -","4","1","","Thornbury, Richard T.; Saini, Vaneet; Fernandes, Talita de A; Santiago, Celine B.; Talbot, Eric P. A.; Sigman, Matthew S.; McKenna, Jeffrey M.; Toste, F. Dean","The development and mechanistic investigation of a palladium-catalyzed 1,3-arylfluorination of chromenes.","Chemical science","2017","8","4","2890","2897","10.1039/c6sc05102b","","","1.54178","CuKα","","0.0447","0.0372","","","0.0915","0.0963","","","","","","1.038","","","","has coordinates","196342","2020-10-21","18:00:00",""
"1545255","10.4852","0.001","10.4852","0.001","23.308","0.003","90","","90","","120","","2219.2","0.4","240","0.14","240","0.14","","","","","","","","6","P 63/m","-P 6c","176","","","","- C30 H30 B2 F8 Fe N24 -","- C30 H30 B2 F7.99 Fe N24 -","- C60 H60 B4 F15.98 Fe2 N48 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","","x-ray","0.71073","MoKα","","0.2252","0.1085","","","0.2302","0.3038","","","","","","1.055","","","","has coordinates,has disorder","194998","2020-10-21","18:00:00",""
"1545256","10.369","0.0005","10.369","0.0005","22.9628","0.0015","90","","90","","120","","2138.1","0.2","120","2","120.15","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C30 H30 B2 F8 Fe N24 -","- C30 H30 B2 F8 Fe N24 -","- C60 H60 B4 F16 Fe2 N48 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","","","0.71073","MoKα","","0.1389","0.109","","","0.2739","0.2978","","","","","","1.08","","","","has coordinates,has disorder","194998","2020-10-21","18:00:00",""
"1545257","10.55931","0.00006","10.55931","0.00006","23.6672","0.0002","90","","90","","120","","2285.33","0.03","298","","298","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C31.12 H30 Cl2 Fe N24 O10.24 -","- C31.1232 H30 Cl2 Fe N24 O10.2464 -","- C62.2464 H60 Cl4 Fe2 N48 O20.4928 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","2.183","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545258","10.52034","0.00006","10.52034","0.00006","23.5917","0.0003","90","","90","","120","","2261.25","0.03","298","","298","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C31.63 H33.26 Cl2 Fe N24 O8 -","- C31.6356 H33.2712 Cl2 Fe N24 O8 -","- C63.2712 H66.5424 Cl4 Fe2 N48 O16 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","1.919","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545259","10.5426","0.0002","10.5426","0.0002","23.6588","0.0005","90","","90","","120","","2277.29","0.08","298","","298","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C30.78 H33.12 Cl2 Fe N24 O8 -","- C30.78 H33.12 Cl2 Fe N24 O8 -","- C61.56 H66.24 Cl4 Fe2 N48 O16 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","1.285","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545260","10.57127","0.0001","10.57127","0.0001","23.4813","0.00037","90","","90","","120","","2272.52","0.05","298","","298","","","","","","","","","7","P 63/m","-P 6c","176","","","","- C31.044 H30 B2 F8 Fe N24 O2.088 -","- C31.044 H30 B2 F8 Fe N24 O2.088 -","- C62.088 H60 B4 F16 Fe2 N48 O4.176 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","3.271","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545261","10.57281","0.000077","10.57281","0.000077","23.49996","0.00033","90","","90","","120","","2274.99","0.04","298","","298","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C31.8 H33.6 B2 F8 Fe N24 -","- C31.7976 H33.5952 B2 F8 Fe N24 -","- C63.5952 H67.1904 B4 F16 Fe2 N48 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","3.738","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545262","10.5681","0.00007","10.5681","0.00007","23.4989","0.0003","90","","90","","120","","2272.86","0.04","298","","298","","","","","","","","","6","P 63/m","-P 6c","176","","","","- C30.84 H33.36 B2 F8 Fe N24 -","- C30.84 H33.36 B2 F8 Fe N24 -","- C61.68 H66.72 B4 F16 Fe2 N48 -","2","0.166667","","Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez","Gas confinement in compartmentalized coordination polymers for highly selective sorption","Chem. Sci.","2017","8","4","3109","","10.1039/C6SC05122G","powder diffraction","","0.799933","","","","","","","","","","","3.442","","","","","","","has coordinates","213921","2020-10-21","18:00:00",""
"1545263","18.258","0.003","11.064","0.0009","14.334","0.0013","90","","101.816","0.005","90","","2834.2","0.6","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 Cl2 Co N4 O9 -","- C24 H26 Cl2 Co N4 O9 -","- C96 H104 Cl8 Co4 N16 O36 -","4","1","","Vallejo, J.; Pardo, E.; Viciano-Chumillas, M.; Castro, I.; Amorós, P.; Déniz, M.; Ruiz-Pérez, C.; Yuste-Vivas, C.; Krzystek, J.; Julve, M.; Lloret, F.; Cano, J.","Reversible solvatomagnetic switching in a single-ion magnet from an entatic state","Chem. Sci.","2017","8","5","3694","","10.1039/C6SC05188J","","x-ray","0.71073","MoKα","","0.1511","0.0786","","","0.168","0.2024","","","","","","1.066","","","","has coordinates","196336","2020-10-21","18:00:00",""
"1545264","18.0546","0.0011","11.9616","0.0007","13.4228","0.0007","90","","105.413","0.003","90","","2794.6","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H24 Cl2 Co N4 O8 -","- C24 H24 Cl2 Co N4 O8 -","- C96 H96 Cl8 Co4 N16 O32 -","4","1","","Vallejo, J.; Pardo, E.; Viciano-Chumillas, M.; Castro, I.; Amorós, P.; Déniz, M.; Ruiz-Pérez, C.; Yuste-Vivas, C.; Krzystek, J.; Julve, M.; Lloret, F.; Cano, J.","Reversible solvatomagnetic switching in a single-ion magnet from an entatic state","Chem. Sci.","2017","8","5","3694","","10.1039/C6SC05188J","","","0.71073","MoKα","","0.1351","0.0805","","","0.2239","0.265","","","","","","0.972","","","","has coordinates","196336","2020-10-21","18:00:00",""
"1545265","9.728","0.0012","18.602","0.002","21.538","0.003","90","","95.419","0.002","90","","3880.1","0.8","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","ClOlumboleRuthenocene","","- C38 H55 Cl Pb Ru Si2 -","- C38 H55 Cl Pb Ru Si2 -","- C152 H220 Cl4 Pb4 Ru4 Si8 -","4","1","","Nakada, Marisa; Kuwabara, Takuya; Furukawa, Shunsuke; Hada, Masahiko; Minoura, Mao; Saito, Masaichi","Synthesis and reactivity of a ruthenocene-type complex bearing an aromatic π-ligand with the heaviest group 14 element","Chem. Sci.","2017","8","4","3092","","10.1039/C6SC04843A","","","0.71073","MoKα","","0.0699","0.0361","","","0.0603","0.0671","","","","","","1.023","","","","has coordinates","195005","2020-10-21","18:00:00",""
"1545266","10.393","0.0005","22.3163","0.001","39.5129","0.0017","90","","90","","90","","9164.4","0.7","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","IodoPlumboleRuthenocene","","- C44 H69 I Pb Ru Si2 -","- C44 H69 I Pb Ru Si2 -","- C352 H552 I8 Pb8 Ru8 Si16 -","8","1","","Nakada, Marisa; Kuwabara, Takuya; Furukawa, Shunsuke; Hada, Masahiko; Minoura, Mao; Saito, Masaichi","Synthesis and reactivity of a ruthenocene-type complex bearing an aromatic π-ligand with the heaviest group 14 element","Chem. Sci.","2017","8","4","3092","","10.1039/C6SC04843A","","","0.71073","MoKα","","0.069","0.0471","","","0.0918","0.0987","","","","","","1.077","","","","has coordinates,has disorder","195005","2020-10-21","18:00:00",""
"1545267","16.7796","0.0015","11.2019","0.0011","21.597","0.002","90","","98.91","0.001","90","","4010.5","0.6","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40.55 H59.95 Cl0.15 Pb Ru Si2 -","- C40.55 H59.95 Cl0.15 Pb Ru Si2 -","- C162.2 H239.8 Cl0.6 Pb4 Ru4 Si8 -","4","1","","Nakada, Marisa; Kuwabara, Takuya; Furukawa, Shunsuke; Hada, Masahiko; Minoura, Mao; Saito, Masaichi","Synthesis and reactivity of a ruthenocene-type complex bearing an aromatic π-ligand with the heaviest group 14 element","Chem. Sci.","2017","8","4","3092","","10.1039/C6SC04843A","","","0.71073","MoKα","","0.0289","0.023","","","0.0499","0.0518","","","","","","1.025","","","","has coordinates,has disorder","195005","2020-10-21","18:00:00",""
"1545268","12.7785","0.0007","14.3628","0.0008","15.1226","0.0009","97.836","0.001","96.992","0.001","93.261","0.001","2721.5","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","Anionic PlumboleRuthenocene","","- C54 H87 Li O4 Pb Ru Si2 -","- C54 H87 Li O4 Pb Ru Si2 -","- C108 H174 Li2 O8 Pb2 Ru2 Si4 -","2","1","","Nakada, Marisa; Kuwabara, Takuya; Furukawa, Shunsuke; Hada, Masahiko; Minoura, Mao; Saito, Masaichi","Synthesis and reactivity of a ruthenocene-type complex bearing an aromatic π-ligand with the heaviest group 14 element","Chem. Sci.","2017","8","4","3092","","10.1039/C6SC04843A","","","0.71073","MoKα","","0.0467","0.038","","","0.0831","0.0872","","","","","","1.005","","","","has coordinates","195005","2020-10-21","18:00:00",""
"1545280","22.851","0.007","9.929","0.003","16.292","0.008","90","","131.487","0.002","90","","2769","1.8","110","2","110","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","PNPRh(C2F4)","PNPRh(C2F4)","","- C28 H40 F4 N P2 Rh -","- C28 H40 F4 N P2 Rh -","- C112 H160 F16 N4 P8 Rh4 -","4","0.5","","Pell, Christopher J.; Zhu, Yanjun; Huacuja, Rafael; Herbert, David E.; Hughes, Russell P.; Ozerov, Oleg V.","Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh","Chem. Sci.","2017","8","4","3178","","10.1039/C6SC05391B","","","0.71073","MoKα","","0.0327","0.0293","","","0.0836","0.0862","","","","","","1.045","","","","has coordinates","195007","2020-10-21","18:00:00",""
"1545281","16.693","0.006","16.565","0.006","9.888","0.004","90","","90","","90","","2734.2","1.8","110","2","110","2","","","","","","","","6","P n a 21","P 2c -2n","33","none(PNP)Rh=CF2","(PNP)Rh=CF2","","- C27 H40 F2 N P2 Rh -","- C27 H40 F2 N P2 Rh -","- C108 H160 F8 N4 P8 Rh4 -","4","1","","Pell, Christopher J.; Zhu, Yanjun; Huacuja, Rafael; Herbert, David E.; Hughes, Russell P.; Ozerov, Oleg V.","Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh","Chem. Sci.","2017","8","4","3178","","10.1039/C6SC05391B","","","0.71073","MoKα","","0.053","0.0357","","","0.0751","0.0828","","","","","","1.062","","","","has coordinates","195007","2020-10-21","18:00:00",""
"1545282","20.427","0.005","19.756","0.005","11.606","0.003","90","","90","","90","","4684","2","110","2","110","2","","","","","","","","8","P n a 21","P 2c -2n","33","[(PNP)RhCF][CHB11Cl11]","[(PNP)RhCF][CHB11Cl11]","","- C28 H41 B11 Cl11 F N P2 Rh -","- C28 H41 B11 Cl11 F N P2 Rh -","- C112 H164 B44 Cl44 F4 N4 P8 Rh4 -","4","1","","Pell, Christopher J.; Zhu, Yanjun; Huacuja, Rafael; Herbert, David E.; Hughes, Russell P.; Ozerov, Oleg V.","Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh","Chem. Sci.","2017","8","4","3178","","10.1039/C6SC05391B","","","0.71073","MoKα","","0.0683","0.059","","","0.1451","0.1511","","","","","","1.075","","","","has coordinates","195007","2020-10-21","18:00:00",""
"1545287","12.2247","0.0006","12.3904","0.0005","15.0274","0.0007","106.67","0.004","96.765","0.004","118.889","0.003","1817.8","0.18","133","2","133","2","","","","","","","","6","P -1","-P 1","2","","","","- C56 H94 Cl4 Cu4 N10 O24 -","- C56 H94 Cl4 Cu4 N10 O24 -","- C56 H94 Cl4 Cu4 N10 O24 -","1","0.5","","Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.","Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.","Chemical science","2017","8","4","3031","3037","10.1039/c6sc04820j","","","0.71073","MoKα","","0.049","0.0339","","","0.0758","0.0799","","","","","","0.953","","","","has coordinates,has disorder","196339","2020-10-21","18:00:00",""
"1545288","10.9869","0.0006","18.6852","0.001","13.1285","0.0007","90","","108.876","0.004","90","","2550.2","0.2","133","2","133","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H71 Cl2 Cu2 N5 O17 -","- C40 H71 Cl2 Cu2 N5 O17 -","- C80 H142 Cl4 Cu4 N10 O34 -","2","0.5","","Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.","Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.","Chemical science","2017","8","4","3031","3037","10.1039/c6sc04820j","","","0.71073","MoKα","","0.0704","0.0566","","","0.1478","0.156","","","","","","1.074","","","","has coordinates,has disorder","196339","2020-10-21","18:00:00",""
"1545289","16.6993","0.0005","15.6606","0.0005","17.7512","0.0006","90","","92.035","0.002","90","","4639.4","0.3","133","2","133","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C36 H64 Cl2 Cu2 N4 O17 -","- C36 H64 Cl2 Cu2 N4 O17 -","- C144 H256 Cl8 Cu8 N16 O68 -","4","1","","Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.","Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.","Chemical science","2017","8","4","3031","3037","10.1039/c6sc04820j","","","0.71073","MoKα","","0.0993","0.0669","","","0.147","0.1623","","","","","","1.055","","","","has coordinates,has disorder","196339","2020-10-21","18:00:00",""
"1545290","14.5909","0.0004","12.6902","0.0003","20.135","0.0006","90","","90","","90","","3728.23","0.17","133","2","133","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C34 H58 Cu2 N4 O8 -","- C34 H58 Cu2 N4 O8 -","- C136 H232 Cu8 N16 O32 -","4","0.5","","Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.","Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.","Chemical science","2017","8","4","3031","3037","10.1039/c6sc04820j","","","0.71073","MoKα","","0.0462","0.0434","","","0.0924","0.0938","","","","","","1.192","","","","has coordinates,has disorder","196339","2020-10-21","18:00:00",""
"1545291","9.5488","0.0004","11.0676","0.0003","18.7942","0.0007","90","","101.996","0.003","90","","1942.84","0.12","133","2","133","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C28 H46 Cu2 F6 N4 O12 S2 -","- C28 H46 Cu2 F6 N4 O12 S2 -","- C56 H92 Cu4 F12 N8 O24 S4 -","2","0.5","","Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.","Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.","Chemical science","2017","8","4","3031","3037","10.1039/c6sc04820j","","","0.71073","MoKα","","0.0387","0.0321","","","0.08","0.0824","","","","","","1.089","","","","has coordinates","196339","2020-10-21","18:00:00",""
"1545338","8.6742","0.0003","8.6742","0.0003","25.3428","0.001","90","","90","","90","","1906.84","0.12","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Ce N O8 Pt2 S8 -","- C24 H44 Ce N O8 Pt2 S8 -","- C48 H88 Ce2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.03","0.0175","","","0.0321","0.0362","","","","","","1.115","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545339","8.5991","0.0003","8.5991","0.0003","25.4694","0.0009","90","","90","","90","","1883.32","0.11","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Ho N O8 Pt2 S8 -","- C24 H44 Ho N O8 Pt2 S8 -","- C48 H88 Ho2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0262","0.017","","","0.0284","0.0306","","","","","","1.1019","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545340","8.6867","0.0004","8.6867","0.0004","25.3813","0.0015","90","","90","","90","","1915.24","0.17","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 La N O8 Pt2 S8 -","- C24 H44 La N O8 Pt2 S8 -","- C48 H88 La2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0466","0.0287","","","0.0489","0.0537","","","","","","1.1112","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545341","8.5697","0.0003","8.5697","0.0003","25.5067","0.001","90","","90","","90","","1873.21","0.12","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Lu N O8 Pt2 S8 -","- C24 H44 Lu N O8 Pt2 S8 -","- C48 H88 Lu2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0243","0.0172","","","0.0365","0.0396","","","","","","1.1172","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545342","8.6502","0.0003","8.6502","0.0003","25.3992","0.0011","90","","90","","90","","1900.52","0.12","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N Nd O8 Pt2 S8 -","- C24 H44 N Nd O8 Pt2 S8 -","- C48 H88 N2 Nd2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0234","0.0166","","","0.0603","0.0671","","","","","","1.0324","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545343","8.6615","0.0004","8.6615","0.0004","25.413","0.0014","90","","90","","90","","1906.52","0.16","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pr Pt2 S8 -","- C24 H44 N O8 Pr Pt2 S8 -","- C48 H88 N2 O16 Pr2 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0231","0.015","","","0.0303","0.0329","","","","","","1.0796","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545344","8.6302","0.0003","8.6302","0.0003","25.4187","0.0009","90","","90","","90","","1893.19","0.11","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pt2 S8 Sm -","- C24 H44 N O8 Pt2 S8 Sm -","- C48 H88 N2 O16 Pt4 S16 Sm2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0213","0.014","","","0.0292","0.0321","","","","","","1.0902","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545345","8.6098","0.0011","8.6098","0.0011","25.515","0.004","90","","90","","90","","1891.4","0.5","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Dy N O8 Pt2 S8 -","- C24 H44.0001 Dy N O8 Pt2 S8 -","- C48 H88.0002 Dy2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0283","0.0182","","","0.0374","0.0409","","","","","","1.0728","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545346","8.5844","0.0004","8.5844","0.0004","25.5043","0.0014","90","","90","","90","","1879.46","0.16","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pt2 S8 Tm -","- C24 H44 N O8 Pt2 S8 Tm -","- C48 H88 N2 O16 Pt4 S16 Tm2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0325","0.0189","","","0.0336","0.0374","","","","","","1.0957","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545347","8.5854","0.0004","8.5854","0.0004","25.5257","0.0015","90","","90","","90","","1881.48","0.17","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pt2 S8 Y -","- C24 H44 N O8 Pt2 S8 Y -","- C48 H88 N2 O16 Pt4 S16 Y2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0225","0.0143","","","0.0296","0.0327","","","","","","1.0591","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545348","8.5693","0.0004","8.5693","0.0004","25.5201","0.0014","90","","90","","90","","1874.02","0.16","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pt2 S8 Yb -","- C24 H44 N O8 Pt2 S8 Yb -","- C48 H88 N2 O16 Pt4 S16 Yb2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0217","0.0145","","","0.0296","0.033","","","","","","1.0647","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545349","8.5857","0.0003","8.5857","0.0003","25.5107","0.0009","90","","90","","90","","1880.5","0.11","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Er N O8 Pt2 S8 -","- C24 H44 Er N O8 Pt2 S8 -","- C48 H88 Er2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0219","0.014","","","0.0295","0.0322","","","","","","1.0967","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545350","8.6049","0.0003","8.6049","0.0003","25.4824","0.0011","90","","90","","90","","1886.83","0.12","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pt2 S8 Tb -","- C24 H44 N O8 Pt2 S8 Tb -","- C48 H88 N2 O16 Pt4 S16 Tb2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0298","0.0177","","","0.0347","0.039","","","","","","1.0857","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545351","8.68","0.0004","8.68","0.0004","25.8359","0.0012","90","","90","","90","","1946.54","0.16","295","","295","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Gd N O8 Pt2 S8 -","- C24 H44 Gd N O8 Pt2 S8 -","- C48 H88 Gd2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0316","0.021","","","0.0653","0.074","","","","","","1.0425","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545352","8.6134","0.0003","8.6134","0.0003","25.4434","0.0009","90","","90","","90","","1887.66","0.11","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Gd N O8 Pt2 S8 -","- C24 H44 Gd N O8 Pt2 S8 -","- C48 H88 Gd2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0215","0.0164","","","0.0522","0.0559","","","","","","1.0895","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545353","8.6247","0.0003","8.6247","0.0003","25.4329","0.0009","90","","90","","90","","1891.84","0.11","122","","122","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Eu N O8 Pt2 S8 -","- C24 H44 Eu N O8 Pt2 S8 -","- C48 H88 Eu2 N2 O16 Pt4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0232","0.0165","","","0.0339","0.0362","","","","","","1.1136","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545354","8.6832","0.0002","8.6832","0.0002","25.8856","0.0009","90","","90","","90","","1951.72","0.09","295","","295","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 Gd N O8 Pd2 S8 -","- C24 H44 Gd N O8 Pd2 S8 -","- C48 H88 Gd2 N2 O16 Pd4 S16 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.048","0.0283","","","0.048","0.0533","","","","","","1.1018","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545355","8.6638","0.0003","8.6638","0.0003","25.8747","0.0009","90","","90","","90","","1942.19","0.12","295","","295","","","","","","","","","7","P 4/m c c","-P 4 2c","124","","","","- C24 H44 N O8 Pd2 S8 Y -","- C24 H44 N O8 Pd2 S8 Y -","- C48 H88 N2 O16 Pd4 S16 Y2 -","2","0.125","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0378","0.0246","","","0.0467","0.0514","","","","","","1.0878","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545356","12.6485","0.0007","12.6485","0.0007","15.1509","0.0008","90","","90","","90","","2423.9","0.2","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Dy O8 P Pt2 S8 -","- C40 H44 Dy O8 P Pt2 S8 -","- C80 H88 Dy2 O16 P2 Pt4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0478","0.0245","","","0.0357","0.0405","","","","","","1.007","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545357","12.6436","0.0005","12.6436","0.0005","15.1616","0.0007","90","","90","","90","","2423.74","0.18","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 O8 P Pt2 S8 Y -","- C40 H44 O8 P Pt2 S8 Y -","- C80 H88 O16 P2 Pt4 S16 Y2 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0242","0.0176","","","0.0344","0.0363","","","","","","1.0376","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545358","12.8","0.002","12.8","0.002","15.345","0.003","90","","90","","90","","2514.1","0.7","295","","295","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Gd O8 P Pt2 S8 -","- C40 H44 Gd O8 P Pt2 S8 -","- C80 H88 Gd2 O16 P2 Pt4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.037","0.0254","","","0.0581","0.064","","","","","","1.051","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545359","12.6459","0.0004","12.6459","0.0004","15.14","0.0005","90","","90","","90","","2421.17","0.13","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Ho O8 P Pt2 S8 -","- C40 H44 Ho O8 P Pt2 S8 -","- C80 H88 Ho2 O16 P2 Pt4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.032","0.0201","","","0.0371","0.0403","","","","","","1.034","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545360","12.6486","0.0006","12.6486","0.0006","15.1552","0.001","90","","90","","90","","2424.6","0.2","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 O8 P Pt2 S8 Tb -","- C40 H44 O8 P Pt2 S8 Tb -","- C80 H88 O16 P2 Pt4 S16 Tb2 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.038","0.0224","","","0.0354","0.0388","","","","","","1.0491","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545361","12.6662","0.0005","12.6662","0.0005","15.1584","0.0006","90","","90","","90","","2431.9","0.17","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Gd O8 P Pt2 S8 -","- C40 H44 Gd O8 P Pt2 S8 -","- C80 H88 Gd2 O16 P2 Pt4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0248","0.0175","","","0.0351","0.0375","","","","","","1.0535","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545362","12.6367","0.0004","12.6367","0.0004","15.1479","0.0006","90","","90","","90","","2418.91","0.14","123","","123","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Er O8 P Pt2 S8 -","- C40 H44 Er O8 P Pt2 S8 -","- C80 H88 Er2 O16 P2 Pt4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0333","0.0207","","","0.0373","0.0407","","","","","","1.0381","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545363","12.8122","0.0007","12.8122","0.0007","15.3823","0.0007","90","","90","","90","","2525","0.2","295","","295","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 Gd O8 P Pd2 S8 -","- C40 H44 Gd O8 P Pd2 S8 -","- C80 H88 Gd2 O16 P2 Pd4 S16 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0577","0.0399","","","0.0915","0.1008","","","","","","1.0199","","","","has coordinates,has disorder","196331","2020-10-21","18:00:00",""
"1545364","12.8004","0.0005","12.8004","0.0005","15.373","0.0006","90","","90","","90","","2518.87","0.17","295","","295","","","","","","","","","7","P 4/n","-P 4a","85","","","","- C40 H44 O8 P Pd2 S8 Y -","- C40 H44 O8 P Pd2 S8 Y -","- C80 H88 O16 P2 Pd4 S16 Y2 -","2","","","Sørensen, Mikkel A.; Weihe, Høgni; Vinum, Morten G.; Mortensen, Jesper S.; Doerrer, Linda H.; Bendix, Jesper","Imposing high-symmetry and tuneable geometry on lanthanide centres with chelating Pt and Pd metalloligands","Chem. Sci.","2017","8","5","3566","","10.1039/C7SC00135E","","","0.71073","MoKα","","0.0667","0.049","","","0.1287","0.1424","","","","","","1.0281","","","","has coordinates","196331","2020-10-21","18:00:00",""
"1545365","9.17488","0.00014","19.0562","0.0003","30.0078","0.0006","90","","93.281","0.0017","90","","5237.91","0.16","150.01","0.1","150.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C55 H80 B Mg N3 O3 -","- C55 H80 B Mg N3 O3 -","- C220 H320 B4 Mg4 N12 O12 -","4","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","x-ray","1.54184","CuKα","","0.0623","0.0472","","","0.1163","0.1262","","","","","","1.017","","","","has coordinates,has disorder","196332","2020-10-21","18:00:00",""
"1545366","11.59209","0.00014","26.2784","0.0003","12.80407","0.00016","90","","91.4753","0.0011","90","","3899.1","0.08","150.01","0.1","150.01","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C42 H59 Mg N3 O -","- C42 H59 Mg N3 O -","- C168 H236 Mg4 N12 O4 -","4","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","x-ray","1.54184","CuKα","","0.0473","0.0367","","","0.0894","0.0952","","","","","","1.017","","","","has coordinates","196332","2020-10-21","18:00:00",""
"1545367","13.48093","0.00017","14.64625","0.00015","18.8268","0.0002","90","","94.1686","0.0012","90","","3707.42","0.07","150","0.1","150","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38.5 H57 B Mg N2 O3 -","- C35 H53 B Mg N2 O3 -","- C140 H212 B4 Mg4 N8 O12 -","4","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","x-ray","1.54184","CuKα","","0.0607","0.0482","","","0.123","0.1306","","","","","","1.024","","","","has coordinates,has disorder","196332","2020-10-21","18:00:00",""
"1545368","11.549","0.0002","33.161","0.0006","13.3198","0.0002","90","","105.633","0.001","90","","4912.46","0.15","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H37 B2 N O5 -","- C22 H37 B2 N O5 -","- C176 H296 B16 N8 O40 -","8","2","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","","0.71073","MoKα","","0.0775","0.0498","","","0.1237","0.139","","","","","","1.011","","","","has coordinates","196332","2020-10-21","18:00:00",""
"1545369","9.7577","0.0002","9.7577","0.0002","17.8748","0.0004","90","","90","","120","","1473.9","0.05","150","0.1","150","0.1","","","","","","","","5","P 31","P 31","144","","","","- C19 H30 B N O3 -","- C19 H30 B N O3 -","- C57 H90 B3 N3 O9 -","3","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","","1.54184","CuKα","","0.0433","0.0413","","","0.1037","0.1053","","","","","","1.049","","","","has coordinates","196332","2020-10-21","18:00:00",""
"1545370","10.0273","0.0004","12.4499","0.0007","21.5324","0.0009","90","","90","","90","","2688.1","0.2","150.01","0.1","150.01","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C25 H43 B2 N O5 -","- C25 H43 B2 N O5 -","- C100 H172 B8 N4 O20 -","4","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","x-ray","0.71073","MoKα","","0.0879","0.0529","","","0.0897","0.101","","","","","","1.049","","","","has coordinates,has disorder","196332","2020-10-21","18:00:00",""
"1545478","26.9274","0.0003","5.87596","0.00008","29.0682","0.0004","90","","90.0555","0.0012","90","","4599.29","0.1","100","2","100","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C23 H33 Cl2 N O3 S -","- C23 H33 Cl2 N O3 S -","- C184 H264 Cl16 N8 O24 S8 -","8","1","","Saint-Dizier, François; Simpkins, Nigel S.","First total synthesis of concavine","Chem. Sci.","2017","8","5","3384","","10.1039/C6SC05627J","","x-ray","1.54184","CuKα","","0.0791","0.0754","","","0.2209","0.2247","","","","","","1.094","","","","has coordinates","196333","2020-10-21","18:00:00",""
"1545511","10.2323","0.0006","13.2844","0.0007","16.9919","0.0009","100.164","0.003","104.521","0.002","95.151","0.002","2179","0.2","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C47 H62 N6 Ti -","- C47 H62 N6 Ti -","- C94 H124 N12 Ti2 -","2","1","","Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.","Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)","Chem. Sci.","2017","8","5","3410","","10.1039/C6SC05610E","","","0.71073","MoKα","","0.0639","0.0444","","","0.1066","0.1178","","","","","","1.026","","","","has coordinates,has disorder","196330","2020-10-21","18:00:00",""
"1545512","18.3497","0.0006","10.3436","0.0003","25.5974","0.0008","90","","108.022","0.002","90","","4620.1","0.3","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C46 H55 N4 P Ti -","- C46 H55 N4 P Ti -","- C184 H220 N16 P4 Ti4 -","4","1","","Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.","Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)","Chem. Sci.","2017","8","5","3410","","10.1039/C6SC05610E","","","0.71073","MoKα","","0.0672","0.0471","","","0.1205","0.134","","","","","","1.048","","","","has coordinates","196330","2020-10-21","18:00:00",""
"1545513","13.1179","0.0008","13.2082","0.0008","13.7748","0.0008","105.738","0.003","99.727","0.003","98.022","0.003","2220.5","0.2","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","","","- C49 H62 N4 O Ti -","- C49 H62 N4 O Ti -","- C98 H124 N8 O2 Ti2 -","2","1","","Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.","Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)","Chem. Sci.","2017","8","5","3410","","10.1039/C6SC05610E","","","0.71073","MoKα","","0.0532","0.0433","","","0.1131","0.1215","","","","","","1.041","","","","has coordinates,has disorder","196330","2020-10-21","18:00:00",""
"1545515","8.4867","0.0002","11.5788","0.0002","16.5698","0.0004","90","","92.762","0.004","90","","1626.35","0.06","223","2","223","2","","","","","","","","3","P 1 c 1","P -2yc","7","","","","- C16 H16 I2 -","- C16 H16 I2 -","- C64 H64 I8 -","4","2","","Janhsen, B.; Daniliuc, C. G.; Studer, A.","Intra- versus intermolecular electron transfer in radical nucleophilic aromatic substitution of dihalo(hetero)arenes ‒ a tool for estimating π-conjugation in aromatic systems","Chem. Sci.","2017","8","5","3547","","10.1039/C7SC00100B","","","0.71073","MoKα","","0.0357","0.0335","","","0.0767","0.0786","","","","","","1.07","","","","has coordinates,has disorder","196325","2020-10-21","18:00:00",""
"1545516","11.4988","0.0003","15.9491","0.0003","8.2449","0.0002","90","","97.906","0.001","90","","1497.71","0.06","223","2","223","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 I2 -","- C16 H14 I2 -","- C64 H56 I8 -","4","1","","Janhsen, B.; Daniliuc, C. G.; Studer, A.","Intra- versus intermolecular electron transfer in radical nucleophilic aromatic substitution of dihalo(hetero)arenes ‒ a tool for estimating π-conjugation in aromatic systems","Chem. Sci.","2017","8","5","3547","","10.1039/C7SC00100B","","","0.71073","MoKα","","0.0467","0.0383","","","0.0866","0.0932","","","","","","1.058","","","","has coordinates,has disorder","196325","2020-10-21","18:00:00",""
"1545517","10.2417","0.0008","17.4702","0.0014","18.1698","0.0015","117.24","0.003","90.58","0.003","92.649","0.003","2885.6","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C66 H62 N7 O7 S -","- C66 H62 N7 O7 S -","- C132 H124 N14 O14 S2 -","2","1","","Martinez-Cuezva, Alberto; Saura-Sanmartin, Adrian; Nicolas-Garcia, Tomas; Navarro, Cristian; Orenes, Raul-Angel; Alajarin, Mateo; Berna, Jose","Photoswitchable interlocked thiodiglycolamide as a cocatalyst of a chalcogeno-Baylis‒Hillman reaction","Chem. Sci.","2017","8","5","3775","","10.1039/C7SC00724H","","","1.54178","CuKα","","0.0497","0.0446","","","0.1443","0.1477","","","","","","1.175","","","","has coordinates,has disorder","196327","2020-10-21","18:00:00",""
"1545518","10.807","0.0002","27","0.0005","28.2406","0.0005","90","","90","","90","","8240.3","0.3","93","","93","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C52 H54 N2 O5 -","- C52 H54 N2 O5 -","- C416 H432 N16 O40 -","8","2","","Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu","Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide","Chem. Sci.","2017","8","4","3260","","10.1039/C7SC00330G","","","1.54187","CuKα","","0.1622","0.0734","","","0.1752","0.2217","","","","","","0.956","","","","has coordinates","194996","2020-10-21","18:00:00",""
"1545519","7.3568","0.0006","10.0126","0.0008","10.8607","0.0009","110.106","0.008","95.309","0.007","106.922","0.008","702.02","0.12","93","","93","","","","","","","","","7","P -1","-P 1","2","","","","- C20 H18 Cu F6 N10 O8 S2 -","- C20 H18 Cu F6 N10 O8 S2 -","- C20 H18 Cu F6 N10 O8 S2 -","1","0.5","","Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu","Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide","Chem. Sci.","2017","8","4","3260","","10.1039/C7SC00330G","","","1.54187","CuKα","","0.1099","0.0797","","","0.1724","0.1943","","","","","","1.027","","","","has coordinates","194996","2020-10-21","18:00:00",""
"1545520","10.7343","0.0003","12.0336","0.0003","28.9712","0.0007","90","","90","","90","","3742.28","0.17","93","","93","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C19 H13 Cl F3 N5 O2 -","- C19 H13 Cl F3 N5 O2 -","- C152 H104 Cl8 F24 N40 O16 -","8","2","","Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu","Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide","Chem. Sci.","2017","8","4","3260","","10.1039/C7SC00330G","","","1.54187","CuKα","","0.0974","0.0745","","","0.1069","0.1159","","","","","","0.89","","","","has coordinates","194996","2020-10-21","18:00:00",""
"1545527","13.7779","0.0004","14.7189","0.0004","21.2291","0.0006","90","","90","","90","","4305.2","0.2","100","2","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C40 H58 N2 Na O7 P3 -","- C40 H58 N2 Na O7 P3 -","- C160 H232 N8 Na4 O28 P12 -","4","1","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","1.54178","CuKα","K-L~3~","0.0649","0.0622","","","0.1736","0.1762","","","","","","1.055","","","","has coordinates,has disorder","196324","2020-10-21","18:00:00",""
"1545528","14.0829","0.0009","20.6872","0.0019","15.9795","0.0014","90","","99.559","0.005","90","","4590.8","0.7","100","","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C45 H38 B F15 N2 O P2 -","- C45 H38 B F15 N2 O P2 -","- C180 H152 B4 F60 N8 O4 P8 -","4","1","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","0.71073","MoKα","K-L~3~","0.1148","0.0572","","","0.1234","0.1501","","","","","","0.983","","","","has coordinates","196324","2020-10-21","18:00:00",""
"1545529","12.9335","0.0012","20.866","0.0018","10.2861","0.0009","90","","90","","90","","2775.9","0.4","100","","100","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C27 H41 B N2 O P2 -","- C27.0002 H41 B1.0002 N2 O1.0002 P2 -","- C108.001 H164 B4.0008 N8 O4.0008 P8 -","4","0.5","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","1.54178","CuKα","K-L~3~","0.0641","0.0597","","","0.1716","0.1764","","","","","","1.082","","","","has coordinates,has disorder","196324","2020-10-21","18:00:00",""
"1545530","14.6157","0.0011","18.3339","0.0015","23.554","0.002","85.401","0.007","81.374","0.006","78.671","0.005","6110.2","0.9","100","","100","","","","","","","","","6","P -1","-P 1","2","","10_polym","","- C218 H276 N4 Na2 O6 P6 -","- C218 H276 N4 Na2 O6 P6 -","- C218 H276 N4 Na2 O6 P6 -","1","0.5","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","1.54178","CuKα","K-L~3~","0.1025","0.085","","","0.2248","0.2404","","","","","","1.02","","","","has coordinates,has disorder","196324","2020-10-21","18:00:00",""
"1545531","21.5089","0.0011","17.8123","0.0009","9.2449","0.0005","90","","90","","90","","3541.9","0.3","100.15","","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","AdamPPCO","","- C38 H53 N3 O P2 -","- C38 H53 N3 O P2 -","- C152 H212 N12 O4 P8 -","4","0.5","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","0.71073","MoKα","K-L~3~","0.0724","0.0483","","","0.1031","0.114","","","","","","1.059","","","","has coordinates","196324","2020-10-21","18:00:00",""
"1545532","27.6426","0.0013","11.7291","0.0006","24.5253","0.0012","90","","103.246","0.002","90","","7740.1","0.7","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C70 H99 N5 Na2 O11 P6 -","- C70 H99 N5 Na2 O11 P6 -","- C280 H396 N20 Na8 O44 P24 -","4","1","","Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy","(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles","Chem. Sci.","2017","8","5","3720","","10.1039/C7SC00300E","","x-ray","1.54178","CuKα","K-L~3~","0.0409","0.0355","","","0.0924","0.0961","","","","","","1.029","","","","has coordinates,has disorder","196324","2020-10-21","18:00:00",""
"1545533","7.472","0.0015","20.571","0.004","24.604","0.005","69.4","0.03","84.5","0.03","85.66","0.03","3520.1","1.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C56.5 H55.25 N8 O17.25 -","- C56 H53.25 N8 O16.25 -","- C112 H106.5 N16 O32.5 -","2","1","","Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan","Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers","Chem. Sci.","2017","8","5","3741","","10.1039/C7SC00430C","","","0.77492","synchrotron","","0.163","0.13","","","0.3808","0.4082","","","","","","1.643","","","","has coordinates","196328","2020-10-21","18:00:00",""
"1545534","34.1155","0.0011","45.9981","0.0011","33.3135","0.0014","90","","109.407","0.004","90","","49307","3","130","2","130","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C172 H112 Ca2 N32 O111 S8 -","- C172 H112 Ca2 N32 O111 S8 -","- C1376 H896 Ca16 N256 O888 S64 -","8","1","","Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan","Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers","Chem. Sci.","2017","8","5","3741","","10.1039/C7SC00430C","","","1.54178","CuKα","","0.2003","0.1324","","","0.3635","0.4119","","","","","","1.48","","","","has coordinates,has disorder","196328","2020-10-21","18:00:00",""
"1545535","28.255","0.004","51.842","0.007","30.331","0.004","90","","110.957","0.002","90","","41490","10","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C103 H97 N16 O38.5 -","- C99.25 H57.5 N16 O33.75 -","- C1588 H920 N256 O540 -","16","4","","Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan","Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers","Chem. Sci.","2017","8","5","3741","","10.1039/C7SC00430C","","","1.54178","CuKα","","0.2844","0.1773","","","0.4532","0.5229","","","","","","1.688","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1545536","34.859","0.007","29.286","0.006","51.432","0.01","90","","90","","90","","52506","18","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C205.5 H135.5 Ca6.25 N32 O82.5 -","- C205.5 H135.5 Ca6.25 N32 O82.5 -","- C1644 H1084 Ca50 N256 O660 -","8","1","","Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan","Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers","Chem. Sci.","2017","8","5","3741","","10.1039/C7SC00430C","","","0.8856","synchrotron","","0.1603","0.1568","","","0.5004","0.5118","","","","","","2.893","","","","has coordinates,has disorder","196328","2020-10-21","18:00:00",""
"1545543","25.3774","0.0004","8.3627","0.0002","19.7264","0.0004","90","","116.32","0.001","90","","3752.41","0.14","180","2","180","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C29 H50 Cl2 N2 O12 Pd3 -","- C29 H50 Cl2.0001 N2 O12 Pd3 -","- C116 H200 Cl8.0004 N8 O48 Pd12 -","4","0.5","","He, Chuan; Gaunt, Matthew J.","Ligand-assisted palladium-catalyzed C‒H alkenylation of aliphatic amines for the synthesis of functionalized pyrrolidines","Chem. Sci.","2017","8","5","3586","","10.1039/C7SC00468K","","","0.71073","MoKα","","0.068","0.0503","","","0.1271","0.1375","","","","","","1.023","","","","has coordinates","196326","2020-10-21","18:00:00",""
"1545549","28.579","0.008","28.912","0.008","33.323","0.008","90","","90","","90","","27534","13","125","2","125","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C61 H48 N8 S9 U2 -","- C61 H48 N8 S9 U2 -","- C732 H576 N96 S108 U24 -","12","3","","Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.","Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes","Chem. Sci.","2017","8","5","3609","","10.1039/C7SC00382J","","","1.54187","CuKα","","0.1886","0.1684","","","0.4167","0.4471","","","","","","1.456","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1545550","17.3745","0.0005","34.224","0.0008","17.013","0.0005","90","","112.037","0.003","90","","9377.3","0.5","170","2","170","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C100 H112 N8 O2 S2 U2 -","- C100 H112 N8 O2 S2 U2 -","- C400 H448 N32 O8 S8 U8 -","4","0.5","","Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.","Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes","Chem. Sci.","2017","8","5","3609","","10.1039/C7SC00382J","","","0.71073","MoKα","","0.0648","0.039","","","0.0916","0.1019","","","","","","0.804","","","","has coordinates","196334","2020-10-21","18:00:00",""
"1545551","15.9605","0.0003","16.6905","0.0003","18.0699","0.0004","67.132","0.002","86.551","0.002","82.45","0.002","4396.61","0.16","170","2","170","2","","","","","","","","6","P -1","-P 1","2","","","","- C101 H105 N8 O2 S U2 -","- C101 H105 N8 O2 S U2 -","- C202 H210 N16 O4 S2 U4 -","2","1","","Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.","Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes","Chem. Sci.","2017","8","5","3609","","10.1039/C7SC00382J","","","0.71073","MoKα","","0.0771","0.0581","","","0.1282","0.1407","","","","","","1.049","","","","has coordinates","196334","2020-10-21","18:00:00",""
"1545552","29.6933","0.0004","29.9161","0.0004","10.8656","0.0001","90","","90","","90","","9652","0.2","120","2","120","2","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- C106 H130 B K N8 O5 U2 -","- C106 H130 B K N8 O5 U2 -","- C424 H520 B4 K4 N32 O20 U8 -","4","0.5","","Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.","Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes","Chem. Sci.","2017","8","5","3609","","10.1039/C7SC00382J","","","1.54184","CuKα","","0.0626","0.047","","","0.1173","0.1305","","","","","","1.064","","","","has coordinates,has disorder","196334","2020-10-21","18:00:00",""
"1545553","15.5798","0.0008","33.7862","0.0017","20.7334","0.0012","90","","105.543","0.006","90","","10514.6","1","170","2","170","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C110 H138 B N8 Na O6 U2 -","- C110 H138 B N8 Na O6 U2 -","- C440 H552 B4 N32 Na4 O24 U8 -","4","0.5","","Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.","Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes","Chem. Sci.","2017","8","5","3609","","10.1039/C7SC00382J","","","0.71073","MoKα","","0.0948","0.0586","","","0.0996","0.1078","","","","","","1.081","","","","has coordinates,has disorder","196334","2020-10-21","18:00:00",""
"1545595","10.8957","0.0014","13.0496","0.0016","13.9607","0.0017","101.403","0.002","109.481","0.002","104.921","0.002","1718.4","0.4","150","2","149.75","","","","","","","","","4","P -1","-P 1","2","","","","- C39 H51 O3 P -","- C39 H50.988 O3 P -","- C78 H101.976 O6 P2 -","2","1","","Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario","Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers","Chem. Sci.","2017","8","5","3913","","10.1039/C7SC00589J","","","0.71073","MoKα","","0.0761","0.0542","","","0.1362","0.1506","","","","","","1.052","","","","has coordinates,has disorder","196329","2020-10-21","18:00:00",""
"1545596","10.2109","0.0013","18.659","0.002","35.308","0.004","90","","94.153","0.002","90","","6709.4","1.4","150","2","149.55","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H51 O3 P -","- C38.9645 H50.855 O3 P -","- C311.716 H406.84 O24 P8 -","8","2","","Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario","Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers","Chem. Sci.","2017","8","5","3913","","10.1039/C7SC00589J","","","0.71073","MoKα","","0.0787","0.0578","","","0.1415","0.1548","","","","","","1.022","","","","has coordinates,has disorder","217275","2020-10-21","18:00:00",""
"1545631","12.2308","0.0002","12.6838","0.0002","13.0436","0.0009","83.137","0.006","68.061","0.005","70.096","0.005","1764.77","0.15","163","2","163","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H28 F3 Fe I2 N4 O6 S -","- C36 H28 F3 Fe I2 N4 O6 S -","- C72 H56 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.0974","0.08","","","0.2156","0.2652","","","","","","1.21","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545632","12.4864","0.0012","12.4925","0.0012","13.6444","0.0012","65.751","0.009","82.594","0.007","69.191","0.009","1813.6","0.3","270","2","270","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H28 F3 Fe I2 N4 O6 S -","- C36 H28 F3 Fe I2 N4 O6 S -","- C72 H56 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","0.71073","MoKα","","0.0701","0.048","","","0.1203","0.1397","","","","","","1","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545633","12.43","0.003","12.336","0.003","13.183","0.003","111.83","0.03","99.23","0.03","66.05","0.03","1714.8","0.9","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C35 H26 F3 Fe I2 N4 O6 S -","- C35 H26 F3 Fe I2 N4 O6 S -","- C70 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","0.71073","Synchrotron","","0.0884","0.0578","","","0.1453","0.1616","","","","","","1.041","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545634","12.4632","0.0003","12.6561","0.0003","13.365","0.0009","83.298","0.006","67.3","0.005","69.644","0.005","1823","0.16","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H28 F3 Fe I2 N4 O6 S -","- C36 H28 F3 Fe I2 N4 O6 S -","- C72 H56 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.0965","0.0804","","","0.2206","0.2624","","","","","","1.152","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545635","12.0127","0.0013","12.6193","0.0013","13.2123","0.0014","110.546","0.004","92.31","0.004","111.271","0.002","1715.2","0.3","123","2","123","2","","","","","","","","8","P -1","-P 1","2","","","","- C35 H23 F3 Fe I2 N5 O5 S -","- C35 H23 F3 Fe I2 N5 O5 S -","- C70 H46 F6 Fe2 I4 N10 O10 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","0.71073","MoKα","","0.0662","0.0539","","","0.1416","0.147","","","","","","1.097","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545636","11.476","0.0012","13.0698","0.0016","13.4649","0.0016","71.342","0.011","87.437","0.009","68.674","0.011","1776.5","0.4","170","0.1","170","0.1","","","","","","","","8","P -1","-P 1","2","","","","- C35 H26 F3 Fe I2 N4 O6 S -","- C35 H26 F3 Fe I2 N4 O6 S -","- C70 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","0.7107","MoKα","","0.0664","0.0433","","","0.0924","0.1101","","","","","","1.041","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545637","11.5003","0.0002","13.1342","0.0003","13.5498","0.001","71.652","0.005","87.488","0.006","68.858","0.005","1806.23","0.17","213","2","213","2","","","","","","","","8","P -1","-P 1","2","","","","- C35 H26 F3 Fe I2 N4 O6 S -","- C35 H26 F3 Fe I2 N4 O6 S -","- C70 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.0957","0.0841","","","0.2191","0.2653","","","","","","1.208","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545638","11.5289","0.0009","13.1814","0.0011","13.6233","0.0012","71.947","0.005","87.644","0.006","68.871","0.005","1830.2","0.3","292","2","292","2","","","","","","","","8","P -1","-P 1","2","","","","- C35 H26 F3 Fe I2 N4 O6 S -","- C35 H26 F3 Fe I2 N4 O6 S -","- C70 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.1089","0.0809","","","0.1889","0.2282","","","","","","1.114","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545639","12.232","0.002","12.547","0.003","13.279","0.003","81.89","0.03","67.04","0.03","68.25","0.03","1742.9","0.8","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H28 F3 Fe I2 N4 O6 S -","- C36 H28 F3 Fe I2 N4 O6 S -","- C72 H56 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","0.71073","synchrotron","","0.0537","0.05","","","0.1238","0.1305","","","","","","1.063","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545640","10.3759","0.0004","12.8053","0.0005","13.8091","0.001","79.08","0.006","76.267","0.005","86.609","0.006","1749.85","0.17","137","2","137","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H26 F3 Fe I2 N4 O6 S -","- C36 H26 F3 Fe I2 N4 O6 S -","- C72 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.093","0.0829","","","0.2156","0.2451","","","","","","1.205","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545641","10.3585","0.0006","12.9759","0.0006","14.1074","0.0003","78.558","0.006","76.606","0.006","86.265","0.004","1807.59","0.15","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","","","- C36 H26 F3 Fe I2 N4 O6 S -","- C36 H26 F3 Fe I2 N4 O6 S -","- C72 H52 F6 Fe2 I4 N8 O12 S2 -","2","1","","Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.","Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis","Chem. Sci.","2017","8","5","3949","","10.1039/C6SC05317C","","","1.54178","CuKα","","0.1158","0.092","","","0.2474","0.3028","","","","","","1.151","","","","has coordinates","196335","2020-10-21","18:00:00",""
"1545678","9.8938","0.0009","13.3712","0.0012","15.521","0.0014","64.492","0.001","78.484","0.001","71.755","0.001","1755","0.3","100","","100","","","","","","","","","5","P -1","-P 1","2","","[?5:Cs(diglyme)?6-K:?3-K(diglyme)(corannulene trianion)]","","- C32 H38 Cs K2 O6 -","- C32 H38 Cs K2 O6 -","- C64 H76 Cs2 K4 O12 -","2","1","","Spisak, Sarah N.; Rogachev, Andrey Yu.; Zabula, Alexander V.; Filatov, Alexander S.; Clérac, Rodolphe; Petrukhina, Marina A.","Tuning the separation and coupling of corannulene trianion-radicals through sizable alkali metal belts","Chem. Sci.","2017","8","4","3137","","10.1039/C6SC05370J","","","0.71073","MoKα","","0.0549","0.0497","","","0.1158","0.1204","","","","","","1.048","","","","has coordinates,has disorder","194904","2020-10-21","18:00:00",""
"1545989","12.9848","0.001","19.382","0.0015","22.2953","0.0017","90","","99.8421","0.001","90","","5528.5","0.7","273","2","273.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C61 H76 N2 O12 -","- C61 H76 N2 O12 -","- C244 H304 N8 O48 -","4","1","","Zhu, Kelong; Baggi, Giorgio; Vukotic, V. Nicholas; Loeb, Stephen J.","Reversible mechanical protection: building a 3D “suit” around a T-shaped benzimidazole axle","Chem. Sci.","2017","8","5","3898","","10.1039/C7SC00790F","","","0.71073","MoKα","","0.089","0.0561","","","0.131","0.149","","","","","","1.024","","","","has coordinates,has disorder","196226","2020-10-21","18:00:00",""
"1545990","17.819","0.003","17.457","0.003","34.337","0.005","90","","90","","90","","10681","3","173","2","173","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C61 H71 N3 O10 -","- C61 H71 N3 O10 -","- C488 H568 N24 O80 -","8","1","","Zhu, Kelong; Baggi, Giorgio; Vukotic, V. Nicholas; Loeb, Stephen J.","Reversible mechanical protection: building a 3D “suit” around a T-shaped benzimidazole axle","Chem. Sci.","2017","8","5","3898","","10.1039/C7SC00790F","","","0.71073","MoKα","","0.1513","0.1148","","","0.2232","0.2406","","","","","","1.166","","","","has coordinates,has disorder","196226","2020-10-21","18:00:00",""
"1546842","28.9068","0.0004","7.9025","0.0001","8.9889","0.0001","90","","90","","90","","2053.39","0.04","100.01","0.1","100.01","0.1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C24 H20 N2 O6 -","- C24 H20 N2 O6 -","- C96 H80 N8 O24 -","4","1","","Preindl, Johannes; Chakrabarty, Shyamal; Waser, Jérôme","Dearomatization of electron poor six-membered N-heterocycles through [3 + 2] annulation with aminocyclopropanes","Chemical Science","2017","8","10","7112","7118","10.1039/C7SC03197A","","x-ray","1.54184","CuKα","","0.0243","0.0236","","","0.0639","0.0645","","","","","","1.059","","","","has coordinates","282777","2023-04-20","11:56:49",""
"1547319","8.3072","0.0007","7.8052","0.001","25.7246","0.0027","90","","97.491","0.004","90","","1653.7","0.3","","","294","","","","","","","","","4","P 1 21 1","P 2yb","4","dG(C10)2","3',5'-bis-O-decanoyl-2'-deoxyguanosine","","- C30 H49 N5 O6 -","- C30 H49 N5 O6 -","- C60 H98 N10 O12 -","2","1","","Colan E. Hughes; G. N. Manjunatha Reddy; Stefano Masiero; Steven P. Brown; P. Andrew Williams; Kenneth D. M. Harris","Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif","Chemical Science","2017","8","","3971","3979","10.1039/c7sc00587c","powder diffraction","x-ray","1.5406","","","","","","","","","0.17052","","1.69","","","","","","","has coordinates","201225","2020-10-21","18:00:00",""
"1553643","29.3374","0.0007","29.3374","0.0007","29.3374","0.0007","90","","90","","90","","25250.2","1","100","","100.05","","","","","","","","","6","F -4 3 c","F -4a 2 3","219","","","","- C27 H33 B2 F11 Fe N6 -","- C27 H33 B2 F10.9999 Fe N6 -","- C864 H1056 B64 F351.997 Fe32 N192 -","32","0.333333","","Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David","Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.","Chemical science","2017","8","3","2448","2456","10.1039/c6sc04287b","","x-ray","0.71073","MoKα","","0.0572","0.0486","","","0.1456","0.1548","","","","","","1.049","","","","has coordinates","235361","2020-10-21","18:00:00",""
"1553644","11.4603","0.0007","14.9231","0.0008","18.6992","0.0011","110.254","0.003","106.434","0.003","91.133","0.003","2853","0.3","100","","100.02","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H31.5 B2 F10 Fe N6.5 -","- C26 H31.5 B2 F10 Fe N6.5 -","- C104 H126 B8 F40 Fe4 N26 -","4","2","","Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David","Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.","Chemical science","2017","8","3","2448","2456","10.1039/c6sc04287b","","","0.71073","MoKα","","0.0527","0.0448","","","0.1107","0.1153","","","","","","1.059","","","","has coordinates,has disorder","235370","2020-10-21","18:00:00",""
"1553645","13.6092","0.0004","14.5112","0.0004","14.1222","0.0004","90","","90.875","0.001","90","","2788.61","0.14","100","","99.87","","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C25 H30 B2 F10 N6 Zn -","- C24.9995 H29.9985 B2 F10.0005 N6 Zn -","- C99.998 H119.994 B8 F40.002 N24 Zn4 -","4","2","","Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David","Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.","Chemical science","2017","8","3","2448","2456","10.1039/c6sc04287b","","","0.71073","MoKα","","0.0511","0.0429","","","0.1042","0.1088","","","","","","1.025","","","","has coordinates,has disorder","235370","2020-10-21","18:00:00",""
"1553646","16.8376","0.0005","16.8376","0.0005","7.8829","0.0003","90","","90","","120","","1935.43","0.11","100","","100.08","","","","","","","","","6","P 3","P 3","143","","","","- C24 H27 B2 F11 Fe N6 -","- C24 H27 B2 F11 Fe N6 -","- C72 H81 B6 F33 Fe3 N18 -","3","1","","Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David","Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.","Chemical science","2017","8","3","2448","2456","10.1039/c6sc04287b","","","0.71073","MoKα","","0.0375","0.0365","","","0.0948","0.0958","","","","","","1.026","","","","has coordinates,has disorder","235370","2020-10-21","18:00:00",""
"1553647","29.282","0.0008","29.282","0.0008","29.282","0.0008","90","","90","","90","","25107.4","1.2","100","","100.08","","","","","","","","","6","F -4 3 c","F -4a 2 3","219","","","","- C27 H33 B2 F11 N6 Zn -","- C27 H33 B2 F10.9999 N6 Zn -","- C864 H1056 B64 F351.997 N192 Zn32 -","32","0.333333","","Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David","Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.","Chemical science","2017","8","3","2448","2456","10.1039/c6sc04287b","","","0.71073","MoKα","","0.0382","0.0355","","","0.1002","0.103","","","","","","1.073","","","","has coordinates","235370","2020-10-21","18:00:00",""
"1553648","7.0187","0.0004","7.0187","","7.5098","0.0005","90","","90","","90","","369.95","0.03","298","","298","","","","","","","","","7","P 4/m m m","-P 4 2","123","SIFSIX-3-Ni","SIFSIX-3-Ni","","- C8 H8 F6 N4 Ni Si Xe0.34 -","- C8 H8 F6 N4 Ni Si Xe0.3438 -","- C8 H8 F6 N4 Ni Si Xe0.3438 -","1","0.0625","","Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.","Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.","Chemical science","2017","8","3","2373","2380","10.1039/c6sc05012c","powder diffraction","x-ray","0.72768","synchrotron","","","","","","","","0.05565","","4.07","","","","","","","has coordinates","235373","2020-10-21","18:00:00",""
"1553649","7.00122","0.00019","7.00122","","7.49794","0.00021","90","","90","","90","","367.527","0.014","298","","298","","","","","","","","","6","P 4/m m m","-P 4 2","123","SIFSIX-3-Ni","SIFSIX-3-Ni","","- C8 H8 F6 N4 Ni Si -","- C8 H8 F6 N4 Ni Si -","- C8 H8 F6 N4 Ni Si -","1","0.0625","","Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.","Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.","Chemical science","2017","8","3","2373","2380","10.1039/c6sc05012c","powder diffraction","x-ray","0.72768","synchrotron","","","","","","","","0.03824","","4.12","","","","","","","has coordinates","235373","2020-10-21","18:00:00",""
"1553650","6.99732","0.00024","6.99732","","7.49177","0.00027","90","","90","","90","","366.816","0.018","298","","298","","","","","","","","","6","P 4/m m m","-P 4 2","123","SIFSIX-3-Ni","SIFSIX-3-Ni","","- C8 H8 F6 N4 Ni Si -","- C8 H8 F6 N4 Ni Si -","- C8 H8 F6 N4 Ni Si -","1","0.0625","","Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.","Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.","Chemical science","2017","8","3","2373","2380","10.1039/c6sc05012c","powder diffraction","x-ray","0.72768","synchrotron","","","","","","","","0.04738","","3.5","","","","","","","has coordinates","235373","2020-10-21","18:00:00",""
"1553651","7.1831","0.0011","7.1831","0.0011","7.5839","0.0012","90","","90","","90","","391.31","0.1","100","2","100","2","","","","","","","","7","P 4/m m m","-P 4 2","123","SIFSIX-3-Fe","SIFSIX-3-Fe","","- C8 H8 F6 Fe N4 O Si -","- C8 H8 F6 Fe N4 O Si -","- C8 H8 F6 Fe N4 O Si -","1","0.0625","","Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.","Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.","Chemical science","2017","8","3","2373","2380","10.1039/c6sc05012c","","","0.71073","MoKα","","0.0596","0.048","","","0.1543","0.1717","","","","","","1.24","","","","has coordinates","235373","2020-10-21","18:00:00",""