# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-07T12:27:33+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Chemical Science') AND volume = 4 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
"1514378","15.6555","0.0015","18.868","0.0018","18.2423","0.0018","90","","98.761","0.001","90","","5325.7","0.9","110","2","110","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C55 H42 B F22 N P2 Pt -","- C55 H42 B F22 N P2 Pt -","- C220 H168 B4 F88 N4 P8 Pt4 -","4","1","","DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.","Frustrated Lewis pair-like splitting of aromatic C‒H bonds and abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species","Chemical Science","2013","4","2","642","","10.1039/c2sc21385k","","","0.71073","MoKα","","0.0854","0.0758","","","0.1697","0.1738","","","","","","1.029","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514379","15.495","0.002","18.673","0.003","22.444","0.002","90","","125.955","0.007","90","","5256.7","1.3","110","2","110","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C54 H39 B F23 N P2 Pt -","- C54 H39 B F23 N P2 Pt -","- C216 H156 B4 F92 N4 P8 Pt4 -","4","1","","DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.","Frustrated Lewis pair-like splitting of aromatic C‒H bonds and abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species","Chemical Science","2013","4","2","642","","10.1039/c2sc21385k","","","0.71073","MoKα","","0.0376","0.0285","","","0.064","0.067","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514380","19.446","0.02","15.82","0.016","15.256","0.015","90","","107.781","0.014","90","","4469","8","110","2","110","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C25 H35 B11 Cl12 F2 N P2 Pt -","- C25 H35 B11 Cl12 F2 N P2 Pt -","- C100 H140 B44 Cl48 F8 N4 P8 Pt4 -","4","1","","DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.","Frustrated Lewis pair-like splitting of aromatic C‒H bonds and abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species","Chemical Science","2013","4","2","642","","10.1039/c2sc21385k","","","0.71073","MoKα","","0.0941","0.0556","","","0.1086","0.1198","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514381","11.9663","0.0007","12.5933","0.0008","19.2781","0.0012","76.089","0.0008","85.2516","0.0009","62.9902","0.0007","2511.2","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H22 B F2 N5 -","- C30 H22 B F2 N5 -","- C120 H88 B4 F8 N20 -","4","2","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","0.71073","MoKα","","0.1209","0.0562","","","0.1089","0.133","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514382","33.428","0.002","11.5134","0.0007","13.9925","0.0009","90","","111.419","0.003","90","","5013.4","0.5","103","0.1","103","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C30.5 H24 B Cl F2 N4 -","- C30.5 H24 B Cl F2 N4 -","- C244 H192 B8 Cl8 F16 N32 -","8","1","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","0.71073","MoKα","","0.1025","0.0522","","","0.1127","0.1374","","","","","","1.023","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514383","12.0332","0.0008","14.8026","0.001","15.5572","0.001","89.0111","0.0008","83.545","0.0008","72.8575","0.0008","2630.8","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H27 B F2 N4 -","- C32 H27 B F2 N4 -","- C128 H108 B4 F8 N16 -","4","2","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","0.71073","MoKα","","0.0611","0.0432","","","0.1106","0.1217","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514384","10.7533","0.0007","13.3999","0.0008","24.5025","0.0015","91.7881","0.0008","95.0164","0.0008","100.258","0.0008","3457","0.4","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H43 B F2 N4 -","- C40 H43 B F2 N4 -","- C160 H172 B4 F8 N16 -","4","2","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","0.71073","MoKα","","0.0957","0.0597","","","0.1359","0.1575","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514385","15.7903","0.0006","11.9086","0.0005","15.8933","0.0007","90","","94.469","0.0005","90","","2979.5","0.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C36 H35 B F2 N4 -","- C36 H35 B F2 N4 -","- C144 H140 B4 F8 N16 -","4","1","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","0.71073","MoKα","","0.0637","0.0404","","","0.0938","0.1059","","","","","","1.015","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514386","14.0731","0.0002","11.5359","0.0002","31.2056","0.0004","90","","93.7226","0.0005","90","","5055.41","0.13","173","2","173","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C28.5 H18 B Cl3 F2 N4 -","- C28.5 H18 B Cl3 F2 N4 -","- C228 H144 B8 Cl24 F16 N32 -","8","1","","Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.","Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes","Chemical Science","2013","4","2","612","","10.1039/c2sc21307a","","","1.54178","CuKα","","0.0355","0.0335","","","0.0989","0.1009","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514392","11.4992","0.0007","24.3436","0.0015","15.0944","0.001","90","","112.268","0.001","90","","3910.3","0.4","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H56 Cl N O5 -","- C42 H56 Cl N O5 -","- C168 H224 Cl4 N4 O20 -","4","1","","Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.","Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams","Chemical Science","2013","4","2","622","","10.1039/c2sc21240d","","x-ray","0.71073","MoKα","","0.0931","0.0649","","","0.176","0.1983","","","","","","1.063","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1514393","5.1885","0.001","14.53","0.003","19.501","0.004","90","","90","","90","","1470.2","0.5","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 Cl N O -","- C16 H20 Cl N O -","- C64 H80 Cl4 N4 O4 -","4","1","","Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.","Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams","Chemical Science","2013","4","2","622","","10.1039/c2sc21240d","","x-ray","0.71073","MoKα","","0.0309","0.0273","","","0.0629","0.0648","","","","","","1.059","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514394","7.8652","0.0018","13.56","0.003","19.207","0.004","90","","90","","90","","2048.5","0.8","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C24 H18 Cl N O4 -","- C24 H18 Cl N O4 -","- C96 H72 Cl4 N4 O16 -","4","1","","Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.","Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams","Chemical Science","2013","4","2","622","","10.1039/c2sc21240d","","x-ray","0.71073","MoKα","","0.0357","0.0285","","","0.0599","0.0636","","","","","","1.036","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514395","16.49","0.001","16.49","0.001","14.05","0.001","90","","90","","120","","3308.6","0.4","100","2","100","2","","","","","","","synthesis as described","5","P -3 1 c","-P 3 2c","163","","","","- C51 H33 N7 O20 Zn3 -","- C51.04 H24 N6.99 O19.98 Zn3 -","- C102.08 H48 N13.98 O39.96 Zn6 -","2","0.166667","","Park, Hye Jeong; Suh, Myunghyun Paik","Enhanced isosteric heat, selectivity, and uptake capacity of CO2 adsorption in a metal-organic framework by impregnated metal ions","Chemical Science","2013","4","2","685","","10.1039/c2sc21253f","","x-ray","0.8","synchrotron","","0.1193","0.1131","","","0.3384","0.3453","","","","","","1.58","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514396","19.1854","0.0003","19.6691","0.0004","24.6274","0.0004","90","","108.482","0.0009","90","","8814.1","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C84 H90 N2 Pt -","- C84 H90 N2 Pt -","- C336 H360 N8 Pt4 -","4","1","","Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood","Arene C‒H bond activation across Pt(ii)‒OH bonds: catalyzed vs. uncatalyzed pathways","Chemical Science","2013","4","2","770","","10.1039/c2sc21917d","","","0.71073","MoKα","","0.085","0.0616","","","0.1495","0.1603","","","","","","1.077","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514397","12.0941","0.0003","15.39","0.0004","25.2421","0.0005","101.259","0.0009","98.6734","0.001","111.101","0.0007","4171.5","0.18","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C102.5 H113 Cl N2 Pt -","- C78 H85 Cl N2 Pt -","- C156 H170 Cl2 N4 Pt2 -","2","1","","Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood","Arene C‒H bond activation across Pt(ii)‒OH bonds: catalyzed vs. uncatalyzed pathways","Chemical Science","2013","4","2","770","","10.1039/c2sc21917d","","","0.71073","MoKα","","0.041","0.0366","","","0.094","0.097","","","","","","1.075","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514399","6.0689","0.0006","11.699","0.0013","19.4385","0.0019","90","","98.695","0.011","90","","1364.3","0.2","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","tert.-butylglyoxylic acid dimer","","","- C12 H20 O6 -","- C12 H20 O6 -","- C48 H80 O24 -","4","1","","Ley, David; Gerbig, Dennis; Schreiner, Peter R.","Tunneling control of chemical reactions: C‒H insertion versus H-tunneling in tert-butylhydroxycarbene","Chemical Science","2013","4","2","677","","10.1039/c2sc21555a","","","0.71073","MoKα","","0.048","0.0414","","","0.1452","0.1566","","","","","","0.686","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514400","23.5319","0.0008","12.9011","0.0005","16.0719","0.0006","90","","106.846","0.002","90","","4669.8","0.3","143","1","143","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C48 F40 N4 U -","- C48 F40 N4 U -","- C192 F160 N16 U4 -","4","0.5","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0204","0.0179","","","0.0445","0.0456","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514401","38.651","0.003","12.3736","0.0009","19.957","0.0014","90","","99.992","0.003","90","","9399.7","1.2","143","1","143","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C48 H20 F20 N4 U -","- C48 H20 F20 N4 U -","- C384 H160 F160 N32 U8 -","8","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0307","0.0245","","","0.0652","0.0681","","","","","","1.023","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514402","11.0728","0.0003","11.7379","0.0004","20.3378","0.0006","79.419","0.002","80.189","0.001","84.54","0.002","2554.81","0.14","143","1","143","1","","","","","","","","6","P -1","-P 1","2","","","","- C44 H16 F30 N3 O2 U -","- C44 H16 F30 N3 O2 U -","- C88 H32 F60 N6 O4 U2 -","2","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0213","0.0184","","","0.0457","0.0466","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514403","13.4814","0.0008","16.1925","0.001","19.0979","0.0011","76.559","0.003","87.948","0.003","84.674","0.003","4036.9","0.4","143","1","143","1","","","","","","","","7","P -1","-P 1","2","","","","- C88.5 H66 F18 N3 O2 P2 U -","- C88.5 H66 F18 N3 O2 P2 U -","- C177 H132 F36 N6 O4 P4 U2 -","2","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0964","0.0588","","","0.1441","0.167","","","","","","1.096","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514404","10.0174","0.0007","15.9406","0.0012","7.9776","0.0006","90","","90","","90","","1273.89","0.16","143","1","143","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C14 H9 F6 N -","- C14 H9 F6 N -","- C56 H36 F24 N4 -","4","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0263","0.0246","","","0.0642","0.0655","","","","","","1.077","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514405","10.8866","0.0007","11.9211","0.0007","12.8559","0.0008","111.365","0.003","100.052","0.003","109.196","0.003","1382.79","0.16","143","1","143","1","","","","","","","","6","P -1","-P 1","2","","","","- C26 H32 F6 K N O3 -","- C26 H32 F6 K N O3 -","- C52 H64 F12 K2 N2 O6 -","2","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.061","0.0517","","","0.1458","0.1545","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514406","8.4008","0.0005","10.5747","0.0006","11.1333","0.0007","77.131","0.003","69.962","0.003","75.663","0.002","889.84","0.09","143","1","143","1","","","","","","","","6","P -1","-P 1","2","","","","- C16 H10 F10 K N O -","- C16 H10 F10 K N O -","- C32 H20 F20 K2 N2 O2 -","2","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.0285","0.0258","","","0.0722","0.0747","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514407","24.2328","0.0016","12.7508","0.0008","24.1585","0.0015","90","","109.123","0.003","90","","7052.8","0.8","143","1","143","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C66 H42 F25 K N6 U -","- C66 H42 F25 K N6 U -","- C264 H168 F100 K4 N24 U4 -","4","1","","Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.","Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions","Chemical Science","2013","4","2","798","","10.1039/c2sc21458j","","","0.71073","MoKα","","0.055","0.0473","","","0.102","0.1046","","","","","","1.14","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514408","14.0368","0.0015","15.1189","0.0017","15.1242","0.0017","85.358","0.006","85.555","0.005","86.35","0.006","3184.2","0.6","230","2","230","2","","","","","","","","6","P -1","-P 1","2","BMOF-1-dcppy-Ir","","","- C34 H18 Ir0.11 N4 O8 Zn2 -","- C34 H18 Ir0.11 N4 O8 Zn2 -","- C68 H36 Ir0.22 N8 O16 Zn4 -","2","1","","Dau, Phuong V.; Kim, Min; Cohen, Seth M.","Site-selective cyclometalation of a metal‒organic framework","Chemical Science","2013","4","2","601","","10.1039/c2sc21289g","","","1.54178","CuKα","","0.1356","0.1074","","","0.3089","0.3298","","","","","","1.337","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514409","15.093","0.006","15.093","0.006","9.62","0.004","90","","90","","90","","2191.4","1.5","250","2","250","2","","","","","","","","6","P 4/m m m","-P 4 2","123","DMOF-1-dcppy(Rh)","","","- C26 H8 N10 O8 Rh Zn2 -","- C26.08 H8 N10 O8 Rh0.96 Zn2 -","- C26.08 H8 N10 O8 Rh0.96 Zn2 -","1","0.0625","","Dau, Phuong V.; Kim, Min; Cohen, Seth M.","Site-selective cyclometalation of a metal‒organic framework","Chemical Science","2013","4","2","601","","10.1039/c2sc21289g","","","0.71073","MoKα","","0.0998","0.0908","","","0.2529","0.262","","","","","","1.1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514410","14.0869","0.0013","15.1333","0.0017","15.1402","0.0015","86.517","0.007","87.286","0.005","86.896","0.005","3213.8","0.6","230","2","230","2","","","","","","","","6","P -1","-P 1","2","BMOF-1-dcppy(Rh)","","","- C36 H21 N4 O8 Rh0.15 Zn2 -","- C36 H21 N4 O8 Rh0.08 Zn2 -","- C72 H42 N8 O16 Rh0.16 Zn4 -","2","1","","Dau, Phuong V.; Kim, Min; Cohen, Seth M.","Site-selective cyclometalation of a metal‒organic framework","Chemical Science","2013","4","2","601","","10.1039/c2sc21289g","","","1.54178","CuKα","","0.0599","0.0518","","","0.1517","0.1572","","","","","","1.085","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514411","15.093","0.006","15.093","0.006","9.62","0.004","90","","90","","90","","2191.4","1.5","250","2","250","2","","","","","","","","6","P 4/m m m","-P 4 2","123","DMOF-1-dcppy(Ir)","","","- C24 H8 Ir0.29 N6 O8 Zn2 -","- C24 H8 Ir0.28 N6 O8 Zn2 -","- C24 H8 Ir0.28 N6 O8 Zn2 -","1","0.0625","","Dau, Phuong V.; Kim, Min; Cohen, Seth M.","Site-selective cyclometalation of a metal‒organic framework","Chemical Science","2013","4","2","601","","10.1039/c2sc21289g","","","0.71073","MoKα","","0.1677","0.1567","","","0.3555","0.3458","","","","","","1.25","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514412","11.2823","0.0003","16.8988","0.0004","22.9869","0.0006","81.236","0.002","79.739","0.002","81.615","0.002","4230.32","0.19","173","","173","","","","","","","","","4","P -1","-P 1","2","","","","- C25 H23 P Si -","- C25 H23 P Si -","- C200 H184 P8 Si8 -","8","4","","Nako, Adi E.; White, Andrew J. P.; Crimmin, Mark R.","A metal‒amide dependent, catalytic C‒H functionalisation of triphenylphosphonium methylide","Chemical Science","2013","4","2","691","","10.1039/c2sc21123h","","","0.71073","MoKα","","0.0824","0.0539","","","0.1272","0.139","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514413","18.8666","0.0004","22.2888","0.0005","25.4992","0.0006","90","","100.652","0.002","90","","10538","0.4","173","","173","","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C50 H70 Li2 N2 P2 Si4 -","- C50 H70 Li2 N2 P2 Si4 -","- C400 H560 Li16 N16 P16 Si32 -","8","2","","Nako, Adi E.; White, Andrew J. P.; Crimmin, Mark R.","A metal‒amide dependent, catalytic C‒H functionalisation of triphenylphosphonium methylide","Chemical Science","2013","4","2","691","","10.1039/c2sc21123h","","","0.71073","MoKα","","0.0773","0.0596","","","0.1549","0.1685","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514414","30.6079","0.0011","12.39475","0.00017","22.0579","0.0008","90","","128.948","0.006","90","","6508.1","0.6","173","","173","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C64 H86 Ca N2 P2 Si4 -","- C64 H86 Ca N2 P2 Si4 -","- C256 H344 Ca4 N8 P8 Si16 -","4","0.5","","Nako, Adi E.; White, Andrew J. P.; Crimmin, Mark R.","A metal‒amide dependent, catalytic C‒H functionalisation of triphenylphosphonium methylide","Chemical Science","2013","4","2","691","","10.1039/c2sc21123h","","","0.71073","MoKα","","0.065","0.0458","","","0.1333","0.1446","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514415","11.1459","0.0003","20.7732","0.0004","16.6276","0.0003","90","","100.782","0.0019","90","","3781.92","0.14","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H52 N2 P Si4 Y -","- C31 H52 N2 P Si4 Y -","- C124 H208 N8 P4 Si16 Y4 -","4","1","","Nako, Adi E.; White, Andrew J. P.; Crimmin, Mark R.","A metal‒amide dependent, catalytic C‒H functionalisation of triphenylphosphonium methylide","Chemical Science","2013","4","2","691","","10.1039/c2sc21123h","","","0.71073","MoKα","","0.0829","0.0406","","","0.0841","0.0923","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514416","11.569","0.0013","12.623","0.0015","20.413","0.003","97.57","0.011","102.49","0.012","113.57","0.008","2587.1","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C159 H60 I2 N2 O20 -","- C159 H60 I2 N2 O20 -","- C159 H60 I2 N2 O20 -","1","0.5","","Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing","Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions","Chemical Science","2013","4","2","814","","10.1039/c2sc21760k","","","0.71073","MoKα","","0.1003","0.09","","","0.1444","0.1491","","","","","","1.307","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514417","14.3061","0.0015","14.457","0.002","15.4664","0.0019","76.592","0.015","66.58","0.013","61.681","0.01","2580.3","0.6","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C71 H17 Cl6 N O8 -","- C71 H17 Cl6 N O8 -","- C142 H34 Cl12 N2 O16 -","2","1","","Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing","Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions","Chemical Science","2013","4","2","814","","10.1039/c2sc21760k","","","0.71073","MoKα","","0.0642","0.0506","","","0.1379","0.1434","","","","","","1.092","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514418","18.742","0.004","13.442","0.003","18.553","0.004","90","","114.4","0.003","90","","4256.6","1.6","173","2","173","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C65 H5 N O5 -","- C65 H5 N O5 -","- C260 H20 N4 O20 -","4","1","","Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing","Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions","Chemical Science","2013","4","2","814","","10.1039/c2sc21760k","","","0.71073","MoKα","","0.0789","0.0621","","","0.1519","0.1607","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514419","12.754","0.003","12.843","0.003","14.63","0.003","78.32","0.03","82.27","0.03","68.22","0.03","2174.6","1","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C67 H6 Cl6 I N O5 -","- C67 H6 Cl6 I N O5 -","- C134 H12 Cl12 I2 N2 O10 -","2","1","","Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing","Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions","Chemical Science","2013","4","2","814","","10.1039/c2sc21760k","","","0.71073","MoKα","","0.2178","0.1914","","","0.4383","0.4514","","","","","","2.223","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514420","19.163","0.006","13.468","0.004","18.553","0.007","90","","114.32","0.004","90","","4363","3","173","2","173","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C68 H9 N O7 -","- C68 H9 N O7 -","- C272 H36 N4 O28 -","4","1","","Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing","Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions","Chemical Science","2013","4","2","814","","10.1039/c2sc21760k","","","0.71073","MoKα","","0.184","0.119","","","0.2952","0.3354","","","","","","1.068","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514421","11.3252","0.0004","14.7748","0.0005","24.3057","0.0008","90","","90.686","0.002","90","","4066.7","0.2","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C80 H114 N8 O8 S4 Yb2 -","- C80 H114 N8 O8 S4 Yb2 -","- C160 H228 N16 O16 S8 Yb4 -","2","0.5","","Kwong, Wai-Lun; Wai-Yin Sun, Raymond; Lok, Chun-Nam; Siu, Fung-Ming; Wong, Suk-Yu; Low, Kam-Hung; Che, Chi-Ming","An ytterbium(iii) porphyrin induces endoplasmic reticulum stress and apoptosis in cancer cells: cytotoxicity and transcriptomics studies","Chemical Science","2013","4","2","747","","10.1039/c2sc21541a","","","1.54178","CuKα","","0.0573","0.0495","","","0.1125","0.1183","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514422","15.4085","0.0003","20.2602","0.0003","21.0264","0.0004","90","","102.87","0.002","90","","6399.1","0.2","123.01","0.11","123.01","0.11","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H40 Co K O4 -","- C36 H40 Co K O4 -","- C288 H320 Co8 K8 O32 -","8","2","","Gülak, Samet; Stepanek, Ondrej; Malberg, Jennifer; Rad, Babak Rezaei; Kotora, Martin; Wolf, Robert; Jacobi von Wangelin, Axel","Highly chemoselective cobalt-catalyzed biaryl coupling reactions","Chemical Science","2013","4","2","776","","10.1039/c2sc21667a","","","1.5418","CuKα","","0.0956","0.0631","","","0.1601","0.18","","","","","","1.029","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514423","15.3062","0.0001","47.6192","0.0003","15.6327","0.0001","90","","108.576","0.0003","90","","10800.6","0.12","153","2","153","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C136 Cl16 Dy2 N8 O74 Si2 W20 -","- C136 Cl16 Dy2 N8 O74 Si2 W20 -","- C272 Cl32 Dy4 N16 O148 Si4 W40 -","2","0.5","","Suzuki, Kosuke; Sato, Rinta; Mizuno, Noritaka","Reversible switching of single-molecule magnet behaviors by transformation of dinuclear dysprosium cores in polyoxometalates","Chemical Science","2013","4","2","596","","10.1039/c2sc21619a","","","0.71069","MoKY=a","","0.0518","0.0493","","","0.116","0.1177","","","","","","1.141","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514424","15.2981","0.0001","47.7123","0.0004","15.6288","0.0001","90","","108.609","0.0005","90","","10811.2","0.14","123","2","123","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C136 Cl16 Gd2 N8 O74 Si2 W20 -","- C136 Cl16 Gd2 N8 O74 Si2 W20 -","- C272 Cl32 Gd4 N16 O148 Si4 W40 -","2","0.5","","Suzuki, Kosuke; Sato, Rinta; Mizuno, Noritaka","Reversible switching of single-molecule magnet behaviors by transformation of dinuclear dysprosium cores in polyoxometalates","Chemical Science","2013","4","2","596","","10.1039/c2sc21619a","","","0.71069","MoKY=a","","0.0702","0.0659","","","0.1787","0.1867","","","","","","1.179","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514425","12.2769","0.0004","12.2829","0.0005","22.2697","0.0008","90","","91.868","0.002","90","","3356.4","0.2","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","3 in manuscript","","","- C32 H41 Au Cl2 N2 O2 -","- C32 H41 Au Cl2 N2 O2 -","- C128 H164 Au4 Cl8 N8 O8 -","4","1","","Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.","Gold‒allenylidenes ‒ an experimental and theoretical study","Chemical Science","2013","4","4","1552","","10.1039/c3sc22227f","","","0.71073","MoKα","","0.0453","0.0282","","","0.0629","0.0701","","","","","","1.015","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514426","10.2357","0.0003","12.3159","0.0003","28.5345","0.0007","90","","96.224","0.002","90","","3575.91","0.16","203","2","203","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","4 in manuscript","","","- C35 H46 Au Cl2 N3 O -","- C35 H46 Au Cl2 N3 O -","- C140 H184 Au4 Cl8 N12 O4 -","4","1","","Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.","Gold‒allenylidenes ‒ an experimental and theoretical study","Chemical Science","2013","4","4","1552","","10.1039/c3sc22227f","","","0.71073","MoKα","","0.0451","0.0343","","","0.0755","0.0797","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514427","27.6","0.0018","27.6","0.0018","21.2131","0.0013","90","","90","","90","","16159.3","1.8","200","2","200","2","","","","","","","","8","P 41","P 4w","76","5 in manuscript","","","- C36.25 H47.5 Au Cl F3 N3 O4 S -","- C36.25 H47.5 Au Cl F3 N3 O4 S -","- C580 H760 Au16 Cl16 F48 N48 O64 S16 -","16","4","","Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.","Gold‒allenylidenes ‒ an experimental and theoretical study","Chemical Science","2013","4","4","1552","","10.1039/c3sc22227f","","","0.71073","MoKα","","0.0874","0.0558","","","0.1305","0.1458","","","","","","1.023","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514428","14.9639","0.0011","16.2074","0.001","16.6904","0.0012","68.074","0.001","65.602","0.002","86.227","0.001","3400.9","0.4","291","2","291","2","","","","","","","","6","P -1","-P 1","2","","","","- C66 H74 F6 N6 O10 P2 -","- C66 H76 F6 N6 O10 P2 -","- C132 H152 F12 N12 O20 P4 -","2","1","","Liu, Li; Liu, Yuanyuan; Liu, Pingying; Wu, Jie; Guan, Yangfan; Hu, Xiaoyu; Lin, Chen; Yang, Yang; Sun, Xiaoqiang; Ma, Jing; Wang, Leyong","Phosphine oxide functional group based three-station molecular shuttle","Chemical Science","2013","4","4","1701","","10.1039/c3sc22048f","","","0.71073","MoKα","","0.0837","0.0577","","","0.1132","0.1186","","","","","","1.117","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514430","30.926","0.005","30.926","0.005","45.103","0.007","90","","90","","90","","43137","12","123","2","123","2","","","","","","","","5","I 4/m","-I 4","87","","","","- C66 H111 Cu3 N19 O35 -","- C36 H15 Cu3 N9 O15 -","- C576 H240 Cu48 N144 O240 -","16","1","","Yan, Yong; Suyetin, Mikhail; Bichoutskaia, Elena; Blake, Alexander J.; Allan, David R.; Barnett, Sarah A.; Schröder, Martin","Modulating the packing of [Cu24(isophthalate)24] cuboctahedra in a triazole-containing metal‒organic polyhedral framework","Chemical Science","2013","4","4","1731","","10.1039/c3sc21769h","","","0.6889","Synchrotron","","0.0812","0.0649","","","0.189","0.201","","","","","","1.01","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514431","19.744","0.004","19.587","0.004","32.31","0.007","90","","90","","90","","12495","4","170","2","170","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C62 H44 Br4 N8 O7 -","- C62 H44 Br4 N8 O7 -","- C496 H352 Br32 N64 O56 -","8","1","","Song, Na Ri; Moon, Jong Hun; Choi, Jiyoung; Jun, Eun Jin; Kim, Youngmee; Kim, Sung-Jin; Lee, Jin Yong; Yoon, Juyoung","Cyclic benzobisimidazolium derivative for the selective fluorescent recognition of HSO4−via a combination of C‒H hydrogen bonds and charge interactions","Chemical Science","2013","4","4","1765","","10.1039/c3sc22201b","","","0.71073","MoKα","","0.1787","0.0895","","","0.2549","0.3053","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514432","22.03","0.004","27.145","0.005","10.285","0.002","90","","116.38","0.03","90","","5510","2","170","2","170","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C46 H48 F24 N8 O2 P4 -","- C46 H48 F24 N8 O2 P4 -","- C184 H192 F96 N32 O8 P16 -","4","0.5","","Song, Na Ri; Moon, Jong Hun; Choi, Jiyoung; Jun, Eun Jin; Kim, Youngmee; Kim, Sung-Jin; Lee, Jin Yong; Yoon, Juyoung","Cyclic benzobisimidazolium derivative for the selective fluorescent recognition of HSO4−via a combination of C‒H hydrogen bonds and charge interactions","Chemical Science","2013","4","4","1765","","10.1039/c3sc22201b","","","0.71073","MoKα","","0.0922","0.0812","","","0.2306","0.243","","","","","","1.06","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514433","17.243","0.003","17.243","0.003","20.157","0.006","90","","90","","90","","5993","2","273","2","273","2","","","","","","","","5","I 41/a :2","-I 4ad","88","bio-MOF-12","","","- C11 H16 Co N6 O3 -","- C11 H16 Co N6 O3 -","- C176 H256 Co16 N96 O48 -","16","1","","Li, Tao; Chen, De-Li; Sullivan, Jeanne E.; Kozlowski, Mark T.; Johnson, J. Karl; Rosi, Nathaniel L.","Systematic modulation and enhancement of CO2 : N2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues","Chemical Science","2013","4","4","1746","","10.1039/c3sc22207a","","","0.71073","MoKα","","0.0899","0.0474","","","0.0855","0.0985","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514434","15.7869","0.001","15.7869","0.001","22.328","0.003","90","","90","","90","","5564.7","0.9","273","2","273","2","","","","","","","","5","I 41/a :2","-I 4ad","88","bio-MOF-13","","","- C9 H15 Co N5 O3 -","- C9 H10 Co N5 O3 -","- C144 H160 Co16 N80 O48 -","16","1","","Li, Tao; Chen, De-Li; Sullivan, Jeanne E.; Kozlowski, Mark T.; Johnson, J. Karl; Rosi, Nathaniel L.","Systematic modulation and enhancement of CO2 : N2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues","Chemical Science","2013","4","4","1746","","10.1039/c3sc22207a","","","0.71073","MoKα","","0.0687","0.0541","","","0.1677","0.1836","","","","","","1.04","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514435","15.852","0.003","15.852","0.003","22.346","0.008","90","","90","","90","","5615","3","273","2","273","2","","","","","","","","5","I 41/a :2","-I 4ad","88","bio-MOF-14","","","- C10 H14 Co N5 O2.5 -","- C10 H13 Co N5 O2.5 -","- C160 H208 Co16 N80 O40 -","16","1","","Li, Tao; Chen, De-Li; Sullivan, Jeanne E.; Kozlowski, Mark T.; Johnson, J. Karl; Rosi, Nathaniel L.","Systematic modulation and enhancement of CO2 : N2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues","Chemical Science","2013","4","4","1746","","10.1039/c3sc22207a","","","0.71073","MoKα","","0.1442","0.0658","","","0.1834","0.2298","","","","","","1.029","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514436","9.1792","0.0004","12.119","0.0004","15.8077","0.0006","85.527","0.003","77.912","0.003","87.404","0.003","1713.51","0.12","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H58 Mg N2 O -","- C37 H58 Mg N2 O -","- C74 H116 Mg2 N4 O2 -","2","1","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.71073","MoKα","","0.0998","0.0513","","","0.111","0.1217","","","","","","0.9","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514437","9.0121","0.0002","20.1333","0.0005","19.8758","0.0004","90","","91.504","0.002","90","","3605.09","0.14","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C38 H59 Mg N3 -","- C38 H59 Mg N3 -","- C152 H236 Mg4 N12 -","4","1","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.71073","MoKα","","0.0673","0.0478","","","0.1115","0.1216","","","","","","1.054","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514438","32.394","0.006","32.394","0.006","11.017","0.002","90","","90","","120","","10012","3","150","2","150","2","","","","","","","","5","R 3 m :H","R 3 -2""","160","","","","- C40 H53 Mg N3 O2 -","- C40 H53 Mg N3 O2 -","- C360 H477 Mg9 N27 O18 -","9","0.5","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.6889","synchrotron","","0.0759","0.0751","","","0.1859","0.1877","","","","","","1.112","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514439","13.5757","0.0017","14.4034","0.0018","18.932","0.002","90","","92.2137","0.0013","90","","3699.1","0.8","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C78 H104 Mg2 N6 S2 -","- C78 H104 Mg2 N6 S2 -","- C156 H208 Mg4 N12 S4 -","2","0.5","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.6889","synchrotron","","0.091","0.083","","","0.1985","0.2099","","","","","","1.157","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514440","18.964","0.005","12.505","0.003","38.624","0.01","90","","96.385","0.003","90","","9103","4","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C48 H60 Mg N4 O1.25 S2 -","- C48 H60 Mg N4 O1.25 S2 -","- C384 H480 Mg8 N32 O10 S16 -","8","2","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.6889","synchrotron","","0.1026","0.0746","","","0.1793","0.1956","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514441","12.703","0.003","21.654","0.005","13.282","0.003","90","","90.01","0.02","90","","3653.5","1.5","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C80 H110 Mg2 N8 -","- C80 H110 Mg2 N8 -","- C160 H220 Mg4 N16 -","2","0.5","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.71073","MoKα","","0.2566","0.0995","","","0.1516","0.2343","","","","","","1.026","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514442","14.0179","0.0004","13.5976","0.0003","21.7756","0.0006","90","","96.842","0.003","90","","4121.08","0.19","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C42.5 H61.5 Mg N4 -","- C42.5 H61.5 Mg N4 -","- C170 H246 Mg4 N16 -","4","1","","Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva","Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases","Chemical Science","2013","4","4","1895","","10.1039/c3sc22326d","","","0.71073","MoKα","","0.1027","0.064","","","0.1814","0.1953","","","","","","0.978","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514443","29.36","0.004","29.36","0.004","20.776","0.003","90","","90","","120","","15510","4","150","2","150","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C72 H43 N6 Ni3 O13 -","- C72 H43 N6 Ni3 O13 -","- C432 H258 N36 Ni18 O78 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0988","0.0691","","","0.1739","0.187","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514444","29.87","0.004","29.87","0.004","12.0337","0.0015","90","","90","","120","","9298","2","295","2","295","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C72 H43 N6 Ni3 O13 -","- C72 H43 N6 Ni3 O13 -","- C432 H258 N36 Ni18 O78 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.1412","0.0873","","","0.171","0.1949","","","","","","1.12","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514445","29.884","0.004","29.884","0.004","11.8868","0.0014","90","","90","","120","","9193","2","93","2","93","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C72 H43 N6 Ni3 O13 -","- C72 H43 N6 Ni3 O13 -","- C432 H258 N36 Ni18 O78 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0966","0.0786","","","0.183","0.1938","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514446","29.347","0.002","29.347","0.002","21.287","0.0017","90","","90","","120","","15877","2","295","2","295","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C82 H83 N6 Ni3 O23 -","- C82 H83.08 N6 Ni3 O23 -","- C492 H498.48 N36 Ni18 O138 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0863","0.0727","","","0.2059","0.2214","","","","","","1.075","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514447","29.368","0.002","29.368","0.002","20.868","0.0015","90","","90","","120","","15586.9","1.9","119","2","119","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C90 H115 N6 Ni3 O31 -","- C89.98 H114.98 N6 Ni3 O30.98 -","- C539.88 H689.88 N36 Ni18 O185.88 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0871","0.0767","","","0.205","0.2183","","","","","","1.09","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514448","29.05","0.002","29.05","0.002","24.502","0.002","90","","90","","120","","17907","2","295","2","295","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C108 H127 N18 Ni3 O25 -","- C108 H127 N18 Ni3 O25 -","- C648 H762 N108 Ni18 O150 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0976","0.0785","","","0.2197","0.2405","","","","","","1.036","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514449","29.106","0.003","29.106","0.003","23.417","0.002","90","","90","","120","","17180","3","119","2","119","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C108 H127 N18 Ni3 O25 -","- C108 H127 N18 Ni3 O25 -","- C648 H762 N108 Ni18 O150 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.1246","0.1087","","","0.2907","0.307","","","","","","1.167","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514450","29.151","0.003","29.151","0.003","23.07","0.002","90","","90","","120","","16978","3","119","2","119","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C108 H127 N18 Ni3 O25 -","- C108 H127 N18 Ni3 O25 -","- C648 H762 N108 Ni18 O150 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.1399","0.1056","","","0.2761","0.3069","","","","","","1.053","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514451","28.548","0.004","28.548","0.004","26.592","0.003","90","","90","","120","","18769","4","150","2","150","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C109.5 H80.5 N13.5 Ni3 O13 -","- C109.5 H80.5 N13.5 Ni3 O13 -","- C657 H483 N81 Ni18 O78 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.1926","0.0979","","","0.2434","0.2767","","","","","","1.049","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514452","19.4312","0.001","19.4312","0.001","45.631","0.003","90","","90","","120","","14920.7","1.5","295","2","295","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C57 H34 Co3 N3 O13 -","- C57 H34 Co3 N3 O13 -","- C342 H204 Co18 N18 O78 -","6","0.166667","","Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming","Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion","Chemical Science","2013","4","4","1539","","10.1039/c3sc22222e","","","0.71073","MoKα","","0.0491","0.0461","","","0.1377","0.1396","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514453","25.2196","0.0007","11.8584","0.0004","8.5478","0.0003","90","","90","","90","","2556.34","0.14","90","2","90","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C29 H30 O3 Si -","- C29 H30 O3 Si -","- C116 H120 O12 Si4 -","4","1","","Zhao, Jinbo; Liu, Shasha; Marino, Nadia; Clark, Daniel A.","Regio- and stereoselective trans-silylvinylation of internal alkynes catalyzed by RuHCl(CO)(PCy3)2","Chemical Science","2013","4","4","1547","","10.1039/c3sc22002h","","","1.54178","CuKα","","0.0447","0.0381","","","0.0917","0.0955","","","","","","1.03","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514454","8.8714","0.0005","11.147","0.0006","14.5317","0.0008","102.922","0.003","93.887","0.002","91.677","0.002","1395.96","0.13","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 Gd N4 O10 -","- C18 H28 Cl3 Gd N4 O10 -","- C36 H56 Cl6 Gd2 N8 O20 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.0271","0.0232","","","0.0499","0.0516","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514455","13.0075","0.0006","14.8207","0.0007","13.9166","0.0006","90","","102.653","0.002","90","","2617.7","0.2","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Er N7 O14 -","- C19 H24 Er N7 O14 -","- C76 H96 Er4 N28 O56 -","4","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.0745","0.0419","","","0.0745","0.0848","","","","","","0.985","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514456","7.4349","0.0015","10.63","0.002","11.657","0.002","68.02","0.03","88.31","0.03","87.44","0.03","853.4","0.3","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H12 N5 O12 Y -","- C9 H12 N5 O12 Y -","- C18 H24 N10 O24 Y2 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.1025","0.088","","","0.1492","0.1541","","","","","","1.274","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514457","8.849","0.0018","11.157","0.002","14.564","0.003","103.13","0.03","93.56","0.03","91.72","0.03","1396.1","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 N4 O10 Tb -","- C18 H28 Cl3 N4 O10 Tb -","- C36 H56 Cl6 N8 O20 Tb2 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.7109","synchrotron","","0.0567","0.0542","","","0.1355","0.1473","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514458","8.846","0.0018","11.148","0.002","14.527","0.003","102.85","0.03","93.52","0.03","91.86","0.03","1392.5","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 Dy N4 O10 -","- C18 H28 Cl3 Dy N4 O10 -","- C36 H56 Cl6 Dy2 N8 O20 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.7107","synchrotron","","0.0344","0.033","","","0.0817","0.0847","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514459","8.87","0.0018","11.12","0.002","14.439","0.003","102.36","0.03","93.95","0.03","91.96","0.03","1386.1","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 Ho N4 O10 -","- C18 H32 Cl3 Ho N4 O10 -","- C36 H64 Cl6 Ho2 N8 O20 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71086","synchrotron","","0.0296","0.0277","","","0.072","0.0735","","","","","","1.061","","","","has coordinates","191026","2020-10-21","18:00:00",""
"1514460","8.8067","0.0005","11.1745","0.0007","14.5412","0.0009","103.075","0.002","93.297","0.002","91.942","0.002","1389.98","0.15","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 Er N4 O10 -","- C18 H28 Cl3 Er N4 O10 -","- C36 H56 Cl6 Er2 N8 O20 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.0317","0.0259","","","0.0519","0.0541","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514461","8.819","0.0018","11.149","0.002","14.491","0.003","102.91","0.03","93.47","0.03","91.88","0.03","1384.7","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H32 Cl3 N4 O10 Y -","- C18 H28 Cl3 N4 O10 Y -","- C36 H56 Cl6 N8 O20 Y2 -","2","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71086","synchrotron","","0.0313","0.0306","","","0.0819","0.0822","","","","","","1.107","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514462","13.0909","0.0018","14.851","0.003","13.916","0.002","90","","102.875","0.004","90","","2637.4","0.7","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 N7 O14 Tb -","- C19 H24 N7 O14 Tb -","- C76 H96 N28 O56 Tb4 -","4","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.1102","0.0855","","","0.1857","0.1998","","","","","","1.117","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514463","13.09","0.003","14.792","0.003","13.965","0.003","90","","102.88","0.03","90","","2636","1","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Dy N7 O14 -","- C19 H24 Dy N7 O14 -","- C76 H96 Dy4 N28 O56 -","4","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.7107","synchrotron","","0.0545","0.045","","","0.1141","0.1195","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514464","13.0407","0.0009","14.8401","0.0009","13.9335","0.0009","90","","102.721","0.002","90","","2630.3","0.3","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Ho N7 O14 -","- C19 H24 Ho N7 O14 -","- C76 H96 Ho4 N28 O56 -","4","1","","Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.","Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry","Chemical Science","2013","4","4","1719","","10.1039/c3sc22300k","","","0.71073","MoKα","","0.0859","0.0606","","","0.1224","0.1337","","","","","","1.14","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514465","8.707","0.0002","13.3165","0.0002","13.7802","0.001","90","","100.665","0.007","90","","1570.17","0.13","85","2","85","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H24 Br2 Ni P2 -","- C10 H24 Br2 Ni P2 -","- C40 H96 Br8 Ni4 P8 -","4","1","","Bryan, Zachary J.; McNeil, Anne J.","Evidence for a preferential intramolecular oxidative addition in Ni-catalyzed cross-coupling reactions and their impact on chain-growth polymerizations","Chemical Science","2013","4","4","1620","","10.1039/c3sc00090g","","","1.54178","CuKα","","0.0304","0.0297","","","0.0729","0.0734","","","","","","1.207","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514466","14.4797","0.0014","11.9305","0.0011","13.1126","0.0013","90","","98.591","0.003","90","","2239.8","0.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","[Chlorido(hapto^6^-p-cymene)(N-{4-hydroxyphenyl}-2-pyridinecarbothioamide)osmium(II)] chloride","","- C22 H24 Cl2 N2 O Os S -","- C22 H24 Cl2 N2 O Os S -","- C88 H96 Cl8 N8 O4 Os4 S4 -","4","1","","Meier, Samuel M.; Hanif, Muhammad; Adhireksan, Zenita; Pichler, Verena; Novak, Maria; Jirkovsky, Elisabeth; Jakupec, Michael A.; Arion, Vladimir B.; Davey, Curt A.; Keppler, Bernhard K.; Hartinger, Christian G.","Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents","Chemical Science","2013","4","4","1837","","10.1039/c3sc22294b","","","0.71073","MoKα","","0.0425","0.0251","","","0.0485","0.0547","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514467","14.0346","0.0009","8.6278","0.0005","22.7026","0.0013","90","","90.353","0.003","90","","2749","0.3","200","2","200","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","[Chlorido(hapto^6^-p-cymene)(N-{4-fluorophenyl}-2-pyridinecarbothioamide)ruthenium(II)] chloride","","- C25 H29 Cl2 F N2 O Ru S -","- C25 H29 Cl2 F N2 O Ru S -","- C100 H116 Cl8 F4 N8 O4 Ru4 S4 -","4","1","","Meier, Samuel M.; Hanif, Muhammad; Adhireksan, Zenita; Pichler, Verena; Novak, Maria; Jirkovsky, Elisabeth; Jakupec, Michael A.; Arion, Vladimir B.; Davey, Curt A.; Keppler, Bernhard K.; Hartinger, Christian G.","Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents","Chemical Science","2013","4","4","1837","","10.1039/c3sc22294b","","","0.71073","MoKα","","0.1037","0.0469","","","0.1031","0.124","","","","","","0.98","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514468","12.6611","0.0001","19.0777","0.0001","47.5848","0.0004","90","","90","","90","","11493.8","0.15","200","2","200","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C108 H116 Br6 Co4 N11 O16 -","- C108 H116 Br6 Co4 N11 O16 -","- C432 H464 Br24 Co16 N44 O64 -","4","1","","Zhu, Yuan-Yuan; Cui, Chang; Zhang, Yi-Quan; Jia, Jun-Hua; Guo, Xiao; Gao, Chen; Qian, Kang; Jiang, Shang-Da; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song","Zero-field slow magnetic relaxation from single Co(ii) ion: a transition metal single-molecule magnet with high anisotropy barrier","Chemical Science","2013","4","4","1802","","10.1039/c3sc21893g","","","0.71073","MoKα","","0.0681","0.045","","","0.1016","0.1078","","","","","","0.971","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1514469","16.163","0.003","20.152","0.004","20.252","0.004","93.07","0.03","90.55","0.03","110.44","0.03","6169","2","140","2","140","2","","","","","","","","8","P -1","-P 1","2","","","","- C132 H136 B8 Cl28 Fe4 N32 O36 Re4 -","- C132 H136 B8 Cl28 Fe4 N32 O36 Re4 -","- C132 H136 B8 Cl28 Fe4 N32 O36 Re4 -","1","0.5","","Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay","Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry","Chemical Science","2013","4","4","1658","","10.1039/c3sc50155h","","","0.71073","MoKα","","0.1296","0.0923","","","0.2546","0.2787","","","","","","0.973","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514470","23.705","0.005","9.3657","0.0012","20.454","0.003","90","","118.68","0.009","90","","3983.9","1.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C42 H48 B2 Fe N8 O6 -","- C42 H48 B2 Fe N8 O6 -","- C168 H192 B8 Fe4 N32 O24 -","4","0.5","","Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay","Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry","Chemical Science","2013","4","4","1658","","10.1039/c3sc50155h","","","0.71073","MoKα","","0.0572","0.0406","","","0.0794","0.0865","","","","","","1.11","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514471","10.235","0.005","10.862","0.004","16.008","0.006","97.163","0.018","98.93","0.02","93.02","0.02","1739.6","1.3","140","2","140","2","","","","","","","","7","P -1","-P 1","2","","","","- C56 H70 B4 Cl10 Fe2 N14 O12 -","- C56 H70 B4 Cl10 Fe2 N14 O12 -","- C56 H70 B4 Cl10 Fe2 N14 O12 -","1","0.5","","Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay","Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry","Chemical Science","2013","4","4","1658","","10.1039/c3sc50155h","","","0.71073","MoKα","","0.1076","0.0728","","","0.1814","0.2018","","","","","","1.111","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514472","24.166","0.004","18.52","0.004","21.805","0.003","90","","105.6","0.018","90","","9399","3","100","2","100","2","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","","- C56 H48 B2 Fe N8 O14 Zn2 -","- C56 H48 B2 Fe N8 O14 Zn2 -","- C224 H192 B8 Fe4 N32 O56 Zn8 -","4","0.5","","Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay","Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry","Chemical Science","2013","4","4","1658","","10.1039/c3sc50155h","","","0.71073","MoKα","","0.1093","0.0954","","","0.2456","0.2541","","","","","","1.067","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514473","41.856","0.003","41.856","0.003","41.856","0.003","90","","90","","90","","73329","9","113","2","113","2","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","","","","- C7 H5 Cu2 I N4 S -","- C7 H5 Cu2 I N4 S -","- C672 H480 Cu192 I96 N384 S96 -","96","1","","Shan, Xiao-chen; Jiang, Fei-long; Yuan, Da-qiang; Zhang, Hua-bin; Wu, Ming-yan; Chen, Lian; Wei, Jing; Zhang, Shu-quan; Pan, Jie; Hong, Mao-chun","A multi-metal-cluster MOF with Cu4I4 and Cu6S6 as functional groups exhibiting dual emission with both thermochromic and near-IR character","Chemical Science","2013","4","4","1484","","10.1039/c3sc21995j","","","0.71073","MoKα","","0.0962","0.0864","","","0.2627","0.2795","","","","","","1.142","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514474","13.7664","0.001","9.367","0.0007","10.8858","0.0008","90","","99.268","0.003","90","","1385.4","0.18","150","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C15 H18 O6 -","- C15 H18 O6 -","- C60 H72 O24 -","4","0.5","","Urabe, Daisuke; Nagatomo, Masanori; Hagiwara, Koji; Masuda, Kengo; Inoue, Masayuki","Symmetry-driven synthesis of 9-demethyl-10,15-dideoxyryanodol","Chemical Science","2013","4","4","1615","","10.1039/c3sc00023k","","","0.7107","MoKα","","","0.0494","","","","0.184","","","","","","1.003","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514475","9.1857","0.0014","10.7306","0.0016","17.807","0.003","90","","94.071","0.002","90","","1750.8","0.5","93","0.2","93","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H32 O7 -","- C19 H32 O7 -","- C76 H128 O28 -","4","1","","Urabe, Daisuke; Nagatomo, Masanori; Hagiwara, Koji; Masuda, Kengo; Inoue, Masayuki","Symmetry-driven synthesis of 9-demethyl-10,15-dideoxyryanodol","Chemical Science","2013","4","4","1615","","10.1039/c3sc00023k","","","0.71073","MoKα","","0.0522","0.0394","","","0.0907","0.0967","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514476","11.462","","12.501","","13.164","","109.79","","108.38","","90.82","","1668.73","","373","2","373","2","","","","","","","","7","P -1","-P 1","2","AEK1052","","","- C31 H28 Cl0 Co F12 N6 P2 -","- C31 H28 Co F12 N6 P2 -","- C62 H56 Co2 F24 N12 P4 -","2","1","","King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.","A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway","Chemical Science","2013","4","4","1578","","10.1039/c3sc22239j","","","0.71073","MoKα","","0.0523","0.0399","","","0.0975","0.1069","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514477","10.9829","0.0008","13.7142","0.0009","17.0064","0.0013","102.458","0.005","107.971","0.005","101.25","0.005","2282.8","0.3","373","2","373","2","","","","","","","","5","P -1","-P 1","2","AEK1071_0m","","","- C53 H45 B Co N5 -","- C53 H45 B Co N5 -","- C106 H90 B2 Co2 N10 -","2","1","","King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.","A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway","Chemical Science","2013","4","4","1578","","10.1039/c3sc22239j","","","1.54178","CuKα","","0.0957","0.0625","","","0.1524","0.1685","","","","","","0.997","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514478","11.94","0.0003","12.822","0.0003","15.328","0.0003","65.696","0.001","78.915","0.001","66.557","0.001","1960.99","0.08","373","2","373","2","","","","","","","","8","P -1","-P 1","2","AEK1145CoOAc","","","- C33 H28 Cl0 Co F6 N5 O8 S2 -","- C33 H28 Co F6 N5 O8 S2 -","- C66 H56 Co2 F12 N10 O16 S4 -","2","1","","King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.","A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway","Chemical Science","2013","4","4","1578","","10.1039/c3sc22239j","","","0.71073","MoKα","","0.0412","0.0362","","","0.0922","0.0946","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514479","17.791","","16.341","","27.415","","90","","97.47","","90","","7902.52","","373","2","373","2","","","","","","","","8","C 1 c 1","C -2yc","9","AEK1145Co","","","- C144 H130 B4 Co4 F40 N30 O24 S8 -","- C144 H130 B4 Co4 F40 N30 O24 S8 -","- C288 H260 B8 Co8 F80 N60 O48 S16 -","2","0.5","","King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.","A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway","Chemical Science","2013","4","4","1578","","10.1039/c3sc22239j","","","0.71073","MoKα","","0.0761","0.0692","","","0.188","0.1975","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514480","15.7015","0.0005","12.8679","0.0003","18.0196","0.0006","90","","105.064","0.001","90","","3515.66","0.18","113","1","113","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C55 H68 B4 F16 N16 O4 -","- C55 H68 B4 F16 N16 O4 -","- C110 H136 B8 F32 N32 O8 -","2","0.5","","Cai, Jiajia; Hay, Benjamin P.; Young, Neil J.; Yang, Xiaoping; Sessler, Jonathan L.","A pyrrole-based triazolium-phane with NH and cationic CH donor groups as a receptor for tetrahedral oxyanions that functions in polar media","Chemical Science","2013","4","4","1560","","10.1039/c3sc22144j","","","0.710747","MoKα","","0.1138","0.105","","","0.2782","0.2881","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514481","19.726","0.009","15.697","0.006","22.564","0.009","90","","101.404","0.006","90","","6849","5","113","1","113","1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C54 H64 B F4 N16 O7 P2 -","- C54 H64 B F4 N16 O7 P2 -","- C216 H256 B4 F16 N64 O28 P8 -","4","1","","Cai, Jiajia; Hay, Benjamin P.; Young, Neil J.; Yang, Xiaoping; Sessler, Jonathan L.","A pyrrole-based triazolium-phane with NH and cationic CH donor groups as a receptor for tetrahedral oxyanions that functions in polar media","Chemical Science","2013","4","4","1560","","10.1039/c3sc22144j","","","0.710747","MoKα","","0.1617","0.0924","","","0.2326","0.2684","","","","","","0.946","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514482","20.554","0.006","16.552","0.005","31.568","0.01","90","","93.445","0.007","90","","10720","6","113","1","113","1","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C162 H200 B8 F32 N48 O16 P4 -","- C162 H200 B8 F32 N48 O16 P4 -","- C324 H400 B16 F64 N96 O32 P8 -","2","0.5","","Cai, Jiajia; Hay, Benjamin P.; Young, Neil J.; Yang, Xiaoping; Sessler, Jonathan L.","A pyrrole-based triazolium-phane with NH and cationic CH donor groups as a receptor for tetrahedral oxyanions that functions in polar media","Chemical Science","2013","4","4","1560","","10.1039/c3sc22144j","","","0.710747","MoKα","","0.1924","0.0981","","","0.2262","0.2681","","","","","","0.939","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514483","14.073","0.003","21.02","0.004","19.083","0.004","90","","90","","90","","5645","2","100","2","100","2","","","","","","","","6","C 2 2 21","C 2c 2","20","[Cl2iPr2Cu]2(u-S(CH2)3S)","","","- C57 H74 Cl4 Cu2 N4 S2 -","- C57 H74 Cl4 Cu2 N4 S2 -","- C228 H296 Cl16 Cu8 N16 S8 -","4","0.5","","Zhang, Shiyu; Warren, Timothy H.","Three coordinate models for the binuclear CuA electron-transfer site","Chemical Science","2013","4","4","1786","","10.1039/c3sc21936d","","","0.71073","MoKα","","0.1098","0.0686","","","0.1225","0.1342","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514484","52.089","0.01","8.9421","0.0017","35.545","0.007","90","","129.297","0.002","90","","12813","4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","[Cl2iPr2Cu]2(u-S(CH2)4S)","","","- C58 H76 Cl4 Cu2 N4 S2 -","- C58 H76 Cl4 Cu2 N4 S2 -","- C464 H608 Cl32 Cu16 N32 S16 -","8","1","","Zhang, Shiyu; Warren, Timothy H.","Three coordinate models for the binuclear CuA electron-transfer site","Chemical Science","2013","4","4","1786","","10.1039/c3sc21936d","","","0.71073","MoKα","","0.0921","0.0541","","","0.1155","0.1286","","","","","","0.974","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514485","9.26","0.012","24.43","0.03","15.506","0.019","90","","100.133","0.017","90","","3453","7","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","[Cl2iPrCu]SCH2CH2Ph","","","- C35 H43 Cl2 Cu N2 S -","- C35 H43 Cl2 Cu N2 S -","- C140 H172 Cl8 Cu4 N8 S4 -","4","1","","Zhang, Shiyu; Warren, Timothy H.","Three coordinate models for the binuclear CuA electron-transfer site","Chemical Science","2013","4","4","1786","","10.1039/c3sc21936d","","","0.71073","MoKα","","0.1335","0.0726","","","0.1684","0.1908","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514486","18.9604","0.001","9.3522","0.0006","19.2687","0.0012","90","","90","","90","","3416.8","0.4","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-phenyl-3-(α-hydroxybenzyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol- 2-ium chloride deuterohydrate","","- C18 H18 Cl D2 N3 O2 -","- C18 H18 Cl D2 N3 O2 -","- C144 H144 Cl8 D16 N24 O16 -","8","1","","Collett, Christopher J.; Massey, Richard S.; Maguire, Oliver R.; Batsanov, Andrei S.; O'Donoghue, AnnMarie C.; Smith, Andrew D.","Mechanistic insights into the triazolylidene-catalysed Stetter and benzoin reactions: role of the N-aryl substituent","Chemical Science","2013","4","4","1514","","10.1039/c2sc22137c","","","0.71073","MoKα","","0.0391","0.0303","","","0.0731","0.0798","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514487","19.2697","0.0016","9.5129","0.0008","19.6896","0.0016","90","","90","","90","","3609.3","0.5","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-phenyl-3-(α-hydroxy-paramethylbenzyl)-6,7-dihydro-5H-pyrrolo[2,1- c][1,2,4]triazol-2-ium chloride deuterohydrate","","- C19 H20 Cl D2 N3 O2 -","- C19 H20 Cl D2 N3 O2 -","- C152 H160 Cl8 D16 N24 O16 -","8","1","","Collett, Christopher J.; Massey, Richard S.; Maguire, Oliver R.; Batsanov, Andrei S.; O'Donoghue, AnnMarie C.; Smith, Andrew D.","Mechanistic insights into the triazolylidene-catalysed Stetter and benzoin reactions: role of the N-aryl substituent","Chemical Science","2013","4","4","1514","","10.1039/c2sc22137c","","","0.71073","MoKα","","0.1355","0.0475","","","0.0938","0.1198","","","","","","0.905","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514488","18.8845","0.0008","9.4266","0.0004","19.2915","0.0009","90","","90","","90","","3434.2","0.3","120","2","120","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","2-phenyl-3-(α-hydroxy-parafluorobenzyl)-6,7-dihydro-5H-pyrrolo[2,1- c][1,2,4]triazol-2-ium chloride deuterohydrate","","- C18 H17 Cl D2 F N3 O2 -","- C18 H17 Cl D2 F N3 O2 -","- C144 H136 Cl8 D16 F8 N24 O16 -","8","1","","Collett, Christopher J.; Massey, Richard S.; Maguire, Oliver R.; Batsanov, Andrei S.; O'Donoghue, AnnMarie C.; Smith, Andrew D.","Mechanistic insights into the triazolylidene-catalysed Stetter and benzoin reactions: role of the N-aryl substituent","Chemical Science","2013","4","4","1514","","10.1039/c2sc22137c","","","0.71073","MoKα","","0.0439","0.0319","","","0.0773","0.0863","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514489","10.1903","0.0006","12.5783","0.0008","27.2498","0.0017","90","","96.4952","0.0008","90","","3470.4","0.4","143","2","143","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","[ONOq]FeCl2","","- C35 H48 Cl2 Fe N O2 -","- C35 H48 Cl2 Fe N O2 -","- C140 H192 Cl8 Fe4 N4 O8 -","4","1","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.0539","0.0341","","","0.073","0.0802","","","","","","1.026","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514490","11.9269","0.0007","17.5744","0.001","24.1583","0.0013","90","","111.583","0.0006","90","","4708.7","0.5","143","2","143","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","[ONOq]Fe[N(SiMe3)2]2","","- C40 H76 Fe N3 O2 Si4 -","- C40 H76 Fe N3 O2 Si4 -","- C160 H304 Fe4 N12 O8 Si16 -","4","1","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.036","0.0297","","","0.0705","0.0737","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514491","14.8709","0.0008","15.747","0.0008","17.9214","0.001","94.0663","0.0007","111.428","0.0007","95.5142","0.0007","3863","0.4","143","2","143","2","","","","","","","","6","P -1","-P 1","2","","{[ONO]Fe(ortho-C6O2Cl4)}2","","- C75.5 H98 Cl8 Fe2 N2 O8 -","- C75.5 H98 Cl8 Fe2 N2 O8 -","- C151 H196 Cl16 Fe4 N4 O16 -","2","1","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.0676","0.0401","","","0.0899","0.0999","","","","","","1.019","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514492","12.6068","0.0011","24.431","0.002","16.6177","0.0014","90","","111.803","0.0009","90","","4752.1","0.7","88","2","88","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","[ONOq]Fe(ortho-C6O2Cl4)(py)","","- C43 H55 Cl4 Fe N2 O5 -","- C43 H55 Cl4 Fe N2 O5 -","- C172 H220 Cl16 Fe4 N8 O20 -","4","1","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.0916","0.061","","","0.1486","0.1709","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514493","14.1943","0.001","14.2798","0.001","17.1104","0.0013","90","","113.995","0.0009","90","","3168.4","0.4","143","2","143","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","[ONOcat]Fe(py)3","","- C66 H90 Fe2 N4 O4 -","- C66 H90 Fe2 N4 O4 -","- C132 H180 Fe4 N8 O8 -","2","0.5","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.0595","0.0413","","","0.1024","0.1125","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514494","14.0101","0.0006","15.7187","0.0007","19.934","0.0008","90","","97.6912","0.0005","90","","4350.4","0.3","88","2","88","2","","","","","","","","5","P 1 21 1","P 2yb","4","","{[ONOcat]Fe(py)}2","","- C45 H58 Fe N5 O2 -","- C45 H58 Fe N5 O2 -","- C180 H232 Fe4 N20 O8 -","4","2","","Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.","Disulfide reductive elimination from an iron(iii) complex","Chemical Science","2013","4","4","1906","","10.1039/c3sc22335c","","","0.71073","MoKα","","0.0426","0.0354","","","0.0841","0.0877","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514495","11.4287","0.0018","11.7031","0.0018","12.918","0.002","64.005","0.003","89.783","0.003","71.129","0.003","1450.1","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H27 Cu3 N8 O0 -","- C26 H27 Cu3 N8 -","- C52 H54 Cu6 N16 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.088","0.0641","","","0.1575","0.1868","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514496","11.4262","0.0005","11.4509","0.0005","12.5243","0.0007","66.62","0.005","89.182","0.004","69.908","0.004","1398.37","0.14","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H21 Cu3 N8 O0 -","- C20 H21 Cu3 N8 -","- C40 H42 Cu6 N16 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","1.54184","CuKα","","0.0793","0.0621","","","0.194","0.217","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514497","11.4964","0.0006","11.3571","0.0006","12.9352","0.0007","115.386","0.005","91.133","0.004","69.305","0.005","1409.92","0.16","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H26 Cu3 N8 O2 -","- C22 H26 Cu3 N8 O2 -","- C44 H52 Cu6 N16 O4 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.0483","0.0352","","","0.1096","0.1258","","","","","","0.892","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514498","11.5152","0.0003","11.312","0.0004","12.6953","0.0004","114.171","0.003","91.497","0.003","68.347","0.003","1386.93","0.09","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H26 Cu3 N8 O2 -","- C22 H26 Cu3 N8 O2 -","- C44 H52 Cu6 N16 O4 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.042","0.0371","","","0.1306","0.1364","","","","","","1.112","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514499","11.4723","0.0007","11.4569","0.0007","13.1199","0.0008","64.295","0.006","89.824","0.005","110.147","0.006","1434.83","0.19","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H29 Cu3 N8 O2 -","- C24 H29 Cu3 N8 O2 -","- C48 H58 Cu6 N16 O4 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.0501","0.0372","","","0.103","0.1144","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514500","11.4507","0.0006","11.6026","0.0005","13.2025","0.0007","65.36","0.005","71.368","0.005","71.461","0.004","1475.62","0.14","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H33 Cu3 N8 -","- C26 H33 Cu3 N8 -","- C52 H66 Cu6 N16 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.0787","0.0464","","","0.1083","0.1263","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514501","11.37","0.0004","11.4274","0.0005","12.1912","0.0006","67.952","0.004","87.743","0.003","69.803","0.003","1370.45","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H24 Cu3 N9 O -","- C22 H24 Cu3 N9 O -","- C44 H48 Cu6 N18 O2 -","2","1","","Wang, Jun-Hao; Li, Mian; Li, Dan","A dynamic, luminescent and entangled MOF as a qualitative sensor for volatile organic solvents and a quantitative monitor for acetonitrile vapour","Chemical Science","2013","4","4","1793","","10.1039/c3sc00016h","","","0.71073","MoKα","","0.0689","0.057","","","0.189","0.2077","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514505","19.437","0.0002","19.437","0.0002","18.1371","0.0002","90","","90","","120","","5934.13","0.11","173","","173","","","","","","","","","7","P 63","P 6c","173","","","","- C42 H44 F6 Ir N2 O2 P2 -","- C42 H44 F6 Ir N2 O2 P2 -","- C252 H264 F36 Ir6 N12 O12 P12 -","6","1","","Schramm, York; Barrios-Landeros, Fabiola; Pfaltz, Andreas","Discovery of an iridacycle catalyst with improved reactivity and enantioselectivity in the hydrogenation of dialkyl ketimines","Chemical Science","2013","4","7","2760","","10.1039/c3sc50587a","","","0.71073","MoKα","","0.0497","0.0216","","0.0234","0.0196","0.0196","","","","","","0.7012","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514506","8.6182","0.0001","12.4254","0.0001","20.8694","0.0002","90","","90","","90","","2234.79","0.04","150","","150","","","","","","","","synthesis","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H19 Br N2 O2 S -","- C26 H19 Br N2 O2 S -","- C104 H76 Br4 N8 O8 S4 -","4","1","","Li, Meiling; Woods, Philip A.; Smith, Martin D.","Cation-directed enantioselective synthesis of quaternary-substituted indolenines","Chemical Science","2013","4","7","2907","","10.1039/c3sc50592h","","","0.71073","MoKα","","0.0522","0.0419","","0.0804","0.0752","0.0804","","","","","","0.9781","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514507","12.6892","0.0003","9.9361","0.0003","16.3936","0.0004","90","","102.515","0.0017","90","","2017.81","0.09","150","","150","","","","","","","","syn","3","P 1 21/c 1","-P 2ybc","14","","","","- C27 H19 N3 -","- C27 H19 N3 -","- C108 H76 N12 -","4","1","","Li, Meiling; Woods, Philip A.; Smith, Martin D.","Cation-directed enantioselective synthesis of quaternary-substituted indolenines","Chemical Science","2013","4","7","2907","","10.1039/c3sc50592h","","","0.71073","MoKα","","0.0687","0.0502","","0.138","0.1216","0.138","","","","","","0.9481","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514508","11.049","0.003","13.43","0.004","18.364","0.005","105.567","0.004","91.091","0.004","106.254","0.004","2507","1.2","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C72 H2 Cl16 -","- C72 H2 Cl16 -","- C144 H4 Cl32 -","2","1","","Tan, Yuan-Zhi; Li, Jia; Du, Ming-Yue; Lin, Shui-Chao; Xie, Su-Yuan; Lu, Xin; Huang, Rong-Bin; Zheng, Lan-Sun","Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography","Chemical Science","2013","4","7","2967","","10.1039/c3sc50141h","","","0.71073","MoKα","","0.1057","0.0867","","","0.2162","0.2342","","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514509","27.658","0.01","39.485","0.013","42.581","0.015","90","","106.741","0.005","90","","44531","3","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C368 H360 B16 Co8 F64 N72 O40 -","- C368 H344 B12 Co8 F48 N72 O40 -","- C1472 H1376 B48 Co32 F192 N288 O160 -","4","0.5","","Whitehead, Martina; Turega, Simon; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.","Quantification of solvent effects on molecular recognition in polyhedral coordination cage hosts","Chemical Science","2013","4","7","2744","","10.1039/c3sc50546d","","","0.71073","MoKα","","0.2161","0.1761","","","0.4464","0.477","","","","","","1.645","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514511","11.3881","0.001","13.7611","0.0013","15.9461","0.0016","90","","90","","90","","2499","0.4","123","","123","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C28 H40 O6 -","- C28 H40 O6 -","- C112 H160 O24 -","4","1","","Liffert, Raphael; Hoecker, Johannes; Jana, Chandan K.; Woods, Tom M.; Burch, Patrick; Jessen, Henning J.; Neuburger, Markus; Gademann, Karl","Withanolide A: synthesis and structural requirements for neurite outgrowth","Chemical Science","2013","4","7","2851","","10.1039/c3sc50653c","","","0.71073","MoKα","","0.0593","0.0394","","0.0673","0.0419","0.0405","","","","","","1.1096","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514519","23.3192","0.0017","28.2","0.002","30.215","0.002","90","","90","","90","","19869","2","150","2","150","2","","","","","","","","6","P c c a","-P 2a 2ac","54","","","","- C62 H135 Mn Mo6 N6 O26 -","- C53.8 H111.4 Mn Mo6 N5.5 O25.3 -","- C430.4 H891.2 Mn8 Mo48 N44 O202.4 -","8","1","","Yvon, Carine; Macdonell, Andrew; Buchwald, Saskia; Surman, Andrew J.; Follet, Noémie; Alex, Jennifer; Long, De-Liang; Cronin, Leroy","A collection of robust methodologies for the preparation of asymmetric hybrid Mn‒Anderson polyoxometalates for multifunctional materials","Chemical Science","2013","4","10","3810","","10.1039/c3sc51618k","","","0.71073","MoKα","","0.1506","0.0913","","","0.2965","0.3334","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514520","18.0136","0.0006","26.3164","0.0009","26.5199","0.0009","113.089","0.002","102.13","0.002","100.729","0.002","10790.7","0.7","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C94 H152 Mn Mo6 N9 O26 -","- C92.85 H141.25 Mn Mo6 N9 O26 -","- C371.4 H565 Mn4 Mo24 N36 O104 -","4","2","","Yvon, Carine; Macdonell, Andrew; Buchwald, Saskia; Surman, Andrew J.; Follet, Noémie; Alex, Jennifer; Long, De-Liang; Cronin, Leroy","A collection of robust methodologies for the preparation of asymmetric hybrid Mn‒Anderson polyoxometalates for multifunctional materials","Chemical Science","2013","4","10","3810","","10.1039/c3sc51618k","","","0.71073","MoKα","","0.0646","0.0415","","","0.0998","0.117","","","","","","1.042","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514521","27.455","0.003","29.007","0.003","24.974","0.002","90","","94.45","0.005","90","","19829","3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C80 H153 Mn Mo6 N8 O28 -","- C73.45 H126.3 Mn Mo6 N6.55 O26.65 -","- C587.6 H1010.4 Mn8 Mo48 N52.4 O213.2 -","8","2","","Yvon, Carine; Macdonell, Andrew; Buchwald, Saskia; Surman, Andrew J.; Follet, Noémie; Alex, Jennifer; Long, De-Liang; Cronin, Leroy","A collection of robust methodologies for the preparation of asymmetric hybrid Mn‒Anderson polyoxometalates for multifunctional materials","Chemical Science","2013","4","10","3810","","10.1039/c3sc51618k","","","0.71073","MoKα","","0.0924","0.0802","","","0.1796","0.1843","","","","","","1.17","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514522","28.257","0.002","21.8128","0.0016","16.5796","0.0014","90","","90","","90","","10219.1","1.4","150","2","150","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C80 H155 Mn Mo6 N8 O29 -","- C58 H61.6 Mn Mo6 N5.9 O25.6 -","- C232 H246.4 Mn4 Mo24 N23.6 O102.4 -","4","0.5","","Yvon, Carine; Macdonell, Andrew; Buchwald, Saskia; Surman, Andrew J.; Follet, Noémie; Alex, Jennifer; Long, De-Liang; Cronin, Leroy","A collection of robust methodologies for the preparation of asymmetric hybrid Mn‒Anderson polyoxometalates for multifunctional materials","Chemical Science","2013","4","10","3810","","10.1039/c3sc51618k","","","0.71073","MoKα","","0.1193","0.0823","","","0.2554","0.2777","","","","","","1.068","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514523","8.3357","0.0013","11.294","0.002","9.9646","0.0017","90","","103.551","0.008","90","","912","0.3","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H25 N O4 -","- C19 H25 N O4 -","- C38 H50 N2 O8 -","2","1","","Wasil, Zahida; Pahirulzaman, Khomaizon A. K.; Butts, Craig; Simpson, Thomas J.; Lazarus, Colin M.; Cox, Russell J.","One pathway, many compounds: heterologous expression of a fungal biosynthetic pathway reveals its intrinsic potential for diversity","Chemical Science","2013","4","10","3845","","10.1039/c3sc51785c","","","1.54178","CuKα","","0.0494","0.0467","","","0.1226","0.1261","","","","","","1.08","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514524","7.3372","0.0007","22.647","0.003","20.618","0.002","90","","90.112","0.006","90","","3426","0.7","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H23 N O4 -","- C19 H23 N O4 -","- C152 H184 N8 O32 -","8","4","","Wasil, Zahida; Pahirulzaman, Khomaizon A. K.; Butts, Craig; Simpson, Thomas J.; Lazarus, Colin M.; Cox, Russell J.","One pathway, many compounds: heterologous expression of a fungal biosynthetic pathway reveals its intrinsic potential for diversity","Chemical Science","2013","4","10","3845","","10.1039/c3sc51785c","","","1.54178","CuKα","","0.0517","0.0452","","","0.1139","0.1191","","","","","","1.032","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514525","9.0939","0.0016","30.695","0.005","9.139","0.0016","90","","94.405","0.005","90","","2543.5","0.8","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C13 H19 N O3 -","- C13 H19 N O3 -","- C104 H152 N8 O24 -","8","4","","Wasil, Zahida; Pahirulzaman, Khomaizon A. K.; Butts, Craig; Simpson, Thomas J.; Lazarus, Colin M.; Cox, Russell J.","One pathway, many compounds: heterologous expression of a fungal biosynthetic pathway reveals its intrinsic potential for diversity","Chemical Science","2013","4","10","3845","","10.1039/c3sc51785c","","","1.54178","CuKα","","0.0294","0.0294","","","0.0759","0.0759","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514526","9.7614","0.001","10.2988","0.001","10.4722","0.0011","80.745","0.008","71.023","0.009","89.009","0.008","981.91","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H17 Cl3 N2 O3 -","- C17 H17 Cl3 N2 O3 -","- C34 H34 Cl6 N4 O6 -","2","1","","Cui, Sunliang; Zhang, Yan; Wang, Dahai; Wu, Qifan","Rh(iii)-catalyzed C‒H activation/[4 + 3] cycloaddition of benzamides and vinylcarbenoids: facile synthesis of azepinones","Chemical Science","2013","4","10","3912","","10.1039/c3sc51777b","","","0.71073","MoKα","","0.1546","0.1187","","","0.3593","0.4023","","","","","","1.494","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514527","11.8239","0.0004","14.7954","0.0005","15.4075","0.0005","99.322","0.001","110.839","0.001","91.577","0.001","2475.17","0.14","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C35 H61 B11 Br6 F P Ru Si -","- C35 H61 B11 Br6 F P Ru Si -","- C70 H122 B22 Br12 F2 P2 Ru2 Si2 -","2","1","","Fasulo, Meg E.; Lipke, Mark C.; Tilley, T. Don","Structural and mechanistic investigation of a cationic hydrogen-substituted ruthenium silylene catalyst for alkene hydrosilation","Chemical Science","2013","4","10","3882","","10.1039/c3sc51585k","","","0.71073","MoKα","","0.0477","0.0471","","","0.1333","0.1338","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514528","9.8107","0.0003","12.2952","0.0003","13.4212","0.0004","93.235","0.001","91.814","0.001","91.35","0.001","1615.01","0.08","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Co(bpy2py)OTf)OTf*0.75CH3CN","","","- C30.5 H23.25 Co F6 N5.75 O6 S2 -","- C30.5 H23.25 Co F6 N5.75 O6 S2 -","- C61 H46.5 Co2 F12 N11.5 O12 S4 -","2","1","","Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.","Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe","Chemical Science","2013","4","10","3934","","10.1039/c3sc51660a","","","0.71073","MoKα","","0.0445","0.0361","","","0.0925","0.099","","","","","","1.073","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514529","11.605","0.003","26.456","0.006","12.584","0.003","90","","114.443","0.003","90","","3517.3","1.5","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","[Ni(bpy2py)(CH3CN)]*1.5PF6*0.5BF4*Et2O","","","- C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5 -","- C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5 -","- C132 H122 B2 F44 N28 Ni4 O2 P6 -","4","1","","Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.","Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe","Chemical Science","2013","4","10","3934","","10.1039/c3sc51660a","","","0.71073","MoKα","","0.055","0.0515","","","0.1394","0.1423","","","","","","1.052","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514530","9.9247","0.0006","13.1783","0.0008","14.849","0.0009","66.577","0.002","80.638","0.002","81.873","0.002","1752.01","0.19","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Cu(bpy2py))2OTf*2CH3CN","","","- C33 H27 Cu F6 N7 O6 S2 -","- C33 H27 Cu F6 N7 O6 S2 -","- C66 H54 Cu2 F12 N14 O12 S4 -","2","1","","Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.","Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe","Chemical Science","2013","4","10","3934","","10.1039/c3sc51660a","","","0.71073","MoKα","","0.0348","0.0317","","","0.0838","0.0858","","","","","","1.06","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514531","9.829","0.0003","12.2969","0.0003","13.4196","0.0004","92.874","0.001","91.805","0.001","91.232","0.001","1618.7","0.08","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Zn(bpy2py)OTf)OTf*CH3CN","","","- C31 H24 F6 N6 O6 S2 Zn -","- C31 H24 F6 N6 O6 S2 Zn -","- C62 H48 F12 N12 O12 S4 Zn2 -","2","1","","Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.","Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe","Chemical Science","2013","4","10","3934","","10.1039/c3sc51660a","","","0.71073","MoKα","","0.0303","0.0284","","","0.0786","0.0798","","","","","","1.085","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514532","10.1178","0.0002","10.1848","0.0002","18.5692","0.0004","93.06","0.001","101.838","0.001","106.548","0.001","1782.45","0.06","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Co(bpy2pyCF3)OTf)OTf*5CH3CN","","","- C32 H23 Co F9 N6 O6 S2 -","- C32 H23 Co F9 N6 O6 S2 -","- C64 H46 Co2 F18 N12 O12 S4 -","2","1","","Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.","Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe","Chemical Science","2013","4","10","3934","","10.1039/c3sc51660a","","","0.71073","MoKα","","0.0397","0.0332","","","0.0783","0.0817","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514533","6.939","0.004","18.9","0.009","19.529","0.011","90","","90","","90","","2561","2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H23 Br2 N O6 -","- C27 H23 Br2 N O6 -","- C108 H92 Br8 N4 O24 -","4","1","","Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier","Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates","Chemical Science","2013","4","10","3857","","10.1039/c3sc51658j","","","0.71073","MoKα","","0.2205","0.0951","","","0.1869","0.2325","","","","","","0.962","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514534","9.8524","0.0004","15.9675","0.0005","10.5673","0.0003","90","","92.813","0.002","90","","1660.43","0.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H25 N O6 -","- C16 H25 N O6 -","- C64 H100 N4 O24 -","4","1","","Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier","Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates","Chemical Science","2013","4","10","3857","","10.1039/c3sc51658j","","","0.71073","MoKα","","0.0351","0.0316","","","0.0733","0.0759","","","","","","0.99","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514535","10.4149","0.0008","13.7246","0.0011","24.603","0.0019","90","","90","","90","","3516.8","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C37 H60 O6 -","- C37 H59.6 O6 -","- C148 H238.4 O24 -","4","1","","Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao","Synthetic access toward the diverse ginsenosides","Chemical Science","2013","4","10","3899","","10.1039/c3sc51479j","","","0.71073","MoKα","","0.0769","0.0516","","","0.1289","0.1432","","","","","","1.006","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514536","8.7254","0.0017","9.5176","0.0019","12.415","0.003","89.65","0.03","80.46","0.03","70.65","0.03","958","0.4","296","2","296","2","","","","","","","","3","P 1","P 1","1","","","","- C38 H62 O9 -","- C38 H62 O9 -","- C38 H62 O9 -","1","1","","Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao","Synthetic access toward the diverse ginsenosides","Chemical Science","2013","4","10","3899","","10.1039/c3sc51479j","","","1.54178","CuKα","","0.0486","0.048","","","0.1401","0.1413","","","","","","1.092","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514537","9.3808","0.0007","13.5353","0.0011","32.994","0.003","90","","90","","90","","4189.3","0.6","133","2","133","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C41 H71 Cl O5 Si -","- C41 H71 Cl O5 Si -","- C164 H284 Cl4 O20 Si4 -","4","1","","Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao","Synthetic access toward the diverse ginsenosides","Chemical Science","2013","4","10","3899","","10.1039/c3sc51479j","","","0.71073","MoKα","","0.0465","0.0375","","","0.0899","0.0942","","","","","","1.022","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514538","11.2356","0.0002","11.9742","0.0003","24.8296","0.0006","90","","93.447","0.001","90","","3334.46","0.13","133","2","133","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C34.5 H57 Cl O5 -","- C34.5 H57 Cl O5 -","- C138 H228 Cl4 O20 -","4","2","","Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao","Synthetic access toward the diverse ginsenosides","Chemical Science","2013","4","10","3899","","10.1039/c3sc51479j","","","1.54178","CuKα","","0.0514","0.0503","","","0.1435","0.1446","","","","","","1.018","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514539","10.911","0.002","12.339","0.002","15.869","0.005","103.994","0.004","97.621","0.004","107.921","0.003","1922.2","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C43 H57 N5 Ni -","- C43 H57 N5 Ni -","- C86 H114 N10 Ni2 -","2","1","","Harrold, Nicole D.; Hillhouse, Gregory L.","Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand","Chemical Science","2013","4","10","4011","","10.1039/c3sc51517f","","","0.71073","MoKα","","0.0637","0.0455","","","0.0956","0.1006","","","","","","1.002","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514540","13.207","0.001","17.694","0.0014","21.9242","0.0017","90","","90","","90","","5123.3","0.7","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C56 H77 N5 Ni -","- C56 H77 N5 Ni -","- C224 H308 N20 Ni4 -","4","1","","Harrold, Nicole D.; Hillhouse, Gregory L.","Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand","Chemical Science","2013","4","10","4011","","10.1039/c3sc51517f","","","0.71073","MoKα","","0.0479","0.0428","","","0.0963","0.0984","","","","","","1.013","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514541","14.779","0.002","15.5","0.002","16.733","0.003","92.788","0.004","98.247","0.003","100.522","0.004","3718.6","1","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C146 H136 B2 F40 N10 Ni2 -","- C146 H136 B2 F40 N10 Ni2 -","- C146 H136 B2 F40 N10 Ni2 -","1","0.5","","Harrold, Nicole D.; Hillhouse, Gregory L.","Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand","Chemical Science","2013","4","10","4011","","10.1039/c3sc51517f","","","0.71073","MoKα","","0.1879","0.0879","","","0.2298","0.2498","","","","","","1.001","","","","has coordinates","288253","2023-12-12","14:36:06",""
"1514542","17.8294","0.0019","42.047","0.005","17.6823","0.0019","90","","90","","90","","13256","3","100","2","100","2","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C27 H44 N4 Ni -","- C27 H44 N4 Ni -","- C432 H704 N64 Ni16 -","16","1","","Harrold, Nicole D.; Hillhouse, Gregory L.","Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand","Chemical Science","2013","4","10","4011","","10.1039/c3sc51517f","","","0.71073","MoKα","","0.0658","0.0632","","","0.1719","0.1748","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514543","12.174","0.0013","26.324","0.003","31.697","0.003","112.359","0.002","99.666","0.002","92.719","0.002","9191.6","1.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H49 N7 Ni -","- C31 H49 N7 Ni -","- C310 H490 N70 Ni10 -","10","5","","Harrold, Nicole D.; Hillhouse, Gregory L.","Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand","Chemical Science","2013","4","10","4011","","10.1039/c3sc51517f","","","0.71073","MoKα","","0.2227","0.0696","","","0.1501","0.2188","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514544","7.8057","0.0005","10.1854","0.0007","23.4262","0.0017","90","","90","","90","","1862.5","0.2","143","1","143","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H20 Cl2 O4 -","- C19 H20 Cl2 O4 -","- C76 H80 Cl8 O16 -","4","1","","Hussain, Nusrah; Hussain, Mahmud M.; Carroll, Patrick J.; Walsh, Patrick J.","Chemo- and diastereoselective tandem dual oxidation of B(pin)-substituted allylic alcohols: synthesis of B(pin)-substituted epoxy alcohols, 2-keto-anti-1,3-diols and dihydroxy-tetrahydrofuran-3-ones","Chemical Science","2013","4","10","3946","","10.1039/c3sc51616d","","","0.71073","MoKα","","0.0601","0.0541","","","0.1496","0.154","","","","","","1.116","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514549","9.1886","0.0007","10.6165","0.0007","11.5601","0.0009","81.563","0.006","81.84","0.006","72.521","0.007","1058.25","0.14","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H20 N4 O3 Pd -","- C24 H20 N4 O3 Pd -","- C48 H40 N8 O6 Pd2 -","2","1","","Chen, Kai; Hu, Fang; Zhang, Shuo-Qing; Shi, Bing-Feng","Pd(ii)-catalyzed alkylation of unactivated C(sp3)‒H bonds: efficient synthesis of optically active unnatural α-amino acids","Chemical Science","2013","4","10","3906","","10.1039/c3sc51747k","","","0.71073","MoKα","","0.0668","0.0513","","","0.1025","0.1085","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514550","9.4188","0.0002","9.7589","0.0001","15.1515","0.0003","96.812","0.001","97.849","0.001","109.187","0.001","1282.95","0.04","150","2","150","2","","","","","","","synthesis as described","3","P 1","P 1","1","RajanBabu 1916","","","- C27 H32 O11 -","- C27 H32 O11 -","- C54 H64 O22 -","2","2","","Gong, Wei; RajanBabu, T. V.","Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes","Chemical Science","2013","4","10","3979","","10.1039/c3sc51751a","","x-ray","0.71073","MoKα","","0.0443","0.0353","","","0.08","0.0849","","","","","","1.032","","","","has coordinates","208164","2020-10-21","18:00:00",""
"1514551","11.9576","0.0001","12.6539","0.0001","16.2477","0.0001","96.233","0.001","98.572","0.001","100.371","0.001","2367.98","0.03","150","2","150","2","","","","","","","synthesis as described","6","P -1","-P 1","2","RajanBabu 1872","","","- C45 H63 B O10 Si Sn -","- C45 H63 B O10 Si Sn -","- C90 H126 B2 O20 Si2 Sn2 -","2","1","","Gong, Wei; RajanBabu, T. V.","Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes","Chemical Science","2013","4","10","3979","","10.1039/c3sc51751a","","x-ray","0.71073","MoKα","","0.0553","0.0397","","","0.1017","0.1099","","","","","","1.034","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514552","10.7843","0.0001","14.0454","0.0002","19.3783","0.0002","90","","90","","90","","2935.23","0.06","150","2","150","2","","","","","","","synthesis as described","4","P 21 21 21","P 2ac 2ab","19","RajanBabu 1913","","","- C29 H40 O9 Si -","- C29 H40 O9 Si -","- C116 H160 O36 Si4 -","4","1","","Gong, Wei; RajanBabu, T. V.","Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes","Chemical Science","2013","4","10","3979","","10.1039/c3sc51751a","","x-ray","0.71073","MoKα","","0.0457","0.0345","","","0.0751","0.0801","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514553","28.3106","0.0008","21.7915","0.0007","22.8536","0.0007","90","","126.572","0.001","90","","11323.1","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C118 H206 B2 Fe2 O P6 -","- C118 H206 B2 Fe2 O P6 -","- C472 H824 B8 Fe8 O4 P24 -","4","0.5","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.1524","0.1005","","","0.1613","0.1666","","","","","","1.997","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1514554","22.7338","0.0016","15.5757","0.0011","17.6503","0.0013","90","","110.288","0.001","90","","5862.1","0.7","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C124 H208 B2 Cl4 Fe2 N2 O2 P6 -","- C124 H208 B2 Cl4 Fe2 N2 O2 P6 -","- C248 H416 B4 Cl8 Fe4 N4 O4 P12 -","2","0.5","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.1743","0.1009","","","0.1747","0.1813","","","","","","2.946","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1514555","14.199","0.004","14.985","0.005","14.939","0.005","90","","103.184","0.005","90","","3094.8","1.7","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C54 H106 B2 Fe2 O P6 -","- C54 H106 B2 Fe2 O P6 -","- C108 H212 B4 Fe4 O2 P12 -","2","1","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.1702","0.0933","","","0.1635","0.1769","","","","","","1.533","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1514556","33.2834","0.0006","33.2834","0.0006","16.7509","0.0006","90","","90","","90","","18556.4","0.8","100","2","100","2","","","","","","","","6","I -4 2 d","I -4 2bw","122","","","","- C102 H94 B2 Fe2 O P6 -","- C102 H94 B2 Fe2 O P6 -","- C816 H752 B16 Fe16 O8 P48 -","8","0.5","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.0596","0.0554","","","0.1516","0.1557","","","","","","1.117","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514557","13.1184","0.0019","13.1184","0.0019","31.059","0.006","90","","90","","120","","4628.9","1.3","77","","77","2","","","","","","","","7","P 31","P 31","144","","","","- C67 H81 B Fe Na O7 P3 -","- C67 H81 B Fe Na O7 P3 -","- C201 H243 B3 Fe3 Na3 O21 P9 -","3","1","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.0524","0.0465","","","0.1123","0.116","","","","","","1.077","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514558","13.7605","0.0004","16.3419","0.0004","22.5111","0.0006","96.665","0.001","106.719","0.001","103.489","0.001","4622.3","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C91 H82 B2 Fe2 O3 P6 -","- C91 H82 B2 Fe2 O3 P6 -","- C182 H164 B4 Fe4 O6 P12 -","2","1","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","1.54178","CuKα","","0.0787","0.054","","","0.1166","0.1222","","","","","","0.865","","","","has coordinates,has disorder","198633","2020-10-21","18:00:00",""
"1514559","12.5307","0.0003","18.2485","0.0004","19.5913","0.0004","91.056","0.001","93.582","0.001","109.527","0.001","4210.28","0.16","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C48 H62 O4 W -","- C48 H62 O4 W -","- C192 H248 O16 W4 -","4","2","","McGowan, Kevin P.; O'Reilly, Matthew E.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.","Compelling mechanistic data and identification of the active species in tungsten-catalyzed alkyne polymerizations: conversion of a trianionic pincer into a new tetraanionic pincer-type ligand","Chemical Science","2013","4","3","1145","","10.1039/c2sc21750c","","","0.71073","MoKα","","0.0576","0.0377","","","0.0748","0.0828","","","","","","1.023","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514560","9.4199","0.0004","12.183","0.0005","17.6797","0.0007","93.621","0.002","100.409","0.002","102.237","0.002","1939.34","0.14","99","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C45 H56 O3.5 W -","- C45 H56 O3.5 W -","- C90 H112 O7 W2 -","2","1","","McGowan, Kevin P.; O'Reilly, Matthew E.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.","Compelling mechanistic data and identification of the active species in tungsten-catalyzed alkyne polymerizations: conversion of a trianionic pincer into a new tetraanionic pincer-type ligand","Chemical Science","2013","4","3","1145","","10.1039/c2sc21750c","","","0.71073","MoKα","","0.0302","0.0262","","","0.0639","0.0655","","","","","","1.05","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514561","9.6683","0.0005","40.736","0.002","21.0306","0.0013","90","","97.047","0.001","90","","8220.3","0.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C50 H55 O2.5 W -","- C50 H55 O2.5 W -","- C400 H440 O20 W8 -","8","2","","McGowan, Kevin P.; O'Reilly, Matthew E.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.","Compelling mechanistic data and identification of the active species in tungsten-catalyzed alkyne polymerizations: conversion of a trianionic pincer into a new tetraanionic pincer-type ligand","Chemical Science","2013","4","3","1145","","10.1039/c2sc21750c","","","0.71073","MoKα","","0.07","0.0361","","","0.0577","0.0694","","","","","","0.956","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514562","11.1564","0.0002","16.8638","0.0004","17.2397","0.0004","94.315","0.0014","93.4125","0.0018","108.645","0.0012","3052.51","0.12","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","","","- C70.11 H51.07 Cl4.87 N8 O4.24 Zn2 -","- C70.11 H51.07 Cl4.89 N8 O4.24 Zn2 -","- C140.22 H102.14 Cl9.78 N16 O8.48 Zn4 -","2","1","","Maeda, Hiromitsu; Nishimura, Takuma; Akuta, Ryo; Takaishi, Kazuto; Uchiyama, Masanobu; Muranaka, Atsuya","Two double helical modes of bidipyrrin‒ZnII complexes","Chemical Science","2013","4","3","1204","","10.1039/c2sc21913a","","","1.54187","CuKa","","0.1734","0.1033","","","0.252","0.3404","","","","","","1.126","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514563","12.324","0.005","8.833","0.003","25.104","0.011","90","","94.105","0.014","90","","2725.8","1.9","123","2","123","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C32 H24 Br2 N4 Ni -","- C32 H24 Br2 N4 Ni -","- C128 H96 Br8 N16 Ni4 -","4","1","","Maeda, Hiromitsu; Nishimura, Takuma; Akuta, Ryo; Takaishi, Kazuto; Uchiyama, Masanobu; Muranaka, Atsuya","Two double helical modes of bidipyrrin‒ZnII complexes","Chemical Science","2013","4","3","1204","","10.1039/c2sc21913a","","","0.71075","MoKα","","0.0665","0.0431","","","0.1155","0.1303","","","","","","0.873","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514564","12.4834","0.0001","18.5861","0.0002","20.5491","0.0003","90","","117.547","0.001","90","","4227.24","0.09","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C34 H25 Eu F18 N4 O7 -","- C34 H25 Eu F18 N4 O7 -","- C136 H100 Eu4 F72 N16 O28 -","4","1","","Zaïm, Amir; Favera, Natalia Dalla; Guénée, Laure; Nozary, Homayoun; Hoang, Thi Nhu Y.; Eliseeva, Svetlana V.; Petoud, Stéphane; Piguet, Claude","Lanthanide hexafluoroacetylacetonates vs. nitrates for the controlled loading of luminescent polynuclear single-stranded oligomers","Chemical Science","2013","4","3","1125","","10.1039/c2sc21982d","","","0.71073","MoKα","","0.0504","0.0412","","","0.1059","0.115","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514565","21.9162","0.0008","18.3619","0.0008","24.8681","0.0009","90","","122.872","0.002","90","","8405.1","0.6","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C69 H50 Eu2 F36 N8 O14 -","- C69 H50 Eu2 F36 N8 O14 -","- C276 H200 Eu8 F144 N32 O56 -","4","1","","Zaïm, Amir; Favera, Natalia Dalla; Guénée, Laure; Nozary, Homayoun; Hoang, Thi Nhu Y.; Eliseeva, Svetlana V.; Petoud, Stéphane; Piguet, Claude","Lanthanide hexafluoroacetylacetonates vs. nitrates for the controlled loading of luminescent polynuclear single-stranded oligomers","Chemical Science","2013","4","3","1125","","10.1039/c2sc21982d","","","0.71073","MoKα","","0.0863","0.064","","","0.1592","0.1708","","","","","","1.027","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514566","17.6614","0.0004","19.7308","0.0004","23.4654","0.0005","95.2886","0.0019","96.678","0.0019","114.691","0.002","7288.8","0.3","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","","","- C119 H90.5 Eu3 F54 N18.5 O20 -","- C119 H90.5 Eu3 F54 N18.5 O20 -","- C238 H181 Eu6 F108 N37 O40 -","2","1","","Zaïm, Amir; Favera, Natalia Dalla; Guénée, Laure; Nozary, Homayoun; Hoang, Thi Nhu Y.; Eliseeva, Svetlana V.; Petoud, Stéphane; Piguet, Claude","Lanthanide hexafluoroacetylacetonates vs. nitrates for the controlled loading of luminescent polynuclear single-stranded oligomers","Chemical Science","2013","4","3","1125","","10.1039/c2sc21982d","","","1.54184","CuKα","","0.0715","0.0567","","","0.1455","0.1585","","","","","","1.046","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514567","12.2354","0.0002","14.4044","0.0002","14.8029","0.0003","77.3039","0.0016","72.1925","0.0019","68.6551","0.0017","2296.17","0.08","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H31 F18 Lu N6 O7 -","- C38 H31 F18 Lu N6 O7 -","- C76 H62 F36 Lu2 N12 O14 -","2","1","","Zaïm, Amir; Favera, Natalia Dalla; Guénée, Laure; Nozary, Homayoun; Hoang, Thi Nhu Y.; Eliseeva, Svetlana V.; Petoud, Stéphane; Piguet, Claude","Lanthanide hexafluoroacetylacetonates vs. nitrates for the controlled loading of luminescent polynuclear single-stranded oligomers","Chemical Science","2013","4","3","1125","","10.1039/c2sc21982d","","","1.54184","CuKα","","0.0277","0.0264","","","0.0693","0.0704","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514568","11.6721","0.0002","15.7298","0.0004","22.3967","0.0005","78.307","0.002","87.1599","0.0017","87.3088","0.0018","4018.88","0.16","190","2","190","2","","","","","","","","6","P -1","-P 1","2","","","","- C66 H54 F30 La2 N10 O14 -","- C66 H54 F30 La2 N10 O14 -","- C132 H108 F60 La4 N20 O28 -","2","1","","Zaïm, Amir; Favera, Natalia Dalla; Guénée, Laure; Nozary, Homayoun; Hoang, Thi Nhu Y.; Eliseeva, Svetlana V.; Petoud, Stéphane; Piguet, Claude","Lanthanide hexafluoroacetylacetonates vs. nitrates for the controlled loading of luminescent polynuclear single-stranded oligomers","Chemical Science","2013","4","3","1125","","10.1039/c2sc21982d","","","1.54184","CuKα","","0.0554","0.0522","","","0.14","0.1449","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514569","18.485","0.012","5.944","0.003","18.057","0.012","90","","92.841","0.013","90","","1982","2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H25 N O4 -","- C23 H25 N O4 -","- C92 H100 N4 O16 -","4","1","","Xie, Jin; Xue, Qicai; Jin, Hongming; Li, Huamin; Cheng, Yixiang; Zhu, Chengjian","A visible-light-promoted aerobic C‒H/C‒N cleavage cascade to isoxazolidine skeletons","Chemical Science","2013","4","3","1281","","10.1039/c2sc22131d","","","0.71073","MoKα","","0.1235","0.0684","","","0.1592","0.1862","","","","","","1.027","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514570","31.601","0.004","31.601","0.004","10.671","0.003","90","","90","","90","","10656","4","120","1","120","1","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C47 H53 La O2 P3 Se6 -","- C44 H30 La O2 P3 Se6 -","- C352 H240 La8 O16 P24 Se48 -","8","0.5","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.093","0.0831","","","0.184","0.1857","","","","","","2.384","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514571","9.8457","0.0013","13.0684","0.0017","19.024","0.002","88.6","0.001","85.615","0.001","70.493","0.001","2300.5","0.5","120","1","120","1","","","","","","","","6","P -1","-P 1","2","","","","- C44 H46 Ce O2 P3 Se6 -","- C44 H46 Ce O2 P3 Se6 -","- C88 H92 Ce2 O4 P6 Se12 -","2","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0474","0.0323","","","0.0685","0.0739","","","","","","0.986","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514572","31.4695","0.0018","31.4695","0.0018","10.6442","0.0012","90","","90","","90","","10541.3","1.5","120","1","120","1","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C47 H53 Nd O2 P3 Se6 -","- C44 H46 Nd O2 P3 Se6 -","- C352 H368 Nd8 O16 P24 Se48 -","8","0.5","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0521","0.0381","","","0.0732","0.076","","","","","","1.346","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514573","13.5653","0.001","9.0111","0.0007","35.576","0.003","90","","91.945","0.001","90","","4346.2","0.6","120","1","120","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H36 La N2 P3 Se6 -","- C40 H36 La N2 P3 Se6 -","- C160 H144 La4 N8 P12 Se24 -","4","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0617","0.039","","","0.0817","0.0903","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514574","13.344","0.004","18.862","0.005","20.428","0.005","79.465","0.004","89.356","0.004","70.12","0.003","4746","2","141","2","141","2","","","","","","","","7","P -1","-P 1","2","","","","- C44 H46 N0 O2 P3 Pu Se6 -","- C44 H46 O2 P3 Pu Se6 -","- C176 H184 O8 P12 Pu4 Se24 -","4","2","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.1355","0.0703","","","0.1556","0.1816","","","","","","0.947","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514575","12.6878","0.0005","21.9927","0.0009","22.9089","0.001","90","","90","","90","","6392.5","0.5","120","1","120","1","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C60 H68 Ce N O P4 Se8 -","- C60 H68 Ce N O P4 Se8 -","- C240 H272 Ce4 N4 O4 P16 Se32 -","4","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0341","0.0269","","","0.0461","0.0479","","","","","","0.99","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514576","12.7053","0.0012","21.997","0.002","22.902","0.002","90","","90","","90","","6400.6","1","141","2","141","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C60 H68 N O P4 Pu Se8 -","- C60 H68 N O P4 Pu Se8 -","- C240 H272 N4 O4 P16 Pu4 Se32 -","4","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0338","0.0261","","","0.0448","0.0464","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514577","13.8131","0.0006","9.7933","0.0005","18.8547","0.0009","90","","91.597","0.001","90","","2549.6","0.2","120","1","120","1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C48 H40 P4 Se8 U -","- C48 H40 P4 Se8 U -","- C96 H80 P8 Se16 U2 -","2","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0276","0.0226","","","0.0463","0.0474","","","","","","0.659","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514578","13.8899","0.0019","9.9688","0.0014","18.862","0.003","90","","91.609","0.002","90","","2610.7","0.7","141","2","141","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C48 H40 Np P4 Se8 -","- C48 H40 Np P4 Se8 -","- C96 H80 Np2 P8 Se16 -","2","1","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.077","0.0414","","","0.0622","0.0704","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514579","25.5236","0.0014","13.7422","0.0008","14.3634","0.0008","90","","90","","90","","5038","0.5","100.15","","100.15","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C54 H78 Cl Ir N2 O2 -","- C54 H78 Cl Ir N2 O2 -","- C216 H312 Cl4 Ir4 N8 O8 -","4","1","","Barnard, Jonathan H.; Wang, Chao; Berry, Neil G.; Xiao, Jianliang","Long-range metal‒ligand bifunctional catalysis: cyclometallated iridium catalysts for the mild and rapid dehydrogenation of formic acid","Chemical Science","2013","4","3","1234","","10.1039/c2sc21923a","","","0.71073","MoKα","","0.0429","0.0395","","","0.0838","0.086","","","","","","1.088","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514580","10.499","0.0005","10.5404","0.0005","11.0455","0.0006","63.986","0.001","85.787","0.001","69.884","0.001","1027.14","0.09","100.15","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C20 H26 Cl3 N2 Rh -","- C20 H26 Cl3 N2 Rh -","- C40 H52 Cl6 N4 Rh2 -","2","1","","Barnard, Jonathan H.; Wang, Chao; Berry, Neil G.; Xiao, Jianliang","Long-range metal‒ligand bifunctional catalysis: cyclometallated iridium catalysts for the mild and rapid dehydrogenation of formic acid","Chemical Science","2013","4","3","1234","","10.1039/c2sc21923a","","","0.71073","MoKα","","0.0267","0.0241","","","0.053","0.0549","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514581","9.552","0.005","10.569","0.006","13.458","0.007","71.185","0.011","76.497","0.011","77.422","0.011","1235.4","1.2","153","2","153","2","","","","","","","","4","P 1","P 1","1","","","","- C28 H27 N3 O3 -","- C28 H27 N3 O3 -","- C56 H54 N6 O6 -","2","2","","Uraguchi, Daisuke; Ueki, Yusuke; Sugiyama, Atsushi; Ooi, Takashi","Highly stereoselective Michael addition of azlactones to electron-deficient triple bonds under P-spiro chiral iminophosphorane catalysis: importance of protonation pathway","Chemical Science","2013","4","3","1308","","10.1039/c2sc22027j","","","0.71073","MoKα","","0.1279","0.0524","","","0.1175","0.1617","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514582","11.118","0.003","16.129","0.005","26.837","0.008","90","","90","","90","","4812","2","153","2","153","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H28 N2 O4 -","- C28 H28 N2 O4 -","- C224 H224 N16 O32 -","8","2","","Uraguchi, Daisuke; Ueki, Yusuke; Sugiyama, Atsushi; Ooi, Takashi","Highly stereoselective Michael addition of azlactones to electron-deficient triple bonds under P-spiro chiral iminophosphorane catalysis: importance of protonation pathway","Chemical Science","2013","4","3","1308","","10.1039/c2sc22027j","","","0.71073","MoKα","","0.1417","0.0911","","","0.1854","0.2129","","","","","","1.085","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514583","6.8101","0.0003","9.5015","0.0004","21.2601","0.0005","90","","90","","90","","1375.66","0.09","291","2","291","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C7 H18 Ca N O8 P -","- C7 H18 Ca N O8 P -","- C28 H72 Ca4 N4 O32 P4 -","4","1","","Liang, Xiaoqiang; Zhang, Feng; Feng, Wei; Zou, Xiaoqin; Zhao, Chengji; Na, Hui; Liu, Cong; Sun, Fuxing; Zhu, Guangshan","From metal‒organic framework (MOF) to MOF‒polymer composite membrane: enhancement of low-humidity proton conductivity","Chemical Science","2013","4","3","983","","10.1039/c2sc21927a","","","0.71073","MoKα","","0.072","0.0576","","","0.105","0.1072","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514584","12.5384","0.001","13.4689","0.0011","19.1735","0.0015","90","","93.373","0.001","90","","3232.4","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","IPrAuNiPr2","","","- C33 H50 Au N3 -","- C33 H50 Au N3 -","- C132 H200 Au4 N12 -","4","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0329","0.0297","","","0.0891","0.0937","","","","","","1.176","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514585","12.0547","0.0006","14.2387","0.0007","20.0505","0.0011","90","","90","","90","","3441.5","0.3","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","((IPr)AuNHiPr2)(BF4)","","","- C33 H51 Au B F4 N3 -","- C33 H51 Au B F4 N3 -","- C132 H204 Au4 B4 F16 N12 -","4","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0122","0.0118","","","0.0285","0.0286","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514586","12.5675","0.0007","19.0611","0.001","14.9662","0.0008","90","","108.971","0.001","90","","3390.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","(IPr)AuNHPh*THF","","","- C37 H50 Au N3 O -","- C37 H50 Au N3 O -","- C148 H200 Au4 N12 O4 -","4","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0184","0.0161","","","0.0373","0.039","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514587","10.8111","0.0008","20.7615","0.0016","16.2556","0.0012","90","","103.247","0.003","90","","3551.6","0.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","npm038","npm038","","- C36 H53 Au N4 -","- C36 H53 Au N4 -","- C144 H212 Au4 N16 -","4","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0875","0.0618","","","0.1588","0.1742","","","","","","1.13","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514588","14.8187","0.0006","19.5498","0.0008","28.0267","0.0011","90","","90","","90","","8119.4","0.6","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","IPrAuPMes2","","","- C45 H58 Au N2 P -","- C45 H58 Au N2 P -","- C360 H464 Au8 N16 P8 -","8","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0704","0.0402","","","0.0793","0.0922","","","","","","1.147","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514589","11.8034","0.0006","8.9229","0.0004","50.327","0.003","90","","92.992","0.001","90","","5293.2","0.5","100","2","100","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","npm041","npm041","","- C45 H59 Au B F4 N2 P -","- C45 H59 Au B F4.01 N2 P -","- C180 H236 Au4 B4 F16.04 N8 P4 -","4","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0556","0.0536","","","0.1179","0.119","","","","","","1.237","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514590","11.9915","0.0006","12.2396","0.0006","16.7165","0.0009","96.555","0.001","108.386","0.001","105.096","0.001","2195.7","0.2","100","2","100","2","","","","","","","","8","P -1","-P 1","2","npm023","npm023","","- C37 H59 Au B Cl4 F4 N2 P -","- C37 H59 Au B Cl4 F4 N2 P -","- C74 H118 Au2 B2 Cl8 F8 N4 P2 -","2","1","","Johnson, Miles W.; Shevick, Sophia L.; Toste, F. Dean; Bergman, Robert G.","Preparation and reactivity of terminal gold(i) amides and phosphides","Chemical Science","2013","4","3","1023","","10.1039/c2sc21519e","","","0.71073","MoKα","","0.0683","0.065","","","0.1449","0.1471","","","","","","1.179","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514597","12.572","0.0007","9.3235","0.0005","15.1484","0.0006","90","","90.258","0.004","90","","1775.6","0.15","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H19 I N4 O4 -","- C15 H19 I N4 O4 -","- C60 H76 I4 N16 O16 -","4","1","","Wang, Minyan; Fu, Chunling; Ma, Shengming","Cleavage of oxygen‒sulfur double bonds and carbon‒sulfur bonds: unusual highly selective electrophilic addition of allenylic sulfoxides","Chemical Science","2013","4","3","1016","","10.1039/c2sc21920d","","","0.71073","MoKα","","0.0482","0.0336","","","0.0752","0.0829","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514598","7.1296","0.001","7.4865","0.001","17.896","0.003","87.393","0.002","84.501","0.002","71.105","0.002","899.5","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H15 I N4 O4 -","- C17 H15 I N4 O4 -","- C34 H30 I2 N8 O8 -","2","1","","Wang, Minyan; Fu, Chunling; Ma, Shengming","Cleavage of oxygen‒sulfur double bonds and carbon‒sulfur bonds: unusual highly selective electrophilic addition of allenylic sulfoxides","Chemical Science","2013","4","3","1016","","10.1039/c2sc21920d","","","0.71073","MoKα","","0.0355","0.031","","","0.077","0.0799","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514599","10.3467","0.0012","11.3394","0.0013","23.95","0.003","90","","92.079","0.001","90","","2808.1","0.6","160","2","160","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C31 H22 Cl2 F4 Ir N2 O -","- C31 H22 Cl2 F4 Ir N2 O -","- C124 H88 Cl8 F16 Ir4 N8 O4 -","4","1","","Maity, Ayan; Anderson, Bryce Lane; Deligonul, Nihal; Gray, Thomas G.","Room-temperature synthesis of cyclometalated iridium(iii) complexes: kinetic isomers and reactive functionalities","Chemical Science","2013","4","3","1175","","10.1039/c2sc21831c","","","0.71073","MoKα","","0.0199","0.0183","","","0.0414","0.042","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514600","9.7368","0.0006","16.1179","0.001","15.8357","0.001","90","","91.275","0.001","90","","2484.6","0.3","160","2","160","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C30 H19 F4 Ir N2 O -","- C30 H19 F4 Ir N2 O -","- C120 H76 F16 Ir4 N8 O4 -","4","1","","Maity, Ayan; Anderson, Bryce Lane; Deligonul, Nihal; Gray, Thomas G.","Room-temperature synthesis of cyclometalated iridium(iii) complexes: kinetic isomers and reactive functionalities","Chemical Science","2013","4","3","1175","","10.1039/c2sc21831c","","","0.71073","MoKα","","0.0157","0.0137","","","0.033","0.0337","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514601","6.6342","0.0003","7.2435","0.0003","9.0416","0.0004","101.074","0.002","109.754","0.002","99.964","0.001","387.76","0.03","100","","100","","","","","","","","pentane,","3","P -1","-P 1","2","","Title","","- C8 H10 O4 -","- C8 H10 O4 -","- C16 H20 O8 -","2","1","","Huang, Xueliang; Klimczyk, Sebastian; Veiros, Luís F.; Maulide, Nuno","Stereoselective intramolecular cyclopropanation through catalytic olefin activation","Chemical Science","2013","4","3","1105","","10.1039/c2sc21914j","","","1.54184","Cu-Kα","","0.034","0.0334","","","0.0823","0.0828","","","","","","1.073","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514602","9.3855","0.0003","9.7769","0.0003","26.717","0.0007","90","","90","","90","","2451.58","0.13","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H15 F6 N2 P -","- C8 H15 F6 N2 P -","- C64 H120 F48 N16 P8 -","8","1","","Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]","Chemical Science","2013","4","3","1270","","10.1039/c2sc21959j","","","1.54178","CuKα","","0.0368","0.0353","","","0.0988","0.1","","","","","","1.09","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514603","9.4924","0.0005","9.8406","0.0005","26.8817","0.0013","90","","90","","90","","2511","0.2","193","2","193","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H15 F6 N2 P -","- C8 H15 F6 N2 P -","- C64 H120 F48 N16 P8 -","8","1","","Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]","Chemical Science","2013","4","3","1270","","10.1039/c2sc21959j","","","1.54178","CuKα","","0.0555","0.0482","","","0.1463","0.1551","","","","","","1.124","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1514604","9.3869","0.0008","9.5879","0.0008","14.4964","0.0012","98.492","0.005","98.354","0.006","101.089","0.006","1245.85","0.19","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H15 F6 N2 P -","- C8 H15 F6 N2 P -","- C32 H60 F24 N8 P4 -","4","2","","Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]","Chemical Science","2013","4","3","1270","","10.1039/c2sc21959j","","","0.71073","MoKα","","0.1041","0.0846","","","0.244","0.275","","","","","","1.06","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1514605","9.5818","0.0013","9.5826","0.0009","14.5801","0.001","99.219","0.01","99.252","0.006","99.667","0.01","1278.2","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H15 F6 N2 P -","- C8 H15 F6 N2 P -","- C32 H60 F24 N8 P4 -","4","2","","Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]","Chemical Science","2013","4","3","1270","","10.1039/c2sc21959j","","","0.56085","AgKα","","0.0896","0.074","","","0.2113","0.2319","","","","","","1.125","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1514606","8.8215","0.0008","9.0796","0.0009","9.0381","0.0008","96.671","0.007","114.768","0.006","103.071","0.007","621.82","0.11","263","2","263","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H15 F6 N2 P -","- C8 H15 F6 N2 P -","- C16 H30 F12 N4 P2 -","2","1","","Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]","Chemical Science","2013","4","3","1270","","10.1039/c2sc21959j","","","0.71073","MoKα","","0.0759","0.0503","","","0.128","0.1448","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514607","4.92063","0.0001","15.6607","0.0004","10.4554","0.0003","90","","99.6328","0.0014","90","","794.34","0.03","173","","173","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C16 H16 N2 O5 S -","- C16 H16 N2 O5 S -","- C32 H32 N4 O10 S2 -","2","1","","Iwai, Yuri; Ozaki, Takashi; Takita, Ryo; Uchiyama, Masanobu; Shimokawa, Jun; Fukuyama, Tohru","Modified McFadyen‒Stevens reaction for a versatile synthesis of aliphatic/aromatic aldehydes: design, optimization, and mechanistic investigations","Chemical Science","2013","4","3","1111","","10.1039/c2sc22045h","","","1.54187","CuKα","","","0.0337","","","","0.0951","","","","","","0.487","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514608","12.2352","0.0005","16.6412","0.0007","25.9304","0.0012","76.808","0.003","80.972","0.003","74.261","0.002","4922.1","0.4","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","","","- C108 H71 F30 N6 O8 S4 -","- C108 H71 F30 N6 O8 S4 -","- C216 H142 F60 N12 O16 S8 -","2","1","","Higashino, Tomohiro; Osuka, Atsuhiro","2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base","Chemical Science","2013","4","3","1087","","10.1039/c2sc21791k","","","1.54187","CuKα","","0.3347","0.1054","","","0.1921","0.2861","","","","","","1.024","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514609","12.2654","0.0002","15.3627","0.0003","24.8758","0.0004","101.432","0.0008","93.5605","0.0008","112.749","0.0008","4186.74","0.13","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","","","- C75 H32 Cl4 F30 N6 S4 -","- C75 H32 Cl4 F30 N6 S4 -","- C150 H64 Cl8 F60 N12 S8 -","2","1","","Higashino, Tomohiro; Osuka, Atsuhiro","2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base","Chemical Science","2013","4","3","1087","","10.1039/c2sc21791k","","","1.54187","CuKα","","0.1488","0.1176","","","0.321","0.3743","","","","","","1.268","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514610","16.133","0.0008","7.8286","0.0005","29.837","0.0016","90","","102.318","0.003","90","","3681.6","0.4","93","2","93","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C75.78 H37.56 Cl3.56 F30 N6 S4 -","- C75.78 H37.56 Cl3.56 F30 N6 S4 -","- C151.56 H75.12 Cl7.12 F60 N12 S8 -","2","0.5","","Higashino, Tomohiro; Osuka, Atsuhiro","2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base","Chemical Science","2013","4","3","1087","","10.1039/c2sc21791k","","","1.54187","CuKα","","0.1485","0.0784","","","0.1805","0.2316","","","","","","1.002","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514611","16.483","0.0008","19.8976","0.0009","20.2276","0.0009","76.119","0.001","74.622","0.001","81.57","0.001","6185.3","0.5","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C119 H162 F3 Fe5 N17 O41 S Yb3 -","- C101.5 H135.5 F1.5 Fe5 N8.5 O39.5 S0.5 Yb3 -","- C203 H271 F3 Fe10 N17 O79 S Yb6 -","2","1","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.71073","MoKα","","0.0345","0.0278","","","0.0758","0.0781","","","","","","1.042","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514612","14.2113","0.0009","18.558","0.0013","19.2","0.0012","84.231","0.005","70.788","0.005","83.144","0.005","4737.3","0.6","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C85 H111 Fe4 N7 O29 Yb2 -","- C81 H105 Fe4 N5 O29 Yb2 -","- C162 H210 Fe8 N10 O58 Yb4 -","2","1","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.71073","MoKα","","0.0906","0.0686","","","0.1752","0.1851","","","","","","1.031","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514613","19.9227","0.0015","19.679","0.0012","22.0382","0.0015","90","","108.184","0.008","90","","8208.8","1","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C72 H94 Fe3 N5 O25 Yb2 -","- C72 H94 Fe3 N5 O25 Yb2 -","- C288 H376 Fe12 N20 O100 Yb8 -","4","1","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.71073","MoKα","","0.1091","0.0547","","","0.1262","0.1534","","","","","","0.981","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514614","14.449","0.002","24.951","0.004","23.76","0.004","90","","101.82","0.002","90","","8384","2","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C61 H115 Fe4 N7 O27 S2 Yb2 -","- C56 H101 Fe4 N6 O24 S2 Yb2 -","- C224 H404 Fe16 N24 O96 S8 Yb8 -","4","1","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.8","synchrotron","","0.1173","0.0974","","","0.2615","0.2858","","","","","","1.293","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514615","16.553","0.0012","20.5964","0.0013","21.1312","0.0016","108.791","0.005","101.118","0.006","95.993","0.005","6583.9","0.9","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C182 H353 Fe10 N51 O90 Yb10 -","- C140 H286 Fe10 N30 O90 Yb10 -","- C140 H286 Fe10 N30 O90 Yb10 -","1","0.5","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.71073","MoKα","","0.0785","0.0474","","","0.1034","0.1101","","","","","","0.959","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514616","9.898","0.0015","14.2365","0.0015","17.039","0.003","90","","94.369","0.013","90","","2394","0.6","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C46 H60 N2 O14 Yb2 -","- C46 H60 N2 O14 Yb2 -","- C92 H120 N4 O28 Yb4 -","2","0.5","","Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.","Ringing the changes in Feiii/Ybiii cyclic coordination clusters","Chemical Science","2013","4","12","4354","","10.1039/c3sc52041b","","","0.71073","MoKα","","0.0821","0.0484","","","0.1044","0.1104","","","","","","0.983","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514617","32.591","0.003","32.591","0.003","5.1877","0.0005","90","","90","","120","","4772","0.8","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C17 H31 Cl N2 O6 -","- C17 H31 Cl N2 O6 -","- C153 H279 Cl9 N18 O54 -","9","3","","Merkx, Remco; de Bruin, Gerjan; Kruithof, Art; van den Bergh, Toine; Snip, Erwin; Lutz, Martin; El Oualid, Farid; Ovaa, Huib","Scalable synthesis of γ-thiolysine starting from lysine and a side by side comparison with δ-thiolysine in non-enzymatic ubiquitination","Chemical Science","2013","4","12","4494","","10.1039/c3sc51599k","","","1.54184","CuKα","","0.0506","0.0438","","","0.1168","0.1211","","","","","","1.117","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514618","7.5487","0.0004","12.3687","0.0005","13.3085","0.0006","86.885","0.004","79.43","0.004","78.079","0.004","1194.98","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C52 H62 N4 O10 S2 -","- C52 H62 N4 O10 S2 -","- C52 H62 N4 O10 S2 -","1","0.5","","Wu, Guanglu; Verwilst, Peter; Liu, Kai; Smet, Mario; Faul, Charl F. J.; Zhang, Xi","Controlling the self-assembly of cationic bolaamphiphiles: counterion-directed transitions from 0D/1D to exclusively 2D planar structures","Chemical Science","2013","4","12","4486","","10.1039/c3sc52342j","","","0.71073","MoKα","","0.0515","0.0397","","","0.0882","0.0937","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514619","10.8296","0.0002","22.4623","0.0002","24.9069","0.0003","90","","90","","90","","6058.8","0.14","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C65 H88 Mg2 N4 O3 -","- C65 H88 Mg2 N4 O3 -","- C260 H352 Mg8 N16 O12 -","4","1","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","1.54184","CuKα","","0.0286","0.0283","","","0.073","0.0732","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514620","48.559","0.003","13.67","0.0009","17.5247","0.0011","90","","103.46","0.003","90","","11313.4","1.3","123","2","123","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C59 H82 Mg2 N4 O3 -","- C59 H82 Mg2 N4 O3 -","- C472 H656 Mg16 N32 O24 -","8","1","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0948","0.0524","","","0.1137","0.1347","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514621","14.5246","0.0009","15.621","0.0009","25.9215","0.0014","90","","90","","90","","5881.3","0.6","123","2","123","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C60 H82 Mg2 N4 O4 -","- C60 H82 Mg2 N4 O4 -","- C240 H328 Mg8 N16 O16 -","4","0.5","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0647","0.0466","","","0.1053","0.1159","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514622","22.886","0.005","14.823","0.003","16.196","0.003","90","","90.65","0.03","90","","5494","1.9","123","2","123","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C58 H84 Mg2 N4 O2 -","- C58 H84 Mg2 N4 O2 -","- C232 H336 Mg8 N16 O8 -","4","0.5","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.1761","0.0775","","","0.1822","0.2258","","","","","","0.957","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514623","12.168","0.0013","12.6241","0.0014","13.176","0.002","98.046","0.011","111.433","0.012","109.68","0.01","1692.2","0.5","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C72 H104 Mg2 N4 O3 -","- C72 H104 Mg2 N4 O3 -","- C72 H104 Mg2 N4 O3 -","1","0.5","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0587","0.0448","","","0.112","0.123","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514624","12.749","0.003","14.372","0.003","18.802","0.004","90","","95.03","0.03","90","","3431.8","1.3","123","2","123","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C73 H106 Mg2 N4 O4 -","- C73 H106 Mg2 N4 O4 -","- C146 H212 Mg4 N8 O8 -","2","0.5","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0973","0.0786","","","0.2112","0.2273","","","","","","1.062","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514625","14.86","0.003","17.21","0.003","45.3","0.009","90","","90","","90","","11585","4","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C59 H82 Mg2 N4 O S2 -","- C59 H82 Mg2 N4 O S2 -","- C472 H656 Mg16 N32 O8 S16 -","8","1","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.7108","Synchrotron","","0.1105","0.0989","","","0.2167","0.2218","","","","","","1.22","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514626","12.0374","0.0017","12.0374","0.0017","44.799","0.009","90","","90","","120","","5621.7","1.6","123","2","123","2","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- C83 H116 Mg2 N6 O -","- C83 H116 Mg2 N6 O -","- C249 H348 Mg6 N18 O3 -","3","0.5","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0457","0.0389","","","0.0868","0.09","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514627","13.1816","0.0005","16.205","0.0006","31.9827","0.0011","79.216","0.003","83.332","0.003","68.828","0.003","6249.3","0.4","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C63 H92 Mg2 N4 O2 S2 -","- C63 H92 Mg2 N4 O2 S2 -","- C252 H368 Mg8 N16 O8 S8 -","4","2","","Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron","The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry","Chemical Science","2013","4","12","4383","","10.1039/c3sc52242c","","","0.71073","MoKα","","0.0827","0.0511","","","0.1042","0.1186","","","","","","1.014","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514628","8.6436","0.0003","12.2137","0.0004","10.588","0.0003","90","","100.721","0.002","90","","1098.27","0.06","93","2","93","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C26 H23 N O3 S -","- C26 H23 N O3 S -","- C52 H46 N2 O6 S2 -","2","1","","Nishimura, Takahiro; Nagamoto, Midori; Ebe, Yusuke; Hayashi, Tamio","Enantioselective [3 + 2] annulation via C‒H activation between cyclic N-acyl ketimines and 1,3-dienes catalyzed by iridium/chiral diene complexes","Chemical Science","2013","4","12","4499","","10.1039/c3sc52379a","","","1.54187","CuKα","","0.0844","0.0592","","","0.1455","0.1877","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514629","11.2358","0.0013","9.1056","0.001","15.9131","0.0018","90","","104.579","0.0042","90","","1575.6","0.3","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N4 O4 -","- C15 H16 N4 O4 -","- C60 H64 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.016","","3.11","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514630","11.30697","0.00076","9.06586","0.00042","15.94455","0.00091","90","","105.28","0.0033","90","","1576.66","0.16","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H15 F N4 O4 -","- C15 H15 F N4 O4 -","- C60 H60 F4 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.017","","5.01","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514631","8.78113","0.00087","10.06607","0.00056","10.5609","0.0014","105.871","0.0058","72.7172","0.0063","71.1516","0.0063","769.83","0.16","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 F N4 O4 -","- C15 H15 F N4 O4 -","- C30 H30 F2 N8 O8 -","2","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.021","","7.53","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514632","11.39598","0.00091","9.15968","0.00051","15.8701","0.0012","90","","104.025","0.0043","90","","1607.2","0.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 F2 N4 O4 -","- C15 H14 F2 N4 O4 -","- C60 H56 F8 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.022","","6.67","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514633","11.36104","0.00082","9.11522","0.00046","15.8828","0.0013","90","","101.777","0.0041","90","","1610.2","0.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 F2 N4 O4 -","- C15 H14 F2 N4 O4 -","- C60 H56 F8 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.021","","5.28","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514634","11.33562","0.00074","9.12362","0.00042","15.9442","0.0011","90","","104.26","0.0039","90","","1598.17","0.17","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 F2 N4 O4 -","- C15 H14 F2 N4 O4 -","- C60 H56 F8 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.019","","5.12","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514635","14.263","0.0011","8.13716","0.00048","16.0129","0.0016","90","","121.214","0.0035","90","","1589.4","0.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 F4 N4 O4 -","- C15 H12 F4 N4 O4 -","- C60 H48 F16 N16 O16 -","4","1","","Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William","The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal","Chemical Science","2013","4","12","4417","","10.1039/c3sc51419f","powder diffraction","","1.5418","CuKα","","","","","","","","0.017","","5.01","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514636","13.2146","0.0001","8.7249","0.0001","26.334","0.0002","90","","98.44","","90","","3003.32","0.05","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C36 H20 N4 S4 -","- C36 H20 N4 S4 -","- C144 H80 N16 S16 -","4","1","","Mouri, Kazuhiro; Saito, Shohei; Hisaki, Ichiro; Yamaguchi, Shigehiro","Thermal 8π electrocyclic reaction of heteroarene tetramers: new efficient access to π-extended cyclooctatetraenes","Chemical Science","2013","4","12","4465","","10.1039/c3sc52232f","","","0.8","synchrotron","","0.0746","0.073","","","0.2169","0.2177","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514637","11.042","0.002","32.589","0.007","14.243","0.003","90","","100.66","0.03","90","","5036.9","1.8","110","2","110","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C42 H46 B2 F12 N10 O Rh2 -","- C42 H46 B2 F12 N10 O Rh2 -","- C168 H184 B8 F48 N40 O4 Rh8 -","4","1","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.0852","0.0587","","","0.1314","0.1435","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514638","14.135","0.003","21.331","0.004","31.17","0.006","90","","90","","90","","9398","3","110","2","110","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C40 H46 B2 F8 N12 Rh2 -","- C40 H46 B2 F8 N12 Rh2 -","- C320 H368 B16 F64 N96 Rh16 -","8","1","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.0793","0.059","","","0.1524","0.1764","","","","","","1.193","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514639","14.338","0.003","21.619","0.004","31.136","0.006","90","","90","","90","","9651","3","110","2","110","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C42 H48 B2 F8 N10 Rh2 -","- C42 H48 B2 F8 N10 Rh2 -","- C336 H384 B16 F64 N80 Rh16 -","8","1","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.0374","0.0262","","","0.059","0.066","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514640","11.11","0.002","31.777","0.006","14.195","0.003","90","","101.13","0.03","90","","4917.2","1.7","110","2","110","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C42 H46 B2 F12 N10 O Rh2 -","- C42 H46 B2 F12 N10 O Rh2 -","- C168 H184 B8 F48 N40 O4 Rh8 -","4","1","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.048","0.0374","","","0.0914","0.0982","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514641","14.126","0.003","21.399","0.004","31.434","0.006","90","","90","","90","","9502","3","110","2","110","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C40 H46 B2 F8 N12 Rh2 -","- C40 H46 B2 F8 N12 Rh2 -","- C320 H368 B16 F64 N96 Rh16 -","8","1","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.068","0.0443","","","0.101","0.1133","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514642","22.272","0.004","22.161","0.004","22.409","0.004","90","","119.43","0.03","90","","9633","4","110","2","110","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C48 H46 B2 F8 N6 P2 Rh2 -","- C48 H46 B2 F8 N6 P2 Rh2 -","- C384 H368 B16 F64 N48 P16 Rh16 -","8","2","","Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.","Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study","Chemical Science","2013","4","12","4470","","10.1039/c3sc51641e","","","0.71073","MoKα","","0.0459","0.0328","","","0.0899","0.0977","","","","","","1.06","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514643","16.0527","0.0003","5.5303","0.0001","20.7663","0.0007","90","","115.425","0.002","90","","1665","0.08","180","2","180","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H20 O -","- C22 H20 O -","- C88 H80 O4 -","4","1","","Franzoni, Ivan; Guénée, Laure; Mazet, Clément","Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes","Chemical Science","2013","4","6","2619","","10.1039/c3sc50806d","","","1.54184","CuKα","","0.0401","0.0365","","","0.099","0.1022","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514644","9.79459","0.00015","10.18235","0.00018","34.1007","0.0007","90","","90","","90","","3400.93","0.11","180","2","180","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C20 H24 O2 -","- C20 H24 O2 -","- C160 H192 O16 -","8","1","","Franzoni, Ivan; Guénée, Laure; Mazet, Clément","Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes","Chemical Science","2013","4","6","2619","","10.1039/c3sc50806d","","","1.54184","CuKα","","0.051","0.0481","","","0.1294","0.132","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514645","11.663","0.004","5.822","0.002","21.566","0.008","90","","100.89","0.02","90","","1438","0.9","100","2","100","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C28 H27 Br F3 N O8 S -","- C28 H27 Br F3 N O8 S -","- C56 H54 Br2 F6 N2 O16 S2 -","2","1","","Zhang, Wei; Liu, Na; Schienebeck, Casi M.; Zhou, Xin; Izhar, Izarin I.; Guzei, Ilia A.; Tang, Weiping","Enantioselective intermolecular bromoesterification of allylic sulfonamides","Chemical Science","2013","4","6","2652","","10.1039/c3sc50446h","","","1.54178","CuKα","","0.026","0.0258","","","0.0645","0.0646","","","","","","1.07","","","","has coordinates,has disorder","288505","2023-12-22","15:12:00",""
"1514646","6.9645","0.0004","25.7559","0.0015","9.9824","0.0006","90","","99.152","0.001","90","","1767.82","0.18","296","2","296","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C19 H13 F2 N4 O3 Pt -","- C19 H13 F2 N4 O3 Pt -","- C76 H52 F8 N16 O12 Pt4 -","4","1","","Li, Kai; Cheng, Gang; Ma, Chensheng; Guan, Xiangguo; Kwok, Wai-Ming; Chen, Yong; Lu, Wei; Che, Chi-Ming","Light-emitting platinum(ii) complexes supported by tetradentate dianionic bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors","Chemical Science","2013","4","6","2630","","10.1039/c3sc21822h","","","1.54178","CuKα","","0.057","0.0568","","","0.1501","0.1503","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514647","11.5589","0.0009","8.2655","0.0007","22.3063","0.0015","90","","111.907","0.004","90","","1977.3","0.3","296","2","296","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 Cl2 F2 N4 O2 Pt -","- C20 H14 Cl2 F2 N4 O2 Pt -","- C80 H56 Cl8 F8 N16 O8 Pt4 -","4","1","","Li, Kai; Cheng, Gang; Ma, Chensheng; Guan, Xiangguo; Kwok, Wai-Ming; Chen, Yong; Lu, Wei; Che, Chi-Ming","Light-emitting platinum(ii) complexes supported by tetradentate dianionic bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors","Chemical Science","2013","4","6","2630","","10.1039/c3sc21822h","","","1.54178","CuKα","","0.0816","0.0744","","","0.2267","0.2377","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514648","8.1851","0.0004","8.5344","0.0005","13.5521","0.0009","94.129","0.005","99.175","0.004","114.976","0.004","836.84","0.09","100","2","100","2","","","","","","","","4","P -1","-P 1","2","DPAP","","","- C20.5 H13 Cl N3 -","- C20.5 H13 Cl N3 -","- C41 H26 Cl2 N6 -","2","1","","Koenig, Matthias; Bottari, Giovanni; Brancato, Giuseppe; Barone, Vincenzo; Guldi, Dirk M.; Torres, Tomás","Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods","Chemical Science","2013","4","6","2502","","10.1039/c3sc50290b","","","1.54178","","","0.0663","0.0598","","","0.1614","0.1682","","","","","","1.063","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514650","21.267","0.002","11.483","0.0013","26.049","0.003","90","","111.875","0.002","90","","5903.4","1.1","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C54 H95 Fe N10 O6 -","- C54 H83 Fe N10 O6 -","- C216 H332 Fe4 N40 O24 -","4","2","","Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe","Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state","Chemical Science","2013","4","6","2463","","10.1039/c3sc22069a","","","0.71073","MoKα","","0.1395","0.0846","","","0.2127","0.2525","","","","","","1.028","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514651","21.346","0.005","12.362","0.005","12.855","0.004","90","","120.033","0.013","90","","2936.7","1.7","120","2","120","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C29 H27 B2 Co F8 N5 O -","- C29 H27 B2 Co F8 N5 O -","- C116 H108 B8 Co4 F32 N20 O4 -","4","0.5","","Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe","Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state","Chemical Science","2013","4","6","2463","","10.1039/c3sc22069a","","","0.71073","MoKα","","0.0358","0.0314","","","0.0821","0.0842","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514652","10.9398","0.0012","22.107","0.003","16.8809","0.0019","90","","92.003","0.006","90","","4080.1","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H15 F0 Fe N8 O -","- C22 H13 Fe N8 O -","- C176 H104 Fe8 N64 O8 -","8","2","","Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe","Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state","Chemical Science","2013","4","6","2463","","10.1039/c3sc22069a","","","0.71073","MoKα","","0.0912","0.0513","","","0.1327","0.1563","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514653","13.5995","0.001","14.2091","0.001","24.965","0.0019","90","","103.148","0.003","90","","4697.7","0.6","90","2","90","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C107 H92 Co2 Fe2 N26 O5 -","- C107 H80 Co2 Fe2 N26 O5 -","- C214 H160 Co4 Fe4 N52 O10 -","2","0.5","","Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe","Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state","Chemical Science","2013","4","6","2463","","10.1039/c3sc22069a","","","0.71073","MoKα","","0.0565","0.05","","","0.1331","0.1364","","","","","","1.125","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514654","13.6545","0.0015","14.348","0.0017","25.328","0.003","90","","102.313","0.005","90","","4848","1","370","2","370","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C107 H92 Co2 Fe2 N26 O5 -","- C107 H72 Co2 Fe2 N26 O5 -","- C214 H144 Co4 Fe4 N52 O10 -","2","0.5","","Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe","Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state","Chemical Science","2013","4","6","2463","","10.1039/c3sc22069a","","","0.71073","MoKα","","0.0658","0.0511","","","0.1266","0.1356","","","","","","1.063","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514655","9.9184","0.0002","20.5507","0.0004","17.2472","0.0004","90","","101.677","0.002","90","","3442.74","0.13","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H17 B F15 P -","- C39 H17 B F15 P -","- C156 H68 B4 F60 P4 -","4","1","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","0.71073","MoKα","","0.0506","0.0422","","","0.0996","0.1068","","","","","","1.07","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514656","8.3314","0.0003","23.9142","0.0009","14.7962","0.0009","90","","90.618","0.004","90","","2947.8","0.2","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C34 H20 B F10 P -","- C34 H20 B F10 P -","- C136 H80 B4 F40 P4 -","4","1","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","1.54178","CuKα","","0.0695","0.0505","","","0.1212","0.1368","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514657","13.8351","0.0008","11.5678","0.0008","30.569","0.003","90","","101.896","0.007","90","","4787.2","0.6","223","2","223","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C44 H26 B F15 N P -","- C44 H26 B F15 N P -","- C176 H104 B4 F60 N4 P4 -","4","1","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","1.54178","CuKα","","0.0858","0.0702","","","0.1936","0.2077","","","","","","1.077","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514658","10.1806","0.0005","10.4896","0.0003","17.7612","0.0008","94.693","0.003","95.33","0.005","112.36","0.003","1732.34","0.13","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C39 H29 B F10 N P -","- C39 H29 B F10 N P -","- C78 H58 B2 F20 N2 P2 -","2","1","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","1.54178","CuKα","","0.0454","0.0416","","","0.105","0.1085","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514659","17.6472","0.0007","14.6343","0.0004","18.4267","0.0007","90","","103.288","0.002","90","","4631.4","0.3","223","2","223","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C46 H30 B Cl4 F15 N P -","- C46 H30 B Cl4 F15 N P -","- C184 H120 B4 Cl16 F60 N4 P4 -","4","1","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","1.54178","CuKα","","0.113","0.0898","","","0.2467","0.2724","","","","","","1.03","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514660","39.1199","0.0004","16.3061","0.0002","23.4811","0.0004","90","","97.421","0.001","90","","14853","0.3","223","2","223","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C39.5 H30 B Cl F10 N P -","- C39.5 H30 B Cl F10 N P -","- C632 H480 B16 Cl16 F160 N16 P16 -","16","2","","Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard","Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs","Chemical Science","2013","4","6","2657","","10.1039/c3sc00082f","","","1.54178","CuKα","","0.0592","0.0531","","","0.1445","0.1498","","","","","","1.05","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514661","11.8916","0.0003","15.4391","0.0004","17.7101","0.0005","90","","90","","90","","3251.5","0.15","103","2","103","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C34 H30 Br3 N O4 S -","- C34 H30 Br3 N O4 S -","- C136 H120 Br12 N4 O16 S4 -","4","1","","Chen, Xingkuan; Fang, Xinqiang; Chi, Yonggui Robin","cis-Enals in N-heterocyclic carbene-catalyzed reactions: distinct stereoselectivity and reactivity","Chemical Science","2013","4","6","2613","","10.1039/c3sc50666e","","","0.71073","MoKα","","0.0997","0.0493","","","0.103","0.1378","","","","","","1.055","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514662","8.5561","0.0012","28.71","0.004","29.726","0.004","90","","90","","90","","7302.1","1.7","173.2","","173.2","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C32 H37 Cl6 Ir N2 O3 -","- C32 H37 Cl6 Ir N2 O3 -","- C256 H296 Cl48 Ir8 N16 O24 -","8","2","","Owens, Clayton P.; Varela-Álvarez, Adrián; Boyarskikh, Vyacheslav; Musaev, Djamaladdin G.; Davies, Huw M. L.; Blakey, Simon B.","Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C‒H functionalization","Chemical Science","2013","4","6","2590","","10.1039/c3sc50886b","","","0.71073","MoKα","","0.0558","0.0465","","","0.1062","0.1102","","","","","","1.05","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514663","6.6609","0.0002","9.7886","0.0005","18.8033","0.0008","90","","106.893","0.003","90","","1173.09","0.09","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H10 F2 O -","- C15 H10 F2 O -","- C60 H40 F8 O4 -","4","1","","Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard","Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system","Chemical Science","2013","4","6","2418","","10.1039/c3sc50725d","","","0.71073","MoKα","","0.0536","0.0389","","","0.0976","0.107","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514664","5.8262","0.0002","21.4617","0.0013","9.2279","0.0004","90","","95.017","0.003","90","","1149.44","0.09","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 O -","- C15 H12 O -","- C60 H48 O4 -","4","1","","Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard","Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system","Chemical Science","2013","4","6","2418","","10.1039/c3sc50725d","","","0.71073","MoKα","","0.0703","0.0417","","","0.0969","0.1105","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514665","14.0847","0.0011","15.7003","0.0012","25.3994","0.0019","90","","91.481","0.002","90","","5614.8","0.7","110","2","110","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C55 H54 F6 N O10 P -","- C55 H54 F6 N O10 P -","- C220 H216 F24 N4 O40 P4 -","4","1","","Suresh, Moorthy; Mandal, Amal Kumar; Suresh, E.; Das, Amitava","First demonstration of two-step FRET in a synthetic supramolecular assembly","Chemical Science","2013","4","6","2380","","10.1039/c3sc50282a","","","0.71073","MoKα","","0.1771","0.1183","","","0.293","0.3256","","","","","","1.059","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514666","23.095","0.01","4.8656","0.0017","18.761","0.008","90","","122.671","0.005","90","","1774.6","1.2","103","2","103","2","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 -","- C28 H18 -","- C112 H72 -","4","0.5","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.079","0.0645","","","0.1576","0.169","","","","","","1.124","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514667","8.283","0.009","12.769","0.018","13.17","0.02","80.39","0.09","77.65","0.11","71.77","0.1","1285","3","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H14 F12 -","- C32 H14 F12 -","- C64 H28 F24 -","2","1","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.176","0.1086","","","0.2672","0.3426","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514668","14.463","0.008","15.645","0.009","17.602","0.01","107.771","0.01","98.2863","0.0012","105.005","0.01","3554","3","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H25 O4 -","- C32 H25 O4 -","- C192 H150 O24 -","6","3","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.1944","0.1158","","","0.2795","0.3452","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514669","11.38","0.003","8.787","0.002","15.36","0.005","90","","111.613","0.003","90","","1428","0.7","103","2","103","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C36 H34 O8 -","- C36 H34 O8 -","- C72 H68 O16 -","2","0.5","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.1671","0.1478","","","0.4388","0.4444","","","","","","1.159","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514670","17.55","0.005","7.302","0.0018","18.848","0.005","90","","94.759","0.005","90","","2407","1.1","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H20 F6 O2 -","- C32 H20 F6 O2 -","- C128 H80 F24 O8 -","4","1","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.1171","0.0671","","","0.1506","0.1803","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514671","10.094","0.006","12.055","0.007","19.805","0.011","81.395","0.02","80.7","0.02","89.36","0.02","2351","2","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H24 O2 -","- C32 H24 O2 -","- C128 H96 O8 -","4","2","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.2815","0.1334","","","0.302","0.4027","","","","","","1.021","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514672","11.675","0.003","5.0054","0.0008","14.303","0.003","90","","98.451","0.012","90","","826.8","0.3","103","2","103","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C22 H18 O4 -","- C22 H18 O4 -","- C44 H36 O8 -","2","0.5","","Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro","C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil","Chemical Science","2013","4","6","2369","","10.1039/c3sc50585e","","","0.7107","MoKα","","0.0751","0.0628","","","0.1517","0.1671","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514673","10.4133","0.0003","12.3601","0.0004","16.6001","0.0006","111.7","0.002","102.333","0.002","93.499","0.002","1916.15","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H15 F3 O3 -","- C12 H15 F3 O3 -","- C72 H90 F18 O18 -","6","3","","Lu, Deng-Fu; Zhu, Cheng-Liang; Xu, Hao","Copper(i)-catalyzed diastereoselective hydroxytrifluoromethylation of dienes accelerated by phosphine ligands","Chemical Science","2013","4","6","2478","","10.1039/c3sc50582k","","","1.54178","CuKα","","0.1287","0.1206","","","0.4204","0.4381","","","","","","2.099","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514674","6.7008","0.0002","14.8959","0.0006","16.9986","0.0006","90","","93.806","0.003","90","","1692.96","0.1","292.05","0.1","292.05","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H20 F N O S -","- C20 H20 F N O S -","- C80 H80 F4 N4 O4 S4 -","4","1","","Zhang, Gen; Ma, Yunxia; Wang, Shoulei; Kong, Weidong; Wang, Rui","Chiral organic contact ion pairs in metal-free catalytic enantioselective oxidative cross-dehydrogenative coupling of tertiary amines to ketones","Chemical Science","2013","4","6","2645","","10.1039/c3sc50604e","","","0.7107","MoKα","","0.0842","0.054","","","0.1522","0.1823","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514675","8.3008","0.0006","10.0109","0.0008","10.1613","0.0006","76.211","0.006","79.041","0.006","87.821","0.006","805.07","0.1","293","2","293.15","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H13 N3 S -","- C20 H13 N3 S -","- C40 H26 N6 S2 -","2","1","","Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo","Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C‒H/C‒H cross-coupling of indoles/pyrroles with heteroarenes","Chemical Science","2013","4","5","1964","","10.1039/c3sc22241a","","","0.7107","MoKα","","0.0814","0.0495","","","0.1013","0.1215","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514676","22.2937","0.0004","22.2937","0.0004","8.766","0.0002","90","","90","","90","","4356.78","0.15","293","2","293.15","","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C22 H23 Cl N3 Rh -","- C22 H23 Cl N3 Rh -","- C176 H184 Cl8 N24 Rh8 -","8","1","","Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo","Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C‒H/C‒H cross-coupling of indoles/pyrroles with heteroarenes","Chemical Science","2013","4","5","1964","","10.1039/c3sc22241a","","","0.7107","MoKα","","0.0396","0.0319","","","0.0748","0.0788","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514677","11.3782","0.0002","12.8716","0.0002","13.5328","0.0003","103.493","0.0016","91.2746","0.0016","90.1766","0.0016","1926.7","0.06","180","2","180","","","","","","","","","6","P 1","P 1","1","","","","- C40 H54 I N3 O Pd -","- C40 H54 I N3 O Pd -","- C80 H108 I2 N6 O2 Pd2 -","2","2","","Larionov, Evgeny; Nakanishi, Masafumi; Katayev, Dmitry; Besnard, Céline; Kündig, E. Peter","Scope and mechanism of asymmetric C(sp3)‒H/C(Ar)‒X coupling reactions: computational and experimental study","Chemical Science","2013","4","5","1995","","10.1039/c3sc00098b","","","0.7107","MoKα","","0.0295","0.0265","","","0.0596","0.0618","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514682","11.741","0.003","12.62","0.003","15.891","0.004","90","","90","","90","","2354.6","1","93","","93","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C28 H27 Cl N2 O S -","- C28 H27 Cl N2 O S -","- C112 H108 Cl4 N8 O4 S4 -","4","1","","Robinson, Emily R. T.; Fallan, Charlene; Simal, Carmen; Slawin, Alexandra M. Z.; Smith, Andrew D.","Anhydrides as α,β-unsaturated acyl ammonium precursors: isothiourea-promoted catalytic asymmetric annulation processes","Chemical Science","2013","4","5","2193","","10.1039/c3sc50199j","","","0.71075","MoKα","","","0.0499","","","","0.1148","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514687","10.3948","0.0005","12.9525","0.0006","25.0752","0.0013","90","","92.424","0.003","90","","3373.1","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H48 Cl N3 O2 -","- C35 H48 Cl N3 O2 -","- C140 H192 Cl4 N12 O8 -","4","1","","Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E.","Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene","Chemical Science","2013","4","5","2117","","10.1039/c3sc22171g","","","0.71073","MoKα","","0.0844","0.0545","","","0.0731","0.0742","","","","","","2.4","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1514688","8.9329","0.0003","15.3817","0.0005","16.3064","0.0006","79.606","0.002","81.358","0.002","75.254","0.002","2118.34","0.13","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C39 H53 B2 F8 N3 O3 -","- C39 H53 B2 F8 N3 O3 -","- C78 H106 B4 F16 N6 O6 -","2","1","","Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E.","Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene","Chemical Science","2013","4","5","2117","","10.1039/c3sc22171g","","","0.71073","MoKα","","0.1344","0.084","","","0.1135","0.1147","","","","","","4.929","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1514689","12.2674","0.0012","13.4426","0.0014","19.906","0.002","83.633","0.009","76.942","0.009","65.569","0.01","2910.8","0.6","293","","293","","","","","","","","","3","P -1","-P 1","2","","","","- C79 H48 Cl5 -","- C79 Cl5 -","- C158 Cl10 -","2","1","","Xiao, Shengxiong; Kang, Seok Ju; Wu, Ying; Ahn, Seokhoon; Kim, Jong Bok; Loo, Yueh-Lin; Siegrist, Theo; Steigerwald, Michael L.; Li, Hexing; Nuckolls, Colin","Supersized contorted aromatics","Chemical Science","2013","4","5","2018","","10.1039/c3sc50374g","","","0.71073","MoKα","","0.2278","0.0927","","0.3041","0.2025","0.3041","","","","","","1.8274","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514690","8.796","0.001","8.8679","0.0007","10.3885","0.0009","75.311","0.007","80.306","0.009","71.263","0.01","738.95","0.13","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H23 N O2 -","- C16 H23 N O2 -","- C32 H46 N2 O4 -","2","1","","Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier","Ligand-controlled β-selective C(sp3)‒H arylation of N-Boc-piperidines","Chemical Science","2013","4","5","2241","","10.1039/c3sc50428j","","","1.5418","CuKα","","0.0742","0.0704","","0.1963","0.1905","0.1963","","","","","","0.9627","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514691","9.7796","0.0003","10.0791","0.0003","21.9689","0.0005","90","","96.101","0.002","90","","2153.2","0.1","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 F3 N O2 -","- C24 H28 F3 N O2 -","- C96 H112 F12 N4 O8 -","4","1","","Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier","Ligand-controlled β-selective C(sp3)‒H arylation of N-Boc-piperidines","Chemical Science","2013","4","5","2241","","10.1039/c3sc50428j","","","1.5418","CuKα","","0.0424","0.0406","","0.0813","0.0796","0.0813","","","","","","1.0227","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514692","10.7367","0.0008","11.183","0.0005","16.106","0.0007","76.241","0.004","75.622","0.005","77.643","0.005","1794.66","0.18","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H29 N O2 -","- C20 H29 N O2 -","- C80 H116 N4 O8 -","4","2","","Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier","Ligand-controlled β-selective C(sp3)‒H arylation of N-Boc-piperidines","Chemical Science","2013","4","5","2241","","10.1039/c3sc50428j","","","1.5418","CuKα","","0.0528","0.0434","","0.1159","0.1072","0.1159","","","","","","1.0246","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514693","8.953","0.002","9.856","0.002","14.208","0.003","89.921","0.017","72.269","0.017","70.983","0.017","1122.3","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","tert-Butyl-2-(4-bromophenyl)-2-cyano-2-(3-oxocyclohexyl)acetate","","- C21 H27 Br N O3.5 -","- C21 H27 Br N O3.5 -","- C42 H54 Br2 N2 O7 -","2","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.1601","0.08","","","0.1409","0.1622","","","","","","1.044","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514694","28.468","0.005","6.5087","0.0019","10.903","0.002","90","","101.161","0.017","90","","1982","0.8","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(R)-tert-Butyl-2-(4-bromophenyl)-2-cyano-2-((R)-2-oxooxepan-4-yl)acetate","","- C19 H22 Br N O4 -","- C19 H22 Br N O4 -","- C76 H88 Br4 N4 O16 -","4","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.0986","0.0667","","","0.1444","0.1602","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514695","16.349","0.003","11.424","0.003","20.499","0.005","90","","90","","90","","3828.6","1.5","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","tert-Butyl-2-cyano-2-(3-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetate","","- C20 H27 N O4 -","- C20 H27 N O4 -","- C160 H216 N8 O32 -","8","2","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.16","0.0787","","","0.1325","0.1553","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514696","13.807","0.003","9.648","0.002","15.895","0.003","90","","95.425","0.016","90","","2107.9","0.7","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tert-Butyl-2-(4-chlorophenyl)-2-cyano-2-(6,6-dimethyl-2-oxooxepan-4-yl)acetate","","- C21 H26 Cl N O4 -","- C21 H26 Cl N O4 -","- C84 H104 Cl4 N4 O16 -","4","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.1831","0.0912","","","0.1749","0.198","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514697","12.2391","0.0011","13.5132","0.0011","12.6257","0.0011","90","","118.77","0.004","90","","1830.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tert-Butyl-2-(4-chlorophenyl)-2-cyano-2-(3-oxocyclohexyl)acetate","","- C19 H22 Cl N O3 -","- C19 H22 Cl N O3 -","- C76 H88 Cl4 N4 O12 -","4","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.0485","0.0383","","","0.0955","0.0989","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514698","19.981","0.002","10.4357","0.0012","20.133","0.002","90","","104.963","0.007","90","","4055.7","0.7","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tert-Butyl-2-(4-bromophenyl)-2-cyano-2-(3,3-dimethyl-5-oxocyclo-hexyl)acetate","","- C21 H26 Br N O3 -","- C21 H26 Br N O3 -","- C168 H208 Br8 N8 O24 -","8","2","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","0.71073","MoKα","","0.1147","0.0622","","","0.124","0.1349","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514699","9.0052","0.0005","19.3148","0.0011","11.0511","0.0007","90","","110.477","0.002","90","","1800.7","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","tert-Butyl-2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate","","- C19 H25 N O3 -","- C19 H25 N O3 -","- C76 H100 N4 O12 -","4","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","1.54178","CuKα","","0.0379","0.0365","","","0.0877","0.0889","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514700","8.2536","0.0003","12.3017","0.0005","17.9593","0.0007","90","","90","","90","","1823.47","0.12","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(S)-tert-Butyl-2-cyano-2-((1R,3S)-3-hydroxycyclohexyl)-2-phenylacetate","","- C19 H25 N O3 -","- C19 H25 N O3 -","- C76 H100 N4 O12 -","4","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","1.54178","CuKα","","0.0343","0.025","","","0.0637","0.064","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514701","9.4884","0.0004","7.3139","0.0003","12.2804","0.0006","90","","105.801","0.002","90","","820.02","0.06","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-5-((1R,3S)-3-Methoxycyclohexyl)-5-phenylimidazolidine-2,4-dione","","- C16 H20 N2 O3.33 -","- C16 H20 N2 O3.33 -","- C32 H40 N4 O6.66 -","2","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","1.54178","CuKα","","0.0275","0.0269","","","0.0688","0.0694","","","","","","1.068","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514702","10.7474","0.0007","7.1883","0.0005","12.3435","0.0008","90","","112.278","0.002","90","","882.42","0.1","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","compound (S,R,S)-7","","- C19 H27 N O4 -","- C19 H27 N O4 -","- C38 H54 N2 O8 -","2","1","","Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René","Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts","Chemical Science","2013","4","5","2218","","10.1039/c3sc50419k","","","1.54178","CuKα","","0.0251","0.025","","","0.0662","0.0664","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514703","29.7078","0.0006","13.6826","0.0004","21.4688","0.0006","90","","114.327","0.0015","90","","7951.8","0.4","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C42 H34 B F15 O2 Sc -","- C42 H34 B F15 O2 Sc -","- C336 H272 B8 F120 O16 Sc8 -","8","1","","Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile","Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide","Chemical Science","2013","4","5","2152","","10.1039/c3sc50145k","","","0.71073","MoKα","","0.0888","0.0612","","","0.1181","0.1349","","","","","","1.108","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514704","13.9542","0.0003","16.0174","0.0005","17.9508","0.0005","90","","97.5764","0.0015","90","","3977.16","0.19","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C42 H36 B F15 Sc -","- C42 H36 B F15 Sc -","- C168 H144 B4 F60 Sc4 -","4","1","","Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile","Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide","Chemical Science","2013","4","5","2152","","10.1039/c3sc50145k","","","0.71073","MoKα","","0.1042","0.0692","","","0.1271","0.1446","","","","","","1.141","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514705","6.229","0.003","11.758","0.007","12.009","0.007","88.61","0.04","77.64","0.06","83.8","0.04","854.1","0.8","173","","173","","","","","","","","","4","P -1","-P 1","2","","","","- C19 H21 N O3 -","- C19 H21 N O3 -","- C38 H42 N2 O6 -","2","1","","McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.","Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors","Chemical Science","2013","4","5","2028","","10.1039/c3sc50500f","","","1.54187","CuKα","","","0.0752","","","","0.2094","","","","","","0.899","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514706","14.6982","0.0017","4.5311","0.0005","19.448","0.003","90","","97.309","0.004","90","","1284.7","0.3","173","","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 F N O3 -","- C15 H12 F N O3 -","- C60 H48 F4 N4 O12 -","4","1","","McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.","Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors","Chemical Science","2013","4","5","2028","","10.1039/c3sc50500f","","","1.54187","CuKα","","","0.1206","","","","0.3223","","","","","","0.924","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514707","5.707","0.007","7.877","0.011","18.99","0.03","98.61","0.06","91.4","0.08","91.03","0.03","844","2","173","","173","","","","","","","","","5","P -1","-P 1","2","","","","- C17 H17 N O6 S -","- C17 H17 N O6 S -","- C34 H34 N2 O12 S2 -","2","1","","McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.","Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors","Chemical Science","2013","4","5","2028","","10.1039/c3sc50500f","","","1.54187","CuKα","","","0.1261","","","","0.4028","","","","","","1.233","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514708","7.89","0.03","5.6","0.02","16.51","0.06","90","","102.65","0.07","90","","712","5","173","","173","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C15 H8 F5 N O3 -","- C15 H8 F5 N O3 -","- C30 H16 F10 N2 O6 -","2","1","","McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.","Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors","Chemical Science","2013","4","5","2028","","10.1039/c3sc50500f","","","1.54187","CuKα","","","0.1561","","","","0.43","","","","","","1.078","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514709","12.6203","0.0002","13.1151","0.0002","13.4075","0.0002","81.395","0.001","89.382","0.001","84.039","0.001","2182.29","0.06","150","2","150","2","","","","","","","synthesis as described","6","P -1","-P 1","2","Chisholm 1904","","","- C92 H96 Mo2 N4 O10 S2 -","- C92 H96 Mo2 N4 O10 S2 -","- C92 H96 Mo2 N4 O10 S2 -","1","0.5","","Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F.","MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states","Chemical Science","2013","4","5","2105","","10.1039/c3sc50322d","","x-ray","0.71073","MoKα","","0.0467","0.0347","","","0.085","0.0924","","","","","","1.079","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514710","12.843","0.003","16.816","0.003","21.696","0.004","74.31","0.03","76.48","0.03","72.72","0.03","4247","1.7","150","2","150","2","","","","","","","synthesis as described","5","P -1","-P 1","2","Chisholm 1892","","","- C88 H100 Mo2 N4 O11 -","- C88 H100 Mo2 N4 O11 -","- C176 H200 Mo4 N8 O22 -","2","1","","Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F.","MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states","Chemical Science","2013","4","5","2105","","10.1039/c3sc50322d","","x-ray","0.71073","MoKα","","0.0998","0.059","","","0.1544","0.1682","","","","","","1.08","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1514711","12.1824","0.0008","7.56","0.0004","12.3739","0.0006","90","","106.815","0.006","90","","1090.9","0.11","293","2","293.15","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C14 H12 N2 -","- C14 H12 N2 -","- C56 H48 N8 -","4","2","","Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong","Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes","Chemical Science","2013","4","5","2163","","10.1039/c3sc50348h","","","0.7107","MoKα","","0.061","0.0444","","","0.1024","0.1145","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514712","10.8034","0.0005","6.9959","0.0003","19.4702","0.0011","90","","102.269","0.005","90","","1437.94","0.12","293","2","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H17 N5 O2 -","- C15 H17 N5 O2 -","- C60 H68 N20 O8 -","4","1","","Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong","Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes","Chemical Science","2013","4","5","2163","","10.1039/c3sc50348h","","","0.7107","MoKα","","0.0827","0.0546","","","0.1281","0.1519","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514713","23.0013","0.0019","5.0777","0.0003","11.154","0.0009","90","","90","","90","","1302.72","0.17","293","2","293.15","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C16 H11 N O S -","- C16 H11 N O S -","- C64 H44 N4 O4 S4 -","4","1","","Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong","Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes","Chemical Science","2013","4","5","2163","","10.1039/c3sc50348h","","","0.7107","MoKα","","0.0608","0.0419","","","0.0912","0.1053","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514714","6.7553","0.0003","9.2885","0.0005","14.5501","0.0006","90","","95.168","0.004","90","","909.26","0.07","293","2","293.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H5 F N2 S -","- C10 H5 F N2 S -","- C40 H20 F4 N8 S4 -","4","1","","Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong","Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes","Chemical Science","2013","4","5","2163","","10.1039/c3sc50348h","","","0.7107","MoKα","","0.0571","0.0394","","","0.0901","0.1007","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514715","6.0479","0.0004","8.1021","0.0005","14.5564","0.001","81.543","0.006","83.748","0.005","72.375","0.006","670.83","0.08","293","2","293.15","","","","","","","","","5","P 1","P 1","1","","","","- C16 H12 N O2 S -","- C16 H12 N O2 S -","- C32 H24 N2 O4 S2 -","2","2","","Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong","Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes","Chemical Science","2013","4","5","2163","","10.1039/c3sc50348h","","","0.7107","MoKα","","0.1016","0.0796","","","0.2035","0.2322","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514716","6.2339","0.0001","8.9683","0.0002","14.0067","0.0003","81.624","0.002","89.228","0.002","75.671","0.001","750.42","0.03","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H13 F3 N2 O4 S -","- C13 H13 F3 N2 O4 S -","- C26 H26 F6 N4 O8 S2 -","2","1","","Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido","N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents","Chemical Science","2013","4","5","2177","","10.1039/c3sc00099k","","","1.54178","CuKα","","0.0479","0.0455","","","0.1179","0.1203","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514717","9.6013","0.0001","7.0186","0.0001","25.4572","0.0004","90","","92.806","0.001","90","","1713.44","0.04","223","2","223","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H17 F3 N2 O4 S -","- C15 H17 F3 N2 O4 S -","- C60 H68 F12 N8 O16 S4 -","4","1","","Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido","N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents","Chemical Science","2013","4","5","2177","","10.1039/c3sc00099k","","","1.54178","CuKα","","0.0555","0.0502","","","0.1346","0.1395","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514718","10.1814","0.0002","20.4882","0.0004","16.7346","0.0003","90","","103.158","0.0011","90","","3399.16","0.11","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C37 H49.95 Ga Mn N2 O2 -","- C37 H49.95 Ga Mn N2 O2 -","- C148 H199.8 Ga4 Mn4 N8 O8 -","4","1","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","0.71073","MoKα","","0.1473","0.0732","","0.2096","0.1459","0.2096","","","","","","1.0437","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514719","9.083","0.0001","9.083","0.0001","41.8928","0.0005","90","","90","","90","","3456.19","0.07","150","","150","","","","","","","","","6","P 43 21 2","P 4nw 2abw","96","","","","- C34 H41 Ga Mo N2 O5 -","- C34 H41 Ga Mo N2 O5 -","- C136 H164 Ga4 Mo4 N8 O20 -","4","0.5","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","0.71073","MoKα","","0.0659","0.0543","","0.1298","0.117","0.1298","","","","","","0.8947","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514720","9.15777","0.0001","35.5896","0.0006","21.105","0.0003","90","","90","","90","","6878.57","0.17","150","","150","","","","","","","","","6","P b n m","-P 2c 2ab","62","","","","- C34 H41 Ga N2 O5 W -","- C34 H41 Ga N2 O5 W -","- C272 H328 Ga8 N16 O40 W8 -","8","1","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","1.54184","CuKα","","0.062","0.0588","","0.1196","0.119","0.1196","","","","","","0.8871","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514721","8.8239","0.0002","19.5134","0.0004","21.404","0.0004","90.0148","0.0016","89.9906","0.0018","90.0029","0.0019","3685.43","0.13","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H41 Co2 Ga N2 O7 -","- C36 H41 Co2 Ga N2 O7 -","- C144 H164 Co8 Ga4 N8 O28 -","4","2","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","1.54184","CuKα","","0.034","0.0286","","0.0745","0.0648","0.0744","","","","","","0.9226","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514722","8.86","0.0001","21.5544","0.0002","9.0818","0.0001","90","","108.601","0.0004","90","","1643.77","0.03","150","","150","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C33 H42 Ga Mn N2 O4 -","- C33 H42 Ga Mn N2 O4 -","- C66 H84 Ga2 Mn2 N4 O8 -","2","0.5","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","0.71073","MoKα","","0.0435","0.0293","","0.0787","0.0653","0.0787","","","","","","0.9152","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514723","21.4272","0.0001","16.8902","0.0001","21.5723","0.0002","90","","108.729","0.0004","90","","7393.79","0.09","150","","150","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C33 H41 Cl Co Ga N2 O4 -","- C33 H41 Cl Co Ga N2 O4 -","- C264 H328 Cl8 Co8 Ga8 N16 O32 -","8","1","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","0.71073","MoKα","","0.048","0.0333","","0.0992","0.0816","0.0992","","","","","","0.9727","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514724","8.8327","0.0001","18.3781","0.0002","20.6752","0.0002","90.0077","0.0007","90.0065","0.0007","85.7423","0.0005","3346.91","0.06","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C37 H48 Ga Mn N2 O2 -","- C37 H48 Ga Mn N2 O2 -","- C148 H192 Ga4 Mn4 N8 O8 -","4","2","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","0.71073","MoKα","","0.056","0.0355","","0.0919","0.0749","0.0919","","","","","","0.9366","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514725","12.5663","0.0002","13.2686","0.0003","20.7262","0.0004","78.4857","0.0019","83.9447","0.0017","83.4912","0.0018","3352.25","0.12","150","","150","","","","","","","","","8","P -1","-P 1","2","","","","- C65 H53 B Co F24 Ga N2 O4 -","- C65 H53 B Co F24 Ga N2 O4 -","- C130 H106 B2 Co2 F48 Ga2 N4 O8 -","2","1","","Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon","Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}","Chemical Science","2013","4","11","4245","","10.1039/c3sc52133h","","","1.5418","CuKα","","0.0521","0.0489","","0.1228","0.1201","0.1228","","","","","","0.9839","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514726","10.8453","0.0014","12.173","0.0015","12.2364","0.0015","109.364","0.002","106.53","0.003","98.626","0.002","1406.8","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","2-mercapto-1,3-di(ethoxycarbonyl)azulene","","","- C16 H16 O4 S -","- C16 H16 O4 S -","- C64 H64 O16 S4 -","4","2","","Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.","The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus","Chemical Science","2013","4","11","4267","","10.1039/c3sc51773j","","","0.71073","MoKα","","0.0811","0.0516","","","0.1235","0.1346","","","","","","0.96","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514727","3.9099","0.0011","13.413","0.004","14.207","0.004","82.606","0.005","86.888","0.006","82.453","0.006","731.9","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","2,6-dichloro-1,3-diethoxycarbonylazulene","","","- C16 H14 Cl2 O4 -","- C16 H14 Cl2 O4 -","- C32 H28 Cl4 O8 -","2","1","","Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.","The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus","Chemical Science","2013","4","11","4267","","10.1039/c3sc51773j","","","0.71073","MoKα","","0.0933","0.07","","","0.1702","0.1876","","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514728","23.574","0.002","11.1504","0.001","23.342","0.002","90","","90","","90","","6135.7","0.9","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","[PPh3Au](1,3-diethoxycarbonyl-2-mercapto-6-azulenethiolate)","","","- C34 H30 Au O4 P S2 -","- C34 H30 Au O4 P S2 -","- C272 H240 Au8 O32 P8 S16 -","8","2","","Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.","The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus","Chemical Science","2013","4","11","4267","","10.1039/c3sc51773j","","","0.71073","MoKα","","0.0342","0.0294","","","0.0698","0.0721","","","","","","0.998","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1514729","9.6661","0.0003","13.0872","0.0004","15.6977","0.0005","111.029","0.001","90.575","0.001","108.683","0.001","1738.24","0.1","100","2","100.02","","","","","","","","","6","P -1","-P 1","2","","","","- C15.5 H15 Cl3 N2 Pt S -","- C15.5 H15 Cl3 N2 Pt S -","- C62 H60 Cl12 N8 Pt4 S4 -","4","2","","Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.","Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands","Chemical Science","2013","4","11","4193","","10.1039/c3sc51557e","","","1.54178","CuKα","","0.0384","0.0377","","","0.0966","0.0971","","","","","","1.166","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1514730","9.4153","0.0005","12.0408","0.0007","16.6958","0.001","102.425","0.003","100.136","0.003","104.304","0.002","1737.82","0.18","100","2","99.99","","","","","","","","","9","P -1","-P 1","2","","","","- C35 H33 B Cl F4 N2 P Pt S2 -","- C35 H33 B Cl F4 N2 P Pt S2 -","- C70 H66 B2 Cl2 F8 N4 P2 Pt2 S4 -","2","1","","Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.","Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands","Chemical Science","2013","4","11","4193","","10.1039/c3sc51557e","","","0.71073","MoKα","","0.0313","0.0243","","","0.051","0.0546","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514731","10.295","0.0003","9.8283","0.0003","34.0318","0.0011","90","","94.67","0.001","90","","3431.99","0.18","100","2","99.95","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C35 H33 B2 F8 N2 P Pt S2 -","- C35 H33 B2 F8 N2 P Pt S2 -","- C140 H132 B8 F32 N8 P4 Pt4 S8 -","4","1","","Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.","Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands","Chemical Science","2013","4","11","4193","","10.1039/c3sc51557e","","","0.71073","MoKα","","0.0398","0.038","","","0.0823","0.0829","","","","","","1.285","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514732","15.1354","0.0004","9.24","0.0003","20.128","0.0006","90","","101.781","0.002","90","","2755.63","0.14","150","2","150","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C30 H42 N2 Si -","- C30 H42 N2 Si -","- C120 H168 N8 Si4 -","4","1","","Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.","Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis","Chemical Science","2013","4","11","4212","","10.1039/c3sc51797g","","","0.71073","MoKα","","0.0757","0.0578","","","0.1372","0.1484","","","","","","1.105","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514733","11.294","0.0004","12.168","0.0004","13.604","0.0004","96.759","0.002","90.61","0.002","90.961","0.002","1856.13","0.11","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H58 Mg N2 O2 Si -","- C38 H58 Mg N2 O2 Si -","- C76 H116 Mg2 N4 O4 Si2 -","2","1","","Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.","Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis","Chemical Science","2013","4","11","4212","","10.1039/c3sc51797g","","","0.71073","MoKα","","0.0989","0.0612","","","0.1597","0.1843","","","","","","1.054","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514734","10.031","0.0001","30.017","0.0005","16.556","0.0003","90","","104.903","0.001","90","","4817.34","0.13","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C44 H68 Mg N2 O3.5 Si -","- C42.05 H64 Mg N2 O3 Si -","- C168.2 H256 Mg4 N8 O12 Si4 -","4","1","","Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.","Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis","Chemical Science","2013","4","11","4212","","10.1039/c3sc51797g","","","0.71073","MoKα","","0.1607","0.0815","","","0.2128","0.2434","","","","","","0.977","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514735","10.2642","0.0002","22.7621","0.0006","20.7835","0.0005","90","","98.249","0.002","90","","4805.5","0.2","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C49 H72 Ca N2 O3 Si -","- C49 H72 Ca N2 O3 Si -","- C196 H288 Ca4 N8 O12 Si4 -","4","1","","Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.","Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis","Chemical Science","2013","4","11","4212","","10.1039/c3sc51797g","","","0.71073","MoKα","","0.1379","0.0756","","","0.199","0.227","","","","","","1.078","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514736","10.37","0.0003","18.852","0.0008","12.632","0.0005","90","","113.607","0.002","90","","2262.83","0.15","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C46 H71 N2 O4 Si Sr -","- C46 H71 N2 O4 Si Sr -","- C92 H142 N4 O8 Si2 Sr2 -","2","1","","Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.","Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis","Chemical Science","2013","4","11","4212","","10.1039/c3sc51797g","","","0.71073","MoKα","","0.109","0.064","","","0.1119","0.1238","","","","","","1.033","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514737","27.371","0.002","7.0453","0.0006","18.8951","0.0014","90","","99.01","0.007","90","","3598.7","0.5","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H18 F3 N3 O3 -","- C20 H18 F3 N3 O3 -","- C160 H144 F24 N24 O24 -","8","1","","Lee, Min Hee; Yoon, Byungkwon; Kim, Jong Seung; Sessler, Jonathan L.","Naphthalimide trifluoroacetyl acetonate: a hydrazine-selective chemodosimetric sensor","Chemical Science","2013","4","11","4121","","10.1039/c3sc51813b","","","0.71073","MoKα","","0.1192","0.0421","","","0.0595","0.067","","","","","","0.967","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514738","11.948","0.0006","15.878","0.0008","24.9404","0.0011","90","","90","","90","","4731.5","0.4","123","2","123","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C47 H77 N2 Na O3 Zn -","- C47 H77 N2 Na O3 Zn -","- C188 H308 N8 Na4 O12 Zn4 -","4","1","","Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva","Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion","Chemical Science","2013","4","11","4259","","10.1039/c3sc52101j","","","0.71073","MoKα","","0.0928","0.0557","","","0.0895","0.101","","","","","","1.011","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514739","9.7795","0.0005","10.1033","0.0005","20.1669","0.0008","90.336","0.004","103.989","0.004","118.932","0.005","1674.4","0.17","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H54 N2 Zn -","- C35 H54 N2 Zn -","- C70 H108 N4 Zn2 -","2","1","","Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva","Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion","Chemical Science","2013","4","11","4259","","10.1039/c3sc52101j","","","1.5418","CuKα","","0.0425","0.0388","","","0.0963","0.0989","","","","","","1.094","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514740","12.5177","0.0002","33.2445","0.0006","18.2146","0.0003","90","","100.694","0.002","90","","7448.3","0.2","123","2","123","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C71 H127 N2 Na O7 Zn2 -","- C71 H127 N2 Na O7 Zn2 -","- C284 H508 N8 Na4 O28 Zn8 -","4","1","","Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva","Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion","Chemical Science","2013","4","11","4259","","10.1039/c3sc52101j","","","0.71073","MoKα","","0.0979","0.0781","","","0.1498","0.1585","","","","","","1.178","","","","has coordinates,has disorder","211196","2020-10-21","18:00:00",""
"1514741","21.8628","0.0013","22.1892","0.0011","31.9347","0.0014","90","","90","","90","","15492.1","1.4","123","2","123","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C39 H63 Li N2 Zn -","- C39 H63 Li N2 Zn -","- C624 H1008 Li16 N32 Zn16 -","16","2","","Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva","Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion","Chemical Science","2013","4","11","4259","","10.1039/c3sc52101j","","","0.71073","MoKα","","0.2203","0.0897","","","0.1845","0.2639","","","","","","0.915","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514742","9.2833","0.0003","14.4759","0.0003","16.9188","0.0004","68.109","0.002","81.38","0.002","86.27","0.002","2085.74","0.1","150","0.1","150","0.1","","","","","","","synthesis","6","P -1","-P 1","2","","","","- C45 H50 Au2 Cl N2 P -","- C45 H50 Au2 Cl N2 P -","- C90 H100 Au4 Cl2 N4 P2 -","2","1","","Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva","Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion","Chemical Science","2013","4","11","4259","","10.1039/c3sc52101j","","","1.5418","CuKα","","0.0382","0.0311","","","0.0764","0.0804","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514743","11.822","0.003","47.948","0.009","12.119","0.003","90","","104.545","0.006","90","","6649","3","93","2","93","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H12 Br F3 O2 -","- C18 H12 Br F3 O2 -","- C288 H192 Br16 F48 O32 -","16","8","","Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.","Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study","Chemical Science","2013","4","11","4146","","10.1039/c3sc51791h","","","0.71073","MoKα","","0.1084","0.0638","","","0.1433","0.1668","","","","","","0.971","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514744","6.039","0.005","27.449","0.018","11.299","0.008","90","","104.404","0.013","90","","1814","2","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H19 F3 O2 -","- C22 H19 F3 O2 -","- C88 H76 F12 O8 -","4","2","","Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.","Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study","Chemical Science","2013","4","11","4146","","10.1039/c3sc51791h","","","1.54178","CuKα","","0.1492","0.1131","","","0.2972","0.3357","","","","","","1.054","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514745","7.934","0.002","10.719","0.003","18.419","0.005","90","","90","","90","","1566.4","0.7","93","","93","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H20 N2 S -","- C19 H20 N2 S -","- C76 H80 N8 S4 -","4","1","","Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.","Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study","Chemical Science","2013","4","11","4146","","10.1039/c3sc51791h","","","0.71075","MoKα","","","0.0482","","","","0.1333","","","","","","0.661","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514746","19.358","0.01","9.419","0.005","8.186","0.004","90","","90.979","0.016","90","","1492.4","1.3","93","","93","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C18 H17 F3 O2 -","- C18 H17 F3 O2 -","- C72 H68 F12 O8 -","4","1","","Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.","Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study","Chemical Science","2013","4","11","4146","","10.1039/c3sc51791h","","","0.71075","MoKα","","","0.0584","","","","0.1899","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514747","8.3666","0.0009","10.8236","0.0011","17.2119","0.0018","84.42","0.006","79.713","0.005","75.288","0.006","1481.1","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","HP.BPE-m-dichlorobenzene","1-(2,4,6-Trihydroxyphenyl)heptan-1-one trans-1,2-bis(4-pyridyl)ethene 1,3-dichlorobenzene","","- C31 H32 Cl2 N2 O4 -","- C31 H32 Cl2 N2 O4 -","- C62 H64 Cl4 N4 O8 -","2","1","","Ghorai, Suman; Sumrak, Joseph C.; Hutchins, Kristin M.; Bučar, Dejan-Krešimir; Tivanski, Alexei V.; MacGillivray, Leonard R.","From co-crystals to functional thin films: photolithography using [2+2] photodimerization","Chemical Science","2013","4","11","4304","","10.1039/c3sc51073e","","","0.71073","MoKα","","0.1585","0.0857","","","0.2737","0.3185","","","","","","1.078","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514748","32.0273","0.0003","32.0273","0.0003","29.1427","0.0007","90","","90","","120","","25888.2","0.7","123","2","123","2","","","","","","","","6","P 6 2 2","P 6 2","177","","","","- C160 H178 Cd3 N14 O27 Ti4 -","- C159.99 H171.99 Cd3 N14.01 O27 Ti4 -","- C639.96 H687.96 Cd12 N56.04 O108 Ti16 -","4","0.333333","","Xuan, Weimin; Ye, Chengcheng; Zhang, Mengni; Chen, Zhijie; Cui, Yong","A chiral porous metallosalan-organic framework containing titanium-oxo clusters for enantioselective catalytic sulfoxidation","Chemical Science","2013","4","8","3154","","10.1039/c3sc50487e","","","1.54178","CuKα","","0.1267","0.0966","","","0.2253","0.2452","","","","","","1.155","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514749","9.4797","0.0006","45.49","0.003","21.7415","0.0013","90","","92.764","0.003","90","","9364.7","1","150","1","150","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 B2 O3 -","- C24 H16 B2 O3 -","- C480 H320 B40 O60 -","20","5","","Dimitrijević, Elena; Taylor, Mark S.","9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols","Chemical Science","2013","4","8","3298","","10.1039/c3sc51172c","","","1.54178","CuKα","","0.0721","0.0595","","","0.1509","0.1593","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514750","10.6981","0.0004","14.3379","0.0007","26.3743","0.0011","90","","90","","90","","4045.5","0.3","150","1","150","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C26 H22 B2 N2 O -","- C26 H22 B2 N2 O -","- C208 H176 B16 N16 O8 -","8","1","","Dimitrijević, Elena; Taylor, Mark S.","9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols","Chemical Science","2013","4","8","3298","","10.1039/c3sc51172c","","","1.54178","CuKα","","0.0595","0.0445","","","0.1119","0.1211","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514752","13.583","0.004","15.995","0.005","16.961","0.005","110.618","0.007","111.892","0.006","93.2","0.006","3125.1","1.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C47 H97 N O6 S Si9 -","- C47 H97 N O6 S Si9 -","- C94 H194 N2 O12 S2 Si18 -","2","1","","Brady, Patrick B.; Albert, Brian J.; Akakura, Matsujiro; Yamamoto, Hisashi","Controlling stereochemistry in polyketide synthesis: 1,3- vs. 1,2-asymmetric induction in methyl ketone aldol additions to β-super siloxy aldehydes","Chemical Science","2013","4","8","3223","","10.1039/c3sc51183a","","","0.71073","MoKα","","0.162","0.0691","","","0.1018","0.121","","","","","","0.726","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514754","17.564","0.004","25.629","0.005","20.8","0.004","90","","90","","90","","9363","3","173","2","173","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C79.5 H115.5 Co3 N8.5 O34.5 -","- C57 H31 Co3 N O15 -","- C228 H124 Co12 N4 O60 -","4","0.5","","Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun","Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters","Chemical Science","2013","4","8","3232","","10.1039/c3sc51379c","","","0.71073","MoKα","","0.2561","0.1113","","","0.2894","0.3548","","","","","","0.982","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514755","17.5608","0.001","25.3474","0.0017","20.8804","0.0019","90","","90","","90","","9294.3","1.2","173","2","173","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C79.5 H109.5 Co3 N8.5 O31.5 -","- C54 H30 Co3 O15 -","- C216 H120 Co12 O60 -","4","0.5","","Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun","Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters","Chemical Science","2013","4","8","3232","","10.1039/c3sc51379c","","","0.71073","MoKα","","0.1882","0.1157","","","0.2997","0.3412","","","","","","0.922","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514756","17.446","0.004","27.758","0.006","18.762","0.004","90","","90","","90","","9086","3","173","2","173","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C78 H106 Co3 N8 O31 -","- C57 H31 Co3 N O16 -","- C228 H124 Co12 N4 O64 -","4","0.5","","Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun","Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters","Chemical Science","2013","4","8","3232","","10.1039/c3sc51379c","","","0.71073","MoKα","","0.1485","0.0917","","","0.2542","0.2809","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514757","27.2496","0.0001","27.2496","0.0001","27.2496","0.0001","90","","90","","90","","20233.9","0.13","173","2","173","2","","","","","","","","5","I m -3","-I 2 2 3","204","","","","- C122 H178 Co6 N14 O46 -","- C72 H40 Co6 O26 -","- C432 H240 Co36 O156 -","6","0.125","","Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun","Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters","Chemical Science","2013","4","8","3232","","10.1039/c3sc51379c","","","1.54178","CuKα","","0.1667","0.1274","","","0.322","0.352","","","","","","1.591","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514759","7.7537","0.0002","8.7833","0.0003","28.0793","0.001","90","","90","","90","","1912.29","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C18 H18 I2 O2 -","- C18 H18 I2 O2 -","- C72 H72 I8 O8 -","4","1","","Gómez-Bengoa, Enrique; García, Jesús M.; Jiménez, Sandra; Lapuerta, Irati; Mielgo, Antonia; Odriozola, José M.; Otazo, Itziar; Razkin, Jesús; Urruzuno, Iñaki; Vera, Silvia; Oiarbide, Mikel; Palomo, Claudio","Asymmetric synthesis of propargylic alcohols via aldol reaction of aldehydes with ynals promoted by prolinol ether‒transition metal‒Brønsted acid cooperative catalysis","Chemical Science","2013","4","8","3198","","10.1039/c3sc51027a","","","0.71073","MoKα","","0.0235","0.0204","","","0.0485","0.0659","","","","","","1.164","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514762","19.3718","0.0002","20.1092","0.0002","21.506","0.0002","90","","93.7932","0.0003","90","","8359.34","0.14","150","","150","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","((Bicyclo[2.2.1]hepta-2,5-diene)((rac)-bis-2,2'-(diphenylphosphino)-1,1' -binaphthalene)rhodium)((rac)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).","","- C95 H74 B Cl6 O4 P2 Rh -","- C95 H74 B Cl6 O4 P2 Rh -","- C380 H296 B4 Cl24 O16 P8 Rh4 -","4","1","","Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.","Chiral recognition in contact ion-pairs; observation, characterization and analysis","Chemical Science","2013","4","8","3140","","10.1039/c3sc51096d","","","0.71073","MoKα","","0.0703","0.0514","","0.1458","0.1331","0.1456","","","","","","0.9999","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514763","15.7224","0.0003","20.2138","0.0004","25.7426","0.0006","90","","90","","90","","8181.2","0.3","150","","150","","","","","","The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","((Bicyclo[2.2.1]hepta-2,5-diene)((R)-bis-2,2'-(diphenylphosphino)-1,1' -binaphthalene)rhodium)((S,S)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).","","- C98 H80 B Cl6 O5 P2 Rh -","- C98 H80 B Cl6 O5 P2 Rh -","- C392 H320 B4 Cl24 O20 P8 Rh4 -","4","1","","Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.","Chiral recognition in contact ion-pairs; observation, characterization and analysis","Chemical Science","2013","4","8","3140","","10.1039/c3sc51096d","","","0.71073","MoKα","","0.1012","0.055","","0.104","0.0578","0.0578","","","","","","1.095","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514764","11.8286","0.0002","25.5279","0.0004","14.3047","0.0002","90","","111.974","0.0008","90","","4005.65","0.11","150","","150","","","","","","The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.","","synthesis as described","7","P 1 21 1","P 2yb","4","","((Bicyclo[2.2.1]hepta-2,5-diene)((R)-bis-2,2'-(diphenylphosphino)-1,1'-binaphthalene)rhodium) ((R,R)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).","","- C96 H76 B Cl8 O4 P2 Rh -","- C96 H76 B Cl8 O4 P2 Rh -","- C192 H152 B2 Cl16 O8 P4 Rh2 -","2","1","","Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.","Chiral recognition in contact ion-pairs; observation, characterization and analysis","Chemical Science","2013","4","8","3140","","10.1039/c3sc51096d","","","0.71073","MoKα","","0.0751","0.0432","","0.0814","0.0464","0.0464","","","","","","1.1097","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514765","16.179","0.007","17.461","0.008","32.012","0.015","90","","95.835","0.006","90","","8997","7","100","","100","","","","","","","","","3","P 1 2/n 1","-P 2yac","13","","","","- C200 H256 Si8 -","- C176 H200 Si8 -","- C352 H400 Si16 -","2","0.5","","Matsuno, Taisuke; Kamata, Sho; Hitosugi, Shunpei; Isobe, Hiroyuki","Bottom-up synthesis and structures of π-lengthened tubular macrocycles","Chemical Science","2013","4","8","3179","","10.1039/c3sc50645b","","","0.71073","MoKα","","0.1715","0.1535","","","0.4279","0.4429","","","","","","1.929","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514766","22.0395","0.0005","16.0165","0.0004","39.3819","0.0007","90","","90","","90","","13901.6","0.5","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C58 H78 Br6 Dy N9 O14 Zn2 -","- C58 H76.5 Br6 Dy N9 O13.25 Zn2 -","- C464 H612 Br48 Dy8 N72 O106 Zn16 -","8","1","","Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang","Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh","Chemical Science","2013","4","8","3310","","10.1039/c3sc50843a","","","0.71073","MoKα","","0.1014","0.0821","","","0.2161","0.2339","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514767","20.5186","0.0014","16.4699","0.0011","37.585","0.003","90","","90","","90","","12701.4","1.6","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C54 H62 Br6 Dy N9 O10 Zn2 -","- C54 H62 Br6 Dy N9 O10 Zn2 -","- C432 H496 Br48 Dy8 N72 O80 Zn16 -","8","1","","Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang","Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh","Chemical Science","2013","4","8","3310","","10.1039/c3sc50843a","","","0.71073","MoKα","","0.1746","0.0725","","","0.1359","0.1736","","","","","","0.944","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514768","21.893","0.0015","15.9613","0.0015","39.306","0.003","90","","90","","90","","13735.1","1.9","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C58 H78 Br6 Dy N9 O14 Zn2 -","- C55 H64 Br6 Dy N9 O10 Zn2 -","- C440 H512 Br48 Dy8 N72 O80 Zn16 -","8","1","","Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang","Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh","Chemical Science","2013","4","8","3310","","10.1039/c3sc50843a","","","0.71073","MoKα","","0.183","0.0924","","","0.2242","0.2621","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514769","10.5882","0.0011","16.8592","0.0017","20.8","0.002","74.883","0.001","79.955","0.001","76.103","0.001","3454.7","0.6","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C67 H101 Ag2 F3 N4 O6 S -","- C67 H93 Ag2 F3 N4 O6 S -","- C134 H186 Ag4 F6 N8 O12 S2 -","2","1","","Tate, Brandon K.; Wyss, Chelsea M.; Bacsa, John; Kluge, Kelly; Gelbaum, Leslie; Sadighi, Joseph P.","A dinuclear silver hydride and an umpolung reaction of CO2","Chemical Science","2013","4","8","3068","","10.1039/c3sc50896j","","","0.71073","MoKα","","0.0859","0.0514","","","0.1206","0.1399","","","","","","1.022","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514770","14.8245","0.0014","23.508","0.002","19.9054","0.0019","90","","110.118","0.001","90","","6513.7","1","173.2","","173.2","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C63 H93 Ag2 F3 N4 O5 S -","- C63 H93 Ag2 F3 N4 O5 S -","- C252 H372 Ag8 F12 N16 O20 S4 -","4","1","","Tate, Brandon K.; Wyss, Chelsea M.; Bacsa, John; Kluge, Kelly; Gelbaum, Leslie; Sadighi, Joseph P.","A dinuclear silver hydride and an umpolung reaction of CO2","Chemical Science","2013","4","8","3068","","10.1039/c3sc50896j","","","0.71073","MoKα","","0.0854","0.0502","","","0.1214","0.1406","","","","","","1.025","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514771","11.445","0.002","12.104","0.002","17.978","0.004","77.35","0.03","76.4","0.03","65.63","0.03","2184","0.9","291","2","291","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H38 F6 N4 O8 S2 -","- C44 H30 F6 N4 O6 S2 -","- C88 H60 F12 N8 O12 S4 -","2","1","","Wang, Kai; Huang, Shuo; Zhang, Yu; Zhao, Shanshan; Zhang, Hongyu; Wang, Yue","Multicolor fluorescence and electroluminescence of an ICT-type organic solid tuned by modulating the accepting nature of the central core","Chemical Science","2013","4","8","3288","","10.1039/c3sc51091c","","","0.71073","MoKα","","0.1603","0.1054","","","0.2949","0.3367","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514772","9.6569","0.0019","10.14","0.002","18.898","0.005","90","","118.42","0.02","90","","1627.5","0.7","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H28 N4 S2 -","- C40 H28 N4 S2 -","- C80 H56 N8 S4 -","2","0.5","","Wang, Kai; Huang, Shuo; Zhang, Yu; Zhao, Shanshan; Zhang, Hongyu; Wang, Yue","Multicolor fluorescence and electroluminescence of an ICT-type organic solid tuned by modulating the accepting nature of the central core","Chemical Science","2013","4","8","3288","","10.1039/c3sc51091c","","","0.71073","MoKα","","0.0597","0.0401","","","0.0913","0.1","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514773","11.6522","0.0013","5.4552","0.0006","11.4821","0.0012","90","","90.607","0.002","90","","729.82","0.14","296","2","296","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","zethrene","Dibenzo[de,mn]naphthacene","","- C24 H14 -","- C24 H14 -","- C48 H28 -","2","0.5","","Shan, Liang; Liang, Zhixiong; Xu, Xiaomin; Tang, Qin; Miao, Qian","Revisiting zethrene: synthesis, reactivity and semiconductor properties","Chemical Science","2013","4","8","3294","","10.1039/c3sc51158h","","","0.71073","MoKα","","0.0801","0.069","","","0.1846","0.2106","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514774","21.545","0.003","23.046","0.003","23.372","0.003","94.535","0.001","115.193","0.001","115.679","0.001","8956","2","123","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C216 H289 Cl2 Gd36 N51 O193 -","- C216 H144 Cl2 Gd36 N51 O193 -","- C216 H144 Cl2 Gd36 N51 O193 -","1","0.5","","Wu, Mingyan; Jiang, Feilong; Kong, Xiangjian; Yuan, Daqiang; Long, Lasheng; Al-Thabaiti, Shaeel A.; Hong, Maochun","Two polymeric 36-metal pure lanthanide nanosize clusters","Chemical Science","2013","4","8","3104","","10.1039/c3sc50887k","","","0.71073","MoKα","","0.0488","0.04","","","0.1371","0.1477","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514775","21.545","0.004","22.886","0.005","23.17","0.004","94.32","","115.373","0.002","115.639","0.001","8817","3","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C216 H289 Cl2 Dy36 N51 O193 -","- C216 H142 Cl2 Dy36 N51 O193 -","- C216 H142 Cl2 Dy36 N51 O193 -","1","0.5","","Wu, Mingyan; Jiang, Feilong; Kong, Xiangjian; Yuan, Daqiang; Long, Lasheng; Al-Thabaiti, Shaeel A.; Hong, Maochun","Two polymeric 36-metal pure lanthanide nanosize clusters","Chemical Science","2013","4","8","3104","","10.1039/c3sc50887k","","","0.71073","MoKα","","0.0548","0.0422","","","0.1232","0.169","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514780","11.106","0.002","16.93","0.003","22","0.004","90","","91.61","0.03","90","","4134.9","1.3","200","2","200","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C28 H32 F9 La N9 O10 P S4 -","- C28 H32 F9 La N9 O10 P S4 -","- C112 H128 F36 La4 N36 O40 P4 S16 -","4","1","","Löble, Matthias W.; Oña-Burgos, Pascual; Fernández, Ignacio; Apostolidis, Christos; Morgenstern, Alfred; Walter, Olaf; Bruchertseifer, Frank; Kaden, Peter; Vitova, Tonya; Rothe, Jörg; Dardenne, Kathy; Banik, Nidhu L.; Geist, Andreas; Denecke, Melissa A.; Breher, Frank","Exploring the solution behavior of f-element coordination compounds: a case study on some trivalent rare earth and plutonium complexes","Chemical Science","2013","4","9","3717","","10.1039/c3sc50708d","","","0.71073","MoKα","","0.1073","0.0555","","","0.0924","0.1109","","","","","","0.946","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514781","9.764","0.002","19.857","0.004","22.899","0.005","90","","97.37","0.03","90","","4403.1","1.6","200","2","200","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C54 H61 F18 N19 O19 P2 S8 Sm2 -","- C54 H61 F18 N19 O19 P2 S8 Sm2 -","- C108 H122 F36 N38 O38 P4 S16 Sm4 -","2","0.5","","Löble, Matthias W.; Oña-Burgos, Pascual; Fernández, Ignacio; Apostolidis, Christos; Morgenstern, Alfred; Walter, Olaf; Bruchertseifer, Frank; Kaden, Peter; Vitova, Tonya; Rothe, Jörg; Dardenne, Kathy; Banik, Nidhu L.; Geist, Andreas; Denecke, Melissa A.; Breher, Frank","Exploring the solution behavior of f-element coordination compounds: a case study on some trivalent rare earth and plutonium complexes","Chemical Science","2013","4","9","3717","","10.1039/c3sc50708d","","","0.71073","MoKα","","0.0945","0.0601","","","0.1423","0.1644","","","","","","1.005","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514782","13.2866","0.0004","13.3751","0.0005","13.849","0.0005","83.93","","70.156","0.001","80.123","0.001","2277.65","0.14","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","1,2-bis(2,2,4,4,5,5-hexakis(2,4,6-trimethylphenyl)- 3-methyl-2,4,5-trisila-1,3- distannabicylo[1.1.1]pentan)ethyne","","- C30 H33 F9 N12 O9 P Pu S4 -","- C30 H33 F9 N12 O9 P Pu S4 -","- C60 H66 F18 N24 O18 P2 Pu2 S8 -","2","1","","Löble, Matthias W.; Oña-Burgos, Pascual; Fernández, Ignacio; Apostolidis, Christos; Morgenstern, Alfred; Walter, Olaf; Bruchertseifer, Frank; Kaden, Peter; Vitova, Tonya; Rothe, Jörg; Dardenne, Kathy; Banik, Nidhu L.; Geist, Andreas; Denecke, Melissa A.; Breher, Frank","Exploring the solution behavior of f-element coordination compounds: a case study on some trivalent rare earth and plutonium complexes","Chemical Science","2013","4","9","3717","","10.1039/c3sc50708d","","","0.71073","MoKα","","0.0203","0.0193","","","0.0487","0.0493","","","","","","1.036","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514783","14.9461","0.0004","7.3243","0.0002","15.6793","0.0004","90","","112.463","0.002","90","","1586.18","0.08","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 N4 Ni -","- C17 H20 N4 Ni -","- C68 H80 N16 Ni4 -","4","1","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.0422","0.032","","","0.0876","0.0939","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514784","10.076","0.0007","10.6657","0.0007","19.6623","0.0014","90.05","0.003","97.94","0.003","105.384","0.003","2016.3","0.2","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C36 H40 F6 N8 Ni2 O6 S2 -","- C36 H40 F6 N8 Ni2 O6 S2 -","- C72 H80 F12 N16 Ni4 O12 S4 -","2","1","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.0385","0.028","","","0.0676","0.0733","","","","","","1.016","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514785","10.5982","0.0008","12.3634","0.0008","19.8165","0.0013","90","","95.155","0.003","90","","2586","0.3","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H36 K N4 Ni O2 -","- C25 H36 K N4 Ni O2 -","- C100 H144 K4 N16 Ni4 O8 -","4","1","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.0511","0.0355","","","0.0864","0.0952","","","","","","1.016","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514786","9.223","0.0004","23.7522","0.0008","15.2139","0.0006","90","","107.35","0.001","90","","3181.2","0.2","173","2","173","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C23 H29 F12 N7 Ni P2 -","- C23 H29 F12 N7 Ni P2 -","- C92 H116 F48 N28 Ni4 P8 -","4","1","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.0303","0.0282","","","0.0781","0.0796","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514787","12.7277","0.0011","21","0.002","28.837","0.003","90","","99.126","0.004","90","","7610","1.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C35 H56 K N6 Ni O6 -","- C35 H56 K N6 Ni O6 -","- C280 H448 K8 N48 Ni8 O48 -","8","2","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.1258","0.0695","","","0.1682","0.2094","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514788","34.46","0.007","10.852","0.005","23.144","0.004","90","","100.903","0.004","90","","8499","5","243","2","243","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C70 H106 K2 N12 Ni O12 -","- C70 H106 K2 N12 Ni O12 -","- C280 H424 K8 N48 Ni4 O48 -","4","0.5","","Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.","Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)","Chemical Science","2013","4","9","3636","","10.1039/c3sc50743b","","","0.71073","MoKα","","0.0676","0.0413","","","0.0942","0.1028","","","","","","0.989","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514789","9.7242","0.0001","17.6641","0.0002","25.6425","0.0002","90","","90","","90","","4404.59","0.08","173","0.14","173","0.14","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C31 H22 N2 -","- C31 H22 N2 -","- C248 H176 N16 -","8","1","","Yang, Zhiyong; Qin, Wei; Lam, Jacky W. Y.; Chen, Sijie; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong","Fluorescent pH sensor constructed from a heteroatom-containing luminogen with tunable AIE and ICT characteristics","Chemical Science","2013","4","9","3725","","10.1039/c3sc50648g","","x-ray","1.5418","CuKα","","0.0355","0.032","","","0.0835","0.0865","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514790","9.1485","0.0006","13.8946","0.0008","10.4647","0.0007","90","","102.948","0.006","90","","1296.4","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H15 N O -","- C17 H15 N O -","- C68 H60 N4 O4 -","4","1","","Cui, Sunliang; Zhang, Yan; Wu, Qifan","Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation","Chemical Science","2013","4","9","3421","","10.1039/c3sc51424b","","","0.71073","MoKα","","0.065","0.0419","","","0.0902","0.1042","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514791","23.247","0.0016","9.9836","0.0007","16.0069","0.0011","90","","90.649","0.006","90","","3714.8","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19.5 H18.5 Cl2.5 N O -","- C19.5 H18.5 Cl2.5 N O -","- C156 H148 Cl20 N8 O8 -","8","2","","Cui, Sunliang; Zhang, Yan; Wu, Qifan","Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation","Chemical Science","2013","4","9","3421","","10.1039/c3sc51424b","","","0.71073","MoKα","","0.1281","0.0757","","","0.2056","0.2495","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514792","9.7761","0.0009","14.7382","0.001","24.0669","0.0016","90","","90","","90","","3467.6","0.5","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C16 H14 Cl3 N O2 -","- C16 H14 Cl3 N O2 -","- C128 H112 Cl24 N8 O16 -","8","1","","Cui, Sunliang; Zhang, Yan; Wu, Qifan","Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation","Chemical Science","2013","4","9","3421","","10.1039/c3sc51424b","","","0.71073","MoKα","","0.1182","0.0901","","","0.2524","0.2826","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514793","6.4122","0.0019","12.077","0.004","16.676","0.005","90","","90","","90","","1291.4","0.7","103","2","103","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H15 N O2 -","- C17 H15 N O2 -","- C68 H60 N4 O8 -","4","1","","Ozaki, Kyohei; Zhang, Hua; Ito, Hideto; Lei, Aiwen; Itami, Kenichiro","One-shot indole-to-carbazole π-extension by a Pd‒Cu‒Ag trimetallic system","Chemical Science","2013","4","9","3416","","10.1039/c3sc51447a","","","0.7107","MoKα","","0.0538","0.0477","","","0.0909","0.0942","","","","","","1.113","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514794","8.906","0.0009","17.7086","0.0017","17.021","0.0017","90","","91.073","0.004","90","","2684","0.5","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24.5 H28.5 Cl1.5 N4 O6 Ru -","- C24.5 H28.5 Cl1.5 N4 O6 Ru -","- C98 H114 Cl6 N16 O24 Ru4 -","4","1","","Renfrew, Anna K.; Bryce, Nicole S.; Hambley, Trevor W.","Delivery and release of curcumin by a hypoxia-activated cobalt chaperone: a XANES and FLIM study","Chemical Science","2013","4","9","3731","","10.1039/c3sc51530c","","","0.71073","MoKα","","0.044","0.0382","","","0.1007","0.104","","","","","","1.215","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514795","23.297","0.002","12.4626","0.0012","25.803","0.003","90","","115.977","0.004","90","","6734.8","1.2","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C34 H31 Cl3 N4 O6 Ru -","- C34 H31 Cl3 N4 O6 Ru -","- C272 H248 Cl24 N32 O48 Ru8 -","8","1","","Renfrew, Anna K.; Bryce, Nicole S.; Hambley, Trevor W.","Delivery and release of curcumin by a hypoxia-activated cobalt chaperone: a XANES and FLIM study","Chemical Science","2013","4","9","3731","","10.1039/c3sc51530c","","","0.71073","MoKα","","0.0411","0.0296","","","0.0717","0.0793","","","","","","1.058","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514796","9.1898","0.0003","11.3905","0.0004","16.2931","0.0006","78.018","0.003","82.142","0.003","76.846","0.003","1617.39","0.1","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C66 H58 Cl4 Co2 N8 O21 -","- C66 H58 Cl4 Co2 N8 O21 -","- C66 H58 Cl4 Co2 N8 O21 -","1","0.5","","Renfrew, Anna K.; Bryce, Nicole S.; Hambley, Trevor W.","Delivery and release of curcumin by a hypoxia-activated cobalt chaperone: a XANES and FLIM study","Chemical Science","2013","4","9","3731","","10.1039/c3sc51530c","","","0.71073","MoKα","","0.058","0.0489","","","0.121","0.1268","","","","","","1.019","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514797","7.6678","0.001","13.5683","0.0018","14.958","0.002","90","","90","","90","","1556.2","0.4","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","toste70","toste70","","- C14 H17 Br N2 O4 S -","- C14 H17 Br N2 O4 S -","- C56 H68 Br4 N8 O16 S4 -","4","1","","Miles, Dillon H.; Veguillas, Marcos; Toste, F. Dean","Gold(i)-catalyzed enantioselective bromocyclization reactions of allenes","Chemical Science","2013","4","9","3427","","10.1039/c3sc50811k","","","1.54178","CuKα","","0.0159","0.0159","","","0.0411","0.0411","","","","","","1.183","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1514798","9.876","0.002","9.295","0.0019","22.594","0.006","90","","106.8","0.03","90","","1985.5","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 Cu N5 O4 -","- C21 H18 Cu N5 O4 -","- C84 H72 Cu4 N20 O16 -","4","1","","Chen, Yong-Qiang; Li, Guo-Rong; Chang, Ze; Qu, Yang-Kun; Zhang, Ying-Hui; Bu, Xian-He","A Cu(i) metal‒organic framework with 4-fold helical channels for sensing anions","Chemical Science","2013","4","9","3678","","10.1039/c3sc00057e","","","0.71073","MoKα","","0.1471","0.0938","","","0.193","0.2174","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514799","9.399","0.0019","9.848","0.002","21.834","0.004","90","","102.09","0.03","90","","1976.2","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 Cu N5 O4 -","- C20 H16 Cu N5 O4 -","- C80 H64 Cu4 N20 O16 -","4","1","","Chen, Yong-Qiang; Li, Guo-Rong; Chang, Ze; Qu, Yang-Kun; Zhang, Ying-Hui; Bu, Xian-He","A Cu(i) metal‒organic framework with 4-fold helical channels for sensing anions","Chemical Science","2013","4","9","3678","","10.1039/c3sc00057e","","","0.71073","MoKα","","0.1686","0.0962","","","0.2284","0.2701","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514800","9.93","0.002","9.3445","0.0019","22.717","0.006","90","","106.94","0.03","90","","2016.5","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 Cu N5 O4 -","- C21 H18 Cu N5 O4 -","- C84 H72 Cu4 N20 O16 -","4","1","","Chen, Yong-Qiang; Li, Guo-Rong; Chang, Ze; Qu, Yang-Kun; Zhang, Ying-Hui; Bu, Xian-He","A Cu(i) metal‒organic framework with 4-fold helical channels for sensing anions","Chemical Science","2013","4","9","3678","","10.1039/c3sc00057e","","","0.71073","MoKα","","0.2335","0.1033","","","0.2001","0.2574","","","","","","1.028","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514801","9.3736","0.001","15.178","0.0011","10.1053","0.0009","90","","107.302","0.004","90","","1372.7","0.2","103","2","103","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C24 H28 Cl3 N O6 Pd S -","- C24 H28 Cl3 N O6 Pd S -","- C48 H56 Cl6 N2 O12 Pd2 S2 -","2","1","","Yamaguchi, Kazuya; Kondo, Hiroki; Yamaguchi, Junichiro; Itami, Kenichiro","Aromatic C‒H coupling with hindered arylboronic acids by Pd/Fe dual catalysts","Chemical Science","2013","4","9","3753","","10.1039/c3sc51206a","","","0.7107","MoKα","","0.0289","0.0261","","","0.0686","0.0696","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514802","10.0198","0.0003","11.1462","0.0003","19.6789","0.0005","85.018","0.001","79.607","0.002","74.258","0.001","2078.99","0.1","135","","135","","","","","","","","","5","P -1","-P 1","2","","","","- C45 H51 N3 P3 V -","- C45 H51 N3 P3 V -","- C90 H102 N6 P6 V2 -","2","1","","Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.","Vanadium‒iron complexes featuring metal‒metal multiple bonds","Chemical Science","2013","4","9","3557","","10.1039/c3sc51337h","","","0.71073","MoKα","","0.0442","0.0322","","0.0834","0.0754","0.0834","","","","","","0.9947","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514803","10.7003","0.0003","22.3479","0.0005","22.519","0.0005","62.001","0.001","81.313","0.001","88.637","0.001","4693.3","0.2","120","","120","","","","","","","","","8","P -1","-P 1","2","","","","- C48 H57 Fe I N3 O0.75 P3 V -","- C48 H57 Fe I N3 O0.75 P3 V -","- C192 H228 Fe4 I4 N12 O3 P12 V4 -","4","2","","Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.","Vanadium‒iron complexes featuring metal‒metal multiple bonds","Chemical Science","2013","4","9","3557","","10.1039/c3sc51337h","","","0.71073","MoKα","","0.055","0.0364","","0.0802","0.0756","0.0802","","","","","","1","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514804","16.3841","0.0005","16.3841","0.0005","22.8729","0.0009","90","","90","","120","","5317.4","0.3","120","","120","","","","","","","","","6","P -3 c 1","-P 3 2""c","165","","","","- C48 H60 Fe N3 P4 V -","- C48 H60 Fe N3 P4 V -","- C192 H240 Fe4 N12 P16 V4 -","4","0.333333","","Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.","Vanadium‒iron complexes featuring metal‒metal multiple bonds","Chemical Science","2013","4","9","3557","","10.1039/c3sc51337h","","","0.71073","MoKα","","0.0446","0.0324","","0.0993","0.0871","0.0993","","","","","","1.013","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514805","13.0944","0.0003","14.5742","0.0004","28.469","0.0008","90","","95.9356","0.0014","90","","5403.9","0.2","135","","135","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C60 H69 Fe N4 P4 V -","- C60 H69 Fe N4 P4 V -","- C240 H276 Fe4 N16 P16 V4 -","4","1","","Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.","Vanadium‒iron complexes featuring metal‒metal multiple bonds","Chemical Science","2013","4","9","3557","","10.1039/c3sc51337h","","","0.71073","MoKα","","0.0859","0.0487","","0.1004","0.0915","0.1004","","","","","","0.9637","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514806","10.7611","0.0003","22.0867","0.0006","22.4678","0.0007","63.268","0.001","80.585","0.002","85.642","0.002","4705.1","0.2","120","","120","","","","","","","","","9","P -1","-P 1","2","","","","- C48 H57 F Fe I N3 O0.75 P3 V -","- C48 H57 F Fe I N3 O0.75 P3 V -","- C192 H228 F4 Fe4 I4 N12 O3 P12 V4 -","4","2","","Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.","Vanadium‒iron complexes featuring metal‒metal multiple bonds","Chemical Science","2013","4","9","3557","","10.1039/c3sc51337h","","","0.71073","MoKα","","0.0538","0.0356","","0.0745","0.0694","0.0745","","","","","","1","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514807","8.0672","0.0011","13.6398","0.0012","12.88","0.002","90","","100.756","0.013","90","","1392.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H20 Cl2 N4 Ni -","- C10 H20 Cl2 N4 Ni -","- C40 H80 Cl8 N16 Ni4 -","4","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0373","0.031","","","0.0813","0.0847","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514808","7.768","0.002","12.985","0.003","19.423","0.004","90","","90","","90","","1959.1","0.8","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C6 H13 Cl2 N2 P -","- C6 H13 Cl2 N2 P -","- C48 H104 Cl16 N16 P8 -","8","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0358","0.0316","","","0.0845","0.0879","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514809","19.24","0.003","11.531","0.003","15.038","0.003","90","","128.66","0.03","90","","2605.2","1.4","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H15 Cl2 N2 P -","- C11 H15 Cl2 N2 P -","- C88 H120 Cl16 N16 P8 -","8","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0348","0.0305","","","0.0975","0.1014","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514810","11.4381","0.001","7.717","0.0007","12.979","0.0011","90","","122.697","0.006","90","","964.09","0.16","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H10 Cl3 N2 P -","- C5 H10 Cl3 N2 P -","- C20 H40 Cl12 N8 P4 -","4","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0336","0.0309","","","0.0854","0.0869","","","","","","1.018","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514811","8.9858","0.0004","12.0174","0.0006","13.4315","0.0007","90","","104.706","0.003","90","","1402.9","0.12","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H20 Cl2 N4 Pd -","- C10 H20 Cl2 N4 Pd -","- C40 H80 Cl8 N16 Pd4 -","4","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0297","0.026","","","0.0749","0.0773","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514812","7.375","0.003","7.56","0.002","8.6846","0.0015","74.688","0.016","76.04","0.02","62.6","0.02","410.6","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H11 F4 N2 P -","- C5 H11 F4 N2 P -","- C10 H22 F8 N4 P2 -","2","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0556","0.0537","","","0.1506","0.1532","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514813","12.8424","0.0006","12.65","0.0006","13.2356","0.0006","90","","90","","90","","2150.21","0.17","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C5 H10 Cl4 N2 Si -","- C5 H10 Cl4 N2 Si -","- C40 H80 Cl32 N16 Si8 -","8","1","","Böttcher, Tobias; Bassil, Bassem S.; Zhechkov, Lyuben; Heine, Thomas; Röschenthaler, Gerd-Volker","(NHCMe)SiCl4: a versatile carbene transfer reagent ‒ synthesis from silicochloroform","Chemical Science","2013","4","1","77","","10.1039/c2sc21214e","","","0.71073","MoKα","","0.0427","0.0288","","","0.0715","0.0819","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514814","7.1257","0.0006","9.7812","0.0009","14.6087","0.0013","74.587","0.001","81.231","0.001","70.49","0.001","922.94","0.14","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","","","- C26 H18 Fe -","- C26 H18 Fe -","- C52 H36 Fe2 -","2","1","","Gietter, Amber A. S.; Pupillo, Rachel C.; Yap, Glenn P. A.; Beebe, Thomas P.; Rosenthal, Joel; Watson, Donald A.","On-surface cross-coupling methods for the construction of modified electrode assemblies with tailored morphologies","Chemical Science","2013","4","1","437","","10.1039/c2sc21413j","","","0.71073","MoKα","","0.0363","0.0309","","","0.0786","0.0821","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514815","11.3194","0.0006","5.7682","0.0003","14.8959","0.0008","90","","94.364","0.004","90","","969.77","0.09","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H21 Fe N3 -","- C25 H21 Fe N3 -","- C50 H42 Fe2 N6 -","2","1","","Gietter, Amber A. S.; Pupillo, Rachel C.; Yap, Glenn P. A.; Beebe, Thomas P.; Rosenthal, Joel; Watson, Donald A.","On-surface cross-coupling methods for the construction of modified electrode assemblies with tailored morphologies","Chemical Science","2013","4","1","437","","10.1039/c2sc21413j","","","1.54178","CuKα","","0.0829","0.0666","","","0.1815","0.1999","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514816","21.166","0.004","9.936","0.0017","8.1878","0.0014","90","","92.968","0.003","90","","1719.6","0.5","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 Fe -","- C24 H18 Fe -","- C96 H72 Fe4 -","4","1","","Gietter, Amber A. S.; Pupillo, Rachel C.; Yap, Glenn P. A.; Beebe, Thomas P.; Rosenthal, Joel; Watson, Donald A.","On-surface cross-coupling methods for the construction of modified electrode assemblies with tailored morphologies","Chemical Science","2013","4","1","437","","10.1039/c2sc21413j","","","0.71073","MoKα","","0.0718","0.0409","","","0.0813","0.0941","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514817","20.7703","0.0018","20.6316","0.0019","23.952","0.002","90","","102.233","0.002","90","","10031","1.5","133","2","133","2","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C18 H12 O2 -","- C18 H12 O2 -","- C576 H384 O64 -","32","8","","Cheng, Ming; Yan, Jianwei; Hu, Feng; Chen, Hong; Hu, Youhong","Palladium-catalyzed cascade reactions of 3-iodochromones with aryl iodides and norbornadiene leading to annulated xanthones","Chemical Science","2013","4","1","526","","10.1039/c2sc21335d","","","0.71073","MoKα","","0.1423","0.0615","","","0.1264","0.1627","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514818","7.3309","0.0002","16.9368","0.0005","12.1796","0.0004","90","","95.441","0.001","90","","1505.43","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[Ni(MedoenH)]ClO4","","","- C10 H17 Cl N4 Ni O6 -","- C10 H17 Cl N4 Ni O6 -","- C40 H68 Cl4 N16 Ni4 O24 -","4","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.0632","0.0386","","","0.0808","0.0907","","","","","","1.056","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514819","11.5005","0.0004","20.8961","0.0007","14.2514","0.0004","90","","109.637","0.001","90","","3225.65","0.18","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[Ni(Medoen)Zn(Me3TACN)(MeCN)](ClO4)2","","","- C22 H40 Cl2 N8.5 Ni O10 Zn -","- C21.982 H40 Cl2 N8.491 Ni O10 Zn -","- C87.928 H160 Cl8 N33.964 Ni4 O40 Zn4 -","4","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.0955","0.0564","","","0.1403","0.1662","","","","","","1.02","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514820","11.5533","0.0005","22.0368","0.0008","12.9726","0.0005","90","","104.81","0.002","90","","3193.1","0.2","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[Ni(Medopn)Zn(Me3TACN)(MeCN)](ClO4)2","","","- C22 H42 Cl2 N8 Ni O10 Zn -","- C22 H42 Cl2 N8 Ni O10 Zn -","- C88 H168 Cl8 N32 Ni4 O40 Zn4 -","4","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.09","0.0686","","","0.1802","0.1924","","","","","","1.131","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514821","18.853","0.004","18.337","0.004","16.409","0.003","90","","90.05","0.03","90","","5673","2","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","[(OAc)Ni(Medoen)Zn(Me3TACN)]ClO4","","","- C21 H40 Cl N7 Ni O8 Zn -","- C21 H37.096 Cl N7 Ni O8.1 Zn -","- C168 H296.768 Cl8 N56 Ni8 O64.8 Zn8 -","8","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.0711","0.0474","","","0.0998","0.1142","","","","","","1.038","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514822","8.5274","0.0004","12.4106","0.0005","13.0776","0.0005","98.754","0.001","96.004","0.001","90.074","0.002","1360.17","0.1","100","2","100","2","","","","","","","","7","P 1","P 1","1","[(NO2)Ni(Medoen)Zn(Me3TACN)]ClO4","","","- C19 H37 Cl N8 Ni O8 Zn -","- C19 H37 Cl N8 Ni O8 Zn -","- C38 H74 Cl2 N16 Ni2 O16 Zn2 -","2","2","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.0687","0.0493","","","0.1084","0.1169","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514823","11.7327","0.0007","15.5512","0.0009","17.9328","0.001","67.784","0.003","71.146","0.003","77.96","0.003","2852.6","0.3","100","2","100","2","","","","","","","","8","P -1","-P 1","2","[Ni(TMFdoen)Zn(Me3TACN)(MeCN)](ClO4)(BPh4)","","","- C110 H150 B2 Cl2 N18 Ni2 O16 Zn2 -","- C110 H150 B2 Cl2 N18 Ni2 O16 Zn2 -","- C110 H150 B2 Cl2 N18 Ni2 O16 Zn2 -","1","0.5","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.0645","0.0326","","","0.0782","0.083","","","","","","0.908","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514824","11.9784","0.0008","19.7901","0.0014","26.294","0.0018","104.912","0.004","91.396","0.004","98.3","0.004","5947.7","0.7","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Ni(TMFdoen)Zn(Me3TACN)(THF)]BPh4","","","- C61 H89 B N7 Ni O6.5 Zn -","- C61 H89 B N7 Ni O6.5 Zn -","- C244 H356 B4 N28 Ni4 O26 Zn4 -","4","2","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.1235","0.0552","","","0.1179","0.1432","","","","","","1.013","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514825","21.7065","0.0012","13.6234","0.0007","24.045","0.0012","90","","90.533","0.003","90","","7110.2","0.6","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","[(PPh3)Ni(TMFdoen)Zn(Me3TACN)]BPh4","","","- C77 H100 B N7 Ni O6 P Zn -","- C77 H100 B N7 Ni O6 P Zn -","- C308 H400 B4 N28 Ni4 O24 P4 Zn4 -","4","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.1249","0.0568","","","0.1198","0.1422","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514826","17.2117","0.0013","12.9449","0.001","24.7109","0.0017","90","","101.43","0.003","90","","5396.5","0.7","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","complex13","","","- C55 H74 B N7 Ni O5 Zn -","- C55 H71 B N7 Ni O5 Zn -","- C220 H284 B4 N28 Ni4 O20 Zn4 -","4","1","","Uyeda, Christopher; Peters, Jonas C.","Access to formally Ni(i) states in a heterobimetallic NiZn system","Chemical Science","2013","4","1","157","","10.1039/c2sc21231e","","","0.71073","MoKα","","0.1534","0.0719","","","0.1579","0.1929","","","","","","1.003","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514827","14.1445","0.0018","14.338","0.002","16.719","0.003","86.271","0.008","81.687","0.008","61.358","0.005","2944.5","0.8","100","2","100","2","","","","","","","Stephen Moore","4","P -1","-P 1","2","","","","- C57 H72 N14 O15 -","- C57 H72 N14 O15 -","- C114 H144 N28 O30 -","2","1","","Moore, Stephen J.; Haynes, Cally J. E.; González, Jorge; Sutton, Jennifer L.; Brooks, Simon J.; Light, Mark E.; Herniman, Julie; Langley, G. John; Soto-Cerrato, Vanessa; Pérez-Tomás, Ricardo; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Gale, Philip A.","Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas","Chemical Science","2013","4","1","103","","10.1039/c2sc21112b","","","0.71075","MoKα","","0.078","0.0618","","","0.1432","0.1535","","","","","","1.078","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514828","23.898","0.003","15.593","0.002","23.95","0.003","90","","109.468","0.002","90","","8414.5","1.8","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","((CF3PY5Me2)Co(NCCH3))(CF3SO3)2","","","- C38 H33 Co F9 N8 O6 S2 -","- C38 H33 Co F9 N8 O6 S2 -","- C304 H264 Co8 F72 N64 O48 S16 -","8","1","","Sun, Yujie; Sun, Jianwei; Long, Jeffrey R.; Yang, Peidong; Chang, Christopher J.","Photocatalytic generation of hydrogen from water using a cobalt pentapyridine complex in combination with molecular and semiconductor nanowire photosensitizers","Chemical Science","2013","4","1","118","","10.1039/c2sc21163g","","","0.71073","MoKα","","0.065","0.0542","","","0.1519","0.1627","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514830","7.151","0.0008","29.386","0.003","9.6851","0.001","90","","100.773","0.002","90","","1999.4","0.4","150","","150","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C20 H18 Fe O4 Si -","- C20 H18 Fe O4 Si -","- C80 H72 Fe4 O16 Si4 -","4","2","","Williams, David R.; Shah, Akshay A.; Mazumder, Shivnath; Baik, Mu-Hyun","Studies of iron-mediated Pauson‒Khand reactions of 1,1-disubstituted-allenylsilanes: mechanistic implications for a reactive three-membered iron metallacycle","Chemical Science","2013","4","1","238","","10.1039/c2sc21404k","","","0.71073","MoKα","","0.0443","0.0358","","0.091","0.0852","0.091","","","","","","0.9951","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514831","12.129","0.003","8.192","0.002","26.318","0.006","90","","102.587","0.005","90","","2552.1","1.1","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H38 O2 Si2 -","- C25 H38 O2 Si2 -","- C100 H152 O8 Si8 -","4","1","","Williams, David R.; Shah, Akshay A.; Mazumder, Shivnath; Baik, Mu-Hyun","Studies of iron-mediated Pauson‒Khand reactions of 1,1-disubstituted-allenylsilanes: mechanistic implications for a reactive three-membered iron metallacycle","Chemical Science","2013","4","1","238","","10.1039/c2sc21404k","","","0.71073","MoKα","","0.0934","0.0491","","0.1221","0.1064","0.1221","","","","","","0.9997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514832","8.8101","0.0005","9.1759","0.0005","11.1624","0.0006","102.467","0.001","92.503","0.001","113.932","0.001","796.59","0.08","95","1","95","1","","","","","","","","5","P -1","-P 1","2","[Fe(N(H)(SiMe3)(Dipp))2]","","","- C30 H52 Fe N2 Si2 -","- C30 H52 Fe N2 Si2 -","- C30 H52 Fe N2 Si2 -","1","0.5","","Zadrozny, Joseph M.; Atanasov, Mihail; Bryan, Aimee M.; Lin, Chun-Yi; Rekken, Brian D.; Power, Philip P.; Neese, Frank; Long, Jeffrey R.","Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes","Chemical Science","2013","4","1","125","","10.1039/c2sc20801f","","","0.71073","MoKα","","0.0376","0.0345","","","0.1035","0.1065","","","","","","1.002","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514833","10.8937","0.0018","20.234","0.003","11.2231","0.0019","90","","90.829","0.003","90","","2473.6","0.7","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C60 H76 Fe0.93 N2 -","- C60 H76 Fe0.93 N2 -","- C120 H152 Fe1.86 N4 -","2","0.5","","Zadrozny, Joseph M.; Atanasov, Mihail; Bryan, Aimee M.; Lin, Chun-Yi; Rekken, Brian D.; Power, Philip P.; Neese, Frank; Long, Jeffrey R.","Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes","Chemical Science","2013","4","1","125","","10.1039/c2sc20801f","","","0.71073","MoKα","","0.0449","0.0338","","","0.08","0.0857","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514834","13.9562","0.0009","23.5904","0.0015","23.5858","0.0015","90","","90","","90","","7765.2","0.9","123","2","123","2","","","","","","","","5","I b c a","-I 2b 2c","73","","","","- C18.87 H19.16 N2 O2 Zn -","- C18.867 H19.156 N2 O2 Zn -","- C301.872 H306.496 N32 O32 Zn16 -","16","1","","He, Chun-Ting; Tian, Jing-Yu; Liu, Si-Yang; Ouyang, Gangfeng; Zhang, Jie-Peng; Chen, Xiao-Ming","A porous coordination framework for highly sensitive and selective solid-phase microextraction of non-polar volatile organic compounds","Chemical Science","2013","4","1","351","","10.1039/c2sc21181e","","","0.71073","MoKα","","0.088","0.0734","","","0.192","0.2058","","","","","","1.025","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514835","13.9249","0.0012","23.653","0.002","23.637","0.002","90","","90","","90","","7785.2","1.1","293","2","293","2","","","","","","","","5","I b c a","-I 2b 2c","73","","","","- C12 H10 N2 O2 Zn -","- C12 H10 N2 O2 Zn -","- C192 H160 N32 O32 Zn16 -","16","1","","He, Chun-Ting; Tian, Jing-Yu; Liu, Si-Yang; Ouyang, Gangfeng; Zhang, Jie-Peng; Chen, Xiao-Ming","A porous coordination framework for highly sensitive and selective solid-phase microextraction of non-polar volatile organic compounds","Chemical Science","2013","4","1","351","","10.1039/c2sc21181e","","","0.71073","MoKα","","0.0675","0.0538","","","0.1381","0.1505","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514836","11.83","0.0003","11.9725","0.0003","12.3591","0.0004","65.098","0.002","69.838","0.002","65.309","0.002","1411.99","0.07","90","2","90","2","","","","","","","","6","P -1","-P 1","2","beta-(Au2(dppe)2I2).2acetone (green emission)","","","- C58 H60 Au2 I2 O2 P4 -","- C58 H60 Au2 I2 O2 P4 -","- C58 H60 Au2 I2 O2 P4 -","1","0.5","","Lim, Sang Ho; Olmstead, Marilyn M.; Balch, Alan L.","Inorganic topochemistry. Vapor-induced solid state transformations of luminescent, three-coordinate gold(i) complexes","Chemical Science","2013","4","1","311","","10.1039/c2sc20820b","","","0.71073","MoKα","","0.0216","0.0185","","","0.04","0.0408","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514837","12.2859","0.0011","20.3988","0.0017","17.3454","0.0015","90","","99.232","0.002","90","","4290.8","0.6","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C51 H62 N3 Ni -","- C51 H62 N3 Ni -","- C204 H248 N12 Ni4 -","4","1","","Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.","Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation","Chemical Science","2013","4","1","170","","10.1039/c2sc21345a","","","0.71073","MoKα","","0.085","0.0516","","","0.0984","0.1064","","","","","","0.9","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514838","21.2763","0.0015","10.7269","0.0007","24.4104","0.0017","90","","97.053","0.001","90","","5529","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C59 H78 Cl4 N3 Ni -","- C59 H78 Cl4 N3 Ni -","- C236 H312 Cl16 N12 Ni4 -","4","1","","Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.","Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation","Chemical Science","2013","4","1","170","","10.1039/c2sc21345a","","","0.71073","MoKα","","0.0809","0.0631","","","0.1623","0.1733","","","","","","0.969","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514839","12.9077","0.0017","34.624","0.004","19.65","0.003","90","","107.756","0.002","90","","8363.6","1.9","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C87 H84 B F24 N3 Ni O -","- C87 H84 B F24 N3 Ni O -","- C348 H336 B4 F96 N12 Ni4 O4 -","4","1","","Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.","Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation","Chemical Science","2013","4","1","170","","10.1039/c2sc21345a","","","0.71073","MoKα","","0.1426","0.0889","","","0.2231","0.2497","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514840","14.7621","0.0015","16.7885","0.0017","21.465","0.002","102.291","0.002","106.901","0.002","105.812","0.002","4644.3","0.8","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C197 H204 B2 F48 N6 Ni2 O4 -","- C197 H204 B2 F48 N6 Ni2 O4 -","- C197 H204 B2 F48 N6 Ni2 O4 -","1","0.5","","Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.","Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation","Chemical Science","2013","4","1","170","","10.1039/c2sc21345a","","","0.71073","MoKα","","0.0807","0.0601","","","0.154","0.1626","","","","","","0.973","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514841","12.7476","0.0012","20.1891","0.0019","33.921","0.003","90","","90.696","0.002","90","","8729.4","1.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C93 H96 B F24 N3 Ni O -","- C93 H96 B F24 N3 Ni O -","- C372 H384 B4 F96 N12 Ni4 O4 -","4","1","","Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.","Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation","Chemical Science","2013","4","1","170","","10.1039/c2sc21345a","","","0.71073","MoKα","","0.0884","0.0541","","","0.1104","0.1196","","","","","","0.885","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514842","9.4942","0.0004","29.0008","0.0013","11.5368","0.0005","90","","90.018","0.002","90","","3176.5","0.2","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C30 H27 B F15 O2 P S -","- C30 H27 B F15 O2 P S -","- C120 H108 B4 F60 O8 P4 S4 -","4","1","","Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard","Reactions of phosphorus/boron frustrated Lewis pairs with SO2","Chemical Science","2013","4","1","213","","10.1039/c2sc21161k","","","0.71073","MoKα","","0.0435","0.0341","","","0.0703","0.0726","","","","","","0.957","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514843","13.2898","0.0003","13.3521","0.0006","22.579","0.0009","73.392","0.003","73.073","0.003","83.328","0.004","3670.7","0.2","223","2","223","2","","","","","","","","7","P -1","-P 1","2","","","","- C33 H28 B F10 O2 P S -","- C33 H28 B F10 O2 P S -","- C132 H112 B4 F40 O8 P4 S4 -","4","2","","Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard","Reactions of phosphorus/boron frustrated Lewis pairs with SO2","Chemical Science","2013","4","1","213","","10.1039/c2sc21161k","","","1.54178","CuKα","","0.0568","0.0496","","","0.1402","0.1456","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514844","10.5993","0.0004","11.865","0.0004","14.4165","0.0009","92.7","0.003","95.322","0.002","111.03","0.004","1678.66","0.14","223","2","223","2","","","","","","","","7","P -1","-P 1","2","","","","- C36 H32 B F10 O2 P S -","- C36 H32 B F10 O2 P S -","- C72 H64 B2 F20 O4 P2 S2 -","2","1","","Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard","Reactions of phosphorus/boron frustrated Lewis pairs with SO2","Chemical Science","2013","4","1","213","","10.1039/c2sc21161k","","","1.54178","CuKα","","0.0534","0.0439","","","0.1092","0.116","","","","","","1.029","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514845","20.411","0.003","20.411","0.003","40.34","0.005","90","","90","","120","","14554","4","150","2","150","2","","","","","","","","6","P 31 2 1","P 31 2""","152","","","","- C76 H162 Cu6 N12 O88.66 V30 -","- C76 Cu6 N12 O88.5 V30 -","- C228 Cu18 N36 O265.5 V90 -","3","0.5","","Forster, Johannes; Rösner, Benedikt; Fink, Rainer H.; Nye, Leanne C.; Ivanovic-Burmazovic, Ivana; Kastner, Katharina; Tucher, Johannes; Streb, Carsten","Oxidation-driven self-assembly gives access to high-nuclearity molecular copper vanadium oxide clusters","Chemical Science","2013","4","1","418","","10.1039/c2sc20942j","","","0.71073","MoKα","","0.0618","0.0479","","","0.1169","0.1222","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514846","9.4145","0.0019","11.119","0.002","13.183","0.002","67.27","0.03","77.71","0.02","89.25","0.03","1240","0.5","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C10 H30 N2 O12 S5 V -","- C10 H30 N2 O12 S5 V -","- C20 H60 N4 O24 S10 V2 -","2","1","","Forster, Johannes; Rösner, Benedikt; Fink, Rainer H.; Nye, Leanne C.; Ivanovic-Burmazovic, Ivana; Kastner, Katharina; Tucher, Johannes; Streb, Carsten","Oxidation-driven self-assembly gives access to high-nuclearity molecular copper vanadium oxide clusters","Chemical Science","2013","4","1","418","","10.1039/c2sc20942j","","x-ray","0.71073","MoKα","","0.0318","0.0276","","","0.0701","0.0721","","","","","","1.144","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514849","8.4525","0.0004","15.486","0.001","46.184","0.003","90","","90","","90","","6045.3","0.6","100","2","100","2","","","","","","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","","","- C24.5 H33 Cl N4 O8 Pd2 S2 -","- C24.5 H33 Cl N4 O8 Pd2 S2 -","- C196 H264 Cl8 N32 O64 Pd16 S16 -","8","2","","Rodríguez, Nuria; Romero-Revilla, Jose A.; Fernández-Ibáñez, M. Ángeles; Carretero, Juan C.","Palladium-catalyzed N-(2-pyridyl)sulfonyl-directed C(sp3)‒H γ-arylation of amino acid derivatives","Chemical Science","2013","4","1","175","","10.1039/c2sc21162a","","x-ray","0.7107","MoKα","","0.1042","0.0713","","","0.1441","0.1588","","","","","","1.065","","","","has coordinates,has disorder","217633","2020-10-21","18:00:00",""
"1514850","9.8306","0.0005","17.0929","0.0008","24.3215","0.0012","90","","90","","90","","4086.8","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 N2 O6 S -","- C19 H24 N2 O6 S -","- C152 H192 N16 O48 S8 -","8","2","","Rodríguez, Nuria; Romero-Revilla, Jose A.; Fernández-Ibáñez, M. Ángeles; Carretero, Juan C.","Palladium-catalyzed N-(2-pyridyl)sulfonyl-directed C(sp3)‒H γ-arylation of amino acid derivatives","Chemical Science","2013","4","1","175","","10.1039/c2sc21162a","","","1.54178","CuKα","","0.0753","0.0546","","","0.1401","0.1548","","","","","","1.042","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514851","13.258","0.0009","20.3837","0.0018","26.4826","0.0017","85.599","0.006","81.344","0.005","81.232","0.006","6982","0.9","100","","100","","","","","","","","synthesised","5","P -1","-P 1","2","","","","- C106 H115 Cl N8 O11 -","- C106 H115 Cl N8 O11 -","- C212 H230 Cl2 N16 O22 -","2","1","","Allain, Clémence; Beer, Paul D.; Faulkner, Stephen; Jones, Michael W.; Kenwright, Alan M.; Kilah, Nathan L.; Knighton, Richard C.; Sørensen, Thomas Just; Tropiano, Manuel","Lanthanide appended rotaxanes respond to changing chloride concentration","Chemical Science","2013","4","1","489","","10.1039/c2sc21614k","","","0.6889","synchrotron","","0.1601","0.1334","","0.3902","0.3575","0.3902","","","","","","1.16","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514852","18.0616","0.0002","14.969","0.0002","18.2262","0.0003","90","","108.69","0.0008","90","","4667.84","0.11","150","","150","","","","105","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C70 H126 Lu4 N16 Na4 O43 -","- C70 H126 Lu4 N16 Na4 O43 -","- C140 H252 Lu8 N32 Na8 O86 -","2","0.5","","Allain, Clémence; Beer, Paul D.; Faulkner, Stephen; Jones, Michael W.; Kenwright, Alan M.; Kilah, Nathan L.; Knighton, Richard C.; Sørensen, Thomas Just; Tropiano, Manuel","Lanthanide appended rotaxanes respond to changing chloride concentration","Chemical Science","2013","4","1","489","","10.1039/c2sc21614k","","","0.71073","MoKα","","0.0723","0.0641","","0.1746","0.168","0.1745","","","","","","0.9954","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1514853","6.06","0.0006","12.255","0.0007","19.535","0.0009","79.509","0.004","81.926","0.006","76.549","0.005","1380.07","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","TTFesterdimer","","","- C26 H16 O5 S8 -","- C26 H16 O5 S8 -","- C52 H32 O10 S16 -","2","1","","Simao, Claudia; Mas-Torrent, Marta; André, Vânia; Duarte, M. Teresa; Veciana, Jaume; Rovira, Concepció","Intramolecular electron transfer in the photodimerisation product of a tetrathiafulvalene derivative in solution and on a surface","Chemical Science","2013","4","1","307","","10.1039/c2sc21134c","","","0.71069","MoKα","","0.3373","0.1673","","","0.4192","0.4702","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515358","7.0069","0.0004","12.8404","0.0007","12.4298","0.0007","90","","92.9276","0.0005","90","","1116.87","0.11","143","2","143","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 Cl2 Ru S -","- C10 H14 Cl2 Ru S -","- C40 H56 Cl8 Ru4 S4 -","4","1","","Camacho-Fernandez, Miguel A.; Yen, Max; Ziller, Joseph W.; Guan, Zhibin","Direct observation of a cationic ruthenium complex for ethylene insertion polymerization","Chemical Science","2013","4","7","2902","","10.1039/c3sc50676b","","","0.71073","MoKα","","0.0163","0.0159","","","0.041","0.0413","","","","","","1.09","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515359","6.8375","0.0003","13.5463","0.0005","12.8712","0.0005","90","","93.878","0.0004","90","","1189.44","0.08","88","2","88","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H20 Ru S -","- C12 H20 Ru S -","- C48 H80 Ru4 S4 -","4","1","","Camacho-Fernandez, Miguel A.; Yen, Max; Ziller, Joseph W.; Guan, Zhibin","Direct observation of a cationic ruthenium complex for ethylene insertion polymerization","Chemical Science","2013","4","7","2902","","10.1039/c3sc50676b","","","0.71073","MoKα","","0.0179","0.0171","","","0.0418","0.0422","","","","","","1.092","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1515360","13.987","0.007","8.17","0.004","24.959","0.012","90","","90","","90","","2852","2","100","2","100","2","","","","","","","Nathalie Busschaert","5","P b c n","-P 2n 2ab","60","","","","- C13 H19 Cl N2 S -","- C13 H19 Cl N2 S -","- C104 H152 Cl8 N16 S8 -","8","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1033","0.0914","","","0.1303","0.1342","","","","","","1.324","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515361","5.2833","0.0005","14.9019","0.0015","18.0119","0.0018","91.957","0.007","95.987","0.007","92.116","0.007","1408.4","0.2","100","2","100","2","","","","","","","Nathalie Busschaert Marco Wenzel","5","P -1","-P 1","2","","","","- C13 H19 N3 O2 S -","- C13 H19 N3 O2 S -","- C52 H76 N12 O8 S4 -","4","2","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0359","0.0321","","","0.0849","0.0874","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515362","7.466","0.003","8.049","0.003","13.472","0.005","82.276","0.009","82.154","0.01","63.734","0.008","716.7","0.5","100","2","100","2","","","","","","","Nathalie Busschaert Marco Wenzel","4","P -1","-P 1","2","","","","- C14 H19 N3 S -","- C14 H19 N3 S -","- C28 H38 N6 S2 -","2","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1143","0.1018","","","0.2625","0.2781","","","","","","1.064","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515363","10.731","0.003","8.475","0.002","16.092","0.004","90","","102.01","0.007","90","","1431.5","0.6","100","2","100","2","","","","","","","Nathalie Busschaert","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H22 N2 S -","- C14 H22 N2 S -","- C56 H88 N8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1123","0.098","","","0.3033","0.3108","","","","","","1.15","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515364","11.0875","0.0008","7.4703","0.0006","37.579","0.003","90","","100.356","0.007","90","","3061.8","0.4","100","2","100","2","","","","","","","Nathalie Busschaert","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H22 N2 O2 S -","- C15 H22 N2 O2 S -","- C120 H176 N16 O16 S8 -","8","2","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1527","0.0864","","","0.2149","0.2537","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515365","13.298","0.008","13.278","0.006","8.673","0.004","90","","91.912","0.018","90","","1530.5","1.4","100","2","100","2","","","","","","","Nathalie Busschaert Stephen Moore","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H19 F3 N2 S -","- C14 H19 F3 N2 S -","- C56 H76 F12 N8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0888","0.0549","","","0.1192","0.1325","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515366","17.3563","0.0008","7.8428","0.0003","21.0265","0.0015","90","","97.599","0.007","90","","2837","0.3","100","2","100","2","","","","","","","Nathalie Busschaert","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H19 Br N2 S -","- C13 H19 Br N2 S -","- C104 H152 Br8 N16 S8 -","8","2","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0523","0.0328","","","0.0662","0.0739","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515367","17.405","0.012","8.732","0.006","17.612","0.012","90","","90","","90","","2677","3","100","2","100","2","","","","","","","Nathalie Busschaert Samuel J. Bradberry","5","P c a 21","P 2c -2ac","29","","","","- C13 H19 F N2 S -","- C13 H19 F N2 S -","- C104 H152 F8 N16 S8 -","8","2","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0822","0.0693","","","0.1303","0.1367","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515368","5.553","0.004","9.157","0.008","30.91","0.03","90","","93.215","0.008","90","","1569","2","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H22 N2 O2 S -","- C15 H22 N2 O2 S -","- C60 H88 N8 O8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0848","0.0724","","","0.1729","0.1805","","","","","","1.187","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515369","8.39","0.01","9.689","0.011","19.62","0.02","93.19","0.02","101.167","0.018","90.09","0.03","1562","3","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","5","P -1","-P 1","2","","","","- C15 H24 N2 O S -","- C15 H24 N2 O S -","- C60 H96 N8 O4 S4 -","4","2","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1467","0.097","","","0.1868","0.2111","","","","","","1.151","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515370","11.4798","0.0008","8.4051","0.0006","15.6294","0.0011","90","","102.55","0.007","90","","1472.03","0.18","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H19 I N2 S -","- C13 H19 I N2 S -","- C52 H76 I4 N8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0327","0.025","","","0.0541","0.0562","","","","","","1.021","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515371","5.2392","0.0004","11.02","0.0009","14.5788","0.0011","75.946","0.005","79.884","0.006","79.501","0.006","795.2","0.11","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","6","P -1","-P 1","2","","","","- C15 H19 F3 N2 O S -","- C15 H19 F3 N2 O S -","- C30 H38 F6 N4 O2 S2 -","2","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.0376","0.0331","","","0.0878","0.0952","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515372","36.04","0.005","4.347","0.005","9.59","0.005","90","0.005","95.3","0.005","90","0.005","1496","1.9","100","2","100","2","","","","","","","Nathalie Busschaert","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H22 N2 O S -","- C14 H22 N2 O S -","- C56 H88 N8 O4 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.6889","","","0.1509","0.0993","","","0.2443","0.2973","","","","","","0.953","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515373","13.07","0.02","13.28","0.03","8.885","0.018","90","","93.56","0.02","90","","1539","5","100","2","100","2","","","","","","","Nathalie Busschaert","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H24 N2 S -","- C15 H24 N2 S -","- C60 H96 N8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.6889","","","0.1794","0.1039","","","0.2559","0.3229","","","","","","1.075","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515374","22.536","0.005","7.7393","0.0016","9.223","0.002","90","","98.488","0.007","90","","1591","0.6","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H26 N2 S -","- C16 H26 N2 S -","- C64 H104 N8 S4 -","4","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1934","0.0788","","","0.1361","0.1688","","","","","","0.935","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515375","7.756","0.006","10.12","0.007","37.38","0.03","90","","90","","90","","2934","4","100","2","100","2","","","","","","","Nathalie Busschaert Jennifer R. Hiscock","5","P b c a","-P 2ac 2ab","61","","","","- C15 H22 N2 O S -","- C15 H22 N2 O S -","- C120 H176 N16 O8 S8 -","8","1","","Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.","Towards predictable transmembrane transport: QSAR analysis of anion binding and transport","Chemical Science","2013","4","8","3036","","10.1039/c3sc51023a","","","0.71075","MoKα","","0.1142","0.097","","","0.2373","0.2504","","","","","","1.111","","","","has coordinates","176729","2020-10-21","18:00:00",""