# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-19T00:46:38+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 'Macromolecules') AND volume = 46 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
"1508832","21.4407","0.0004","21.4407","0.0004","15.4535","0.0003","90","","90","","90","","7104","0.2","120","2","120","2","","","","","","","","4","P 4/n :2","-P 4a","85","","","","- C56 H120 O12 Si8 -","- C56 H120 O12 Si8 -","- C224 H480 O48 Si32 -","4","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.71073","MoKα","","0.0981","0.0519","","","0.0973","0.1173","","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508833","8.5414","0.001","8.9275","0.0012","23.11","0.003","84.579","0.006","87.068","0.007","89.294","0.008","1752","0.4","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C56 H120 O12 Si8 -","- C56 H120 O12 Si8 -","- C56 H120 O12 Si8 -","1","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.71073","MoKα","","0.2561","0.1423","","","0.1688","0.2052","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508834","9.5947","0.0009","9.6312","0.0008","13.6739","0.0013","75.877","0.006","80.373","0.004","80.569","0.005","1198.09","0.19","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H72 O12 Si8 -","- C32 H72 O12 Si8 -","- C32 H72 O12 Si8 -","1","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.71073","MoKα","","0.1123","0.0599","","","0.1185","0.1372","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508835","26.4815","0.0005","26.4815","0.0005","15.6221","0.0005","90","","90","","90","","10955.3","0.5","120","2","120","2","","","","","","","","4","P 4/n :2","-P 4a","85","","","","- C40 H88 O12 Si8 -","- C40 H88 O12 Si8 -","- C320 H704 O96 Si64 -","8","1","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.71073","MoKα","","0.1519","0.0898","","","0.1982","0.239","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508836","8.5348","0.0002","9.1768","0.0003","25.1451","0.0009","85.506","0.001","84.329","0.002","87.938","0.002","1952.96","0.11","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C64 H136 O12 Si8 -","- C64 H136 O12 Si8 -","- C64 H136 O12 Si8 -","1","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.71073","MoKα","","0.088","0.0698","","","0.1884","0.201","","","","","","1.103","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508837","8.554","0.005","9.232","0.005","30.97","0.018","97.556","0.006","93.843","0.006","97.615","0.006","2394","2","210","2","210","2","","","","","","","","4","P -1","-P 1","2","","","","- C80 H168 O12 Si8 -","- C80 H168 O12 Si8 -","- C80 H168 O12 Si8 -","1","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.6946","synchrotron","","0.1054","0.0773","","","0.2182","0.2419","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508838","8.664","0.004","9.475","0.004","20.486","0.008","78.122","0.004","80.489","0.004","85.953","0.004","1621.9","1.2","210","2","210","2","","","","","","","","4","P -1","-P 1","2","","","","- C48 H104 O12 Si8 -","- C48 H104 O12 Si8 -","- C48 H104 O12 Si8 -","1","0.5","","El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William","X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes","Macromolecules","2013","46","3","988","","10.1021/ma302229v","","","0.6946","synchrotron","","0.0964","0.0602","","","0.1611","0.1865","","","","","","1.021","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511839","9.4097","0.0008","16.5333","0.0014","17.4411","0.0014","90","","103.276","0.001","90","","2640.9","0.4","132","2","132","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C26.5 H30 Cl3 N O S Ti -","- C26.5 H29.5 Cl3 N O S Ti -","- C106 H118 Cl12 N4 O4 S4 Ti4 -","4","1","","Chen, Zhou; Li, Jun-Fang; Tao, Wen-Jie; Sun, Xiu-Li; Yang, Xiao-Hong; Tang, Yong","Copolymerization of Ethylene with Functionalized Olefins by [ONX] Titanium Complexes","Macromolecules","2013","46","7","2870","","10.1021/ma400283p","","","0.71073","MoKα","","0.0335","0.0278","","","0.0717","0.0771","","","","","","1.015","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512018","14.8694","0.0009","14.9782","0.001","16.7758","0.0011","102.749","0.001","113.644","0.001","93.72","0.001","3288.7","0.4","125","2","125","2","","","","","","","","5","P -1","-P 1","2","(N,N-Bis(3,5-di-tert-butyl-2-benzyloxy)-2-(2-aminoethoxy)ethoxy)aluminum [(tBu-SalAmEE)Al]","","","- C34 H52 Al N O4 -","- C34 H52 Al N O4 -","- C136 H208 Al4 N4 O16 -","4","2","","Reisberg, Solomon H.; Hurley, Harry J.; Mathers, Robert T.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.","Lactide Cyclopolymerization Kinetics, X-ray Structure, and Solution Dynamics of (tBu-SalAmEE)Al and a Cautionary Tale Of Polymetalate Formation","Macromolecules","2013","46","9","3273","","10.1021/ma400046x","","","0.71073","MoKα","","0.1645","0.0707","","","0.1473","0.1809","","","","","","1.014","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1512019","15.7323","0.0007","25.4667","0.0011","11.7586","0.0005","90","","106.335","0.001","90","","4520.9","0.3","125","2","125","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C88 H138 Al4 N2 O8 -","- C88 H138 Al4 N2 O8 -","- C176 H276 Al8 N4 O16 -","2","0.5","","Reisberg, Solomon H.; Hurley, Harry J.; Mathers, Robert T.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.","Lactide Cyclopolymerization Kinetics, X-ray Structure, and Solution Dynamics of (tBu-SalAmEE)Al and a Cautionary Tale Of Polymetalate Formation","Macromolecules","2013","46","9","3273","","10.1021/ma400046x","","","0.71073","MoKα","","0.0709","0.0445","","","0.1081","0.123","","","","","","1.019","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1512020","16.701","0.002","11.1116","0.0014","19.871","0.002","90","","102.454","0.002","90","","3600.8","0.7","296","2","296","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C32 H50 Lu N3 O2 Si2 -","- C32 H50 Lu N3 O2 Si2 -","- C128 H200 Lu4 N12 O8 Si8 -","4","2","","Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang","Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand","Macromolecules","2013","46","9","3257","","10.1021/ma4005549","","","0.71073","MoKα","","0.098","0.0699","","","0.1889","0.2786","","","","","","1.15","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1512021","13.834","0.002","15.388","0.002","39.08","0.005","90","","90","","90","","8319.3","1.9","296","2","296","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C76 H128 N6 O4 Si4 Tm2 -","- C76 H128 N6 O4 Si4 Tm2 -","- C304 H512 N24 O16 Si16 Tm8 -","4","1","","Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang","Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand","Macromolecules","2013","46","9","3257","","10.1021/ma4005549","","","0.71073","MoKα","","0.1066","0.0606","","","0.1224","0.1598","","","","","","1.035","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1512022","11.0086","0.0013","16.54","0.002","19.816","0.002","90","","101.808","0.002","90","","3531.8","0.7","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C32 H50 N3 O2 Sc Si2 -","- C32 H50 N3 O2 Sc Si2 -","- C128 H200 N12 O8 Sc4 Si8 -","4","2","","Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang","Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand","Macromolecules","2013","46","9","3257","","10.1021/ma4005549","","","0.71073","MoKα","","0.0556","0.0483","","","0.1282","0.1359","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512141","6.8031","0.0007","8.5452","0.001","28.068","0.003","94.379","0.003","96.284","0.002","92.234","0.003","1615.3","0.3","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H60 O2 Se -","- C33 H60 O2 Se -","- C66 H120 O4 Se2 -","2","1","","Bedi, Anjan; Senanayak, Satyaprasad P.; Narayan, K. S.; Zade, Sanjio S.","Synthesis of Solution-Processable Poly(cyclopenta[c]selenylvinylene) and Its Charge Transport Properties: Comparative Study with the Thiophene Analogue","Macromolecules","2013","46","15","5943","","10.1021/ma4008219","","","0.71073","MoKα","","0.1548","0.1131","","","0.3242","0.4162","","","","","","1.925","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512264","10.5135","0.0008","8.9204","0.0007","12.3777","0.0009","90","","94.275","0.004","90","","1157.61","0.15","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H28 Br2 N2 O2 -","- C22 H14 Br2 N2 O2 -","- C44 H28 Br4 N4 O4 -","2","0.5","","Cui, Weibin; Wudl, Fred","Dithienylbenzodipyrrolidone: New Acceptor for Donor‒Acceptor Low Band Gap Polymers","Macromolecules","2013","46","18","7232","","10.1021/ma400008h","","","0.71073","MoKα","","0.1013","0.0923","","","0.2701","0.2752","","","","","","3.218","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512265","5.5147","0.0011","9.2059","0.0019","14.389","0.003","71.786","0.007","84.056","0.007","73.638","0.007","665.7","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H34 N2 O2 S2 -","- C30 H12 N2 O2 S2 -","- C30 H12 N2 O2 S2 -","1","0.5","","Cui, Weibin; Wudl, Fred","Dithienylbenzodipyrrolidone: New Acceptor for Donor‒Acceptor Low Band Gap Polymers","Macromolecules","2013","46","18","7232","","10.1021/ma400008h","","","0.71073","MoKα","","0.0995","0.0781","","","0.2015","0.209","","","","","","1.67","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512266","10.5199","0.0004","20.54","0.0007","29.3486","0.0011","90","","98.125","0.001","90","","6278","0.4","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","C8H14[OSSO]Hf(CH2Ph)2","C8H14[OSSO]Hf(CH2Ph)2","","- C70 H94 Hf O2 S2 -","- C70 H94 Hf O2 S2 -","- C280 H376 Hf4 O8 S8 -","4","1","","Nakata, Norio; Toda, Tomoyuki; Matsuo, Tsukasa; Ishii, Akihiko","Controlled Isospecific Polymerization of α-Olefins by Hafnium Complex Incorporating with atrans-Cyclooctanediyl-Bridged [OSSO]-Type Bis(phenolate) Ligand","Macromolecules","2013","46","17","6758","","10.1021/ma401115v","","","0.71073","MoKα","","0.0537","0.039","","","0.0828","0.0896","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512267","8.2715","0.0009","10.4269","0.0014","19.179","0.0018","90","","90","","90","","1654.1","0.3","293","2","293","2","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C24 H14 -","- C24 H14 -","- C96 H56 -","4","1","","Mondal, Snehasish; Chakraborty, Sourav; Bhowmick, Sourav; Das, Neeladri","Synthesis of Triptycene-Based Organosoluble, Thermally Stable, and Fluorescent Polymers: Efficient Host‒Guest Complexation with Fullerene","Macromolecules","2013","46","17","6824","","10.1021/ma401421k","","","1.54184","CuKα","","0.0401","0.037","","","0.0981","0.1017","","","","","","1.078","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512559","13.053","0.003","9.571","0.002","6.0856","0.0015","90","","90","","90","","760.3","0.3","110","2","110","2","","","","","","","","3","P n m a","-P 2ac 2n","62","cyclopentene trithiocarbonate","","","- C6 H8 S3 -","- C6 H8 S3 -","- C24 H32 S12 -","4","0.5","","Darensbourg, Donald J.; Wilson, Stephanie J.; Yeung, Andrew D.","Oxygen/Sulfur Scrambling During the Copolymerization of Cyclopentene Oxide and Carbon Disulfide: Selectivity for Copolymer vs Cyclic [Thio]carbonates","Macromolecules","2013","46","20","8102","","10.1021/ma4015438","","","0.71073","MoKα","","0.0275","0.0249","","","0.0718","0.0727","","","","","","1.123","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513093","12.577","0.005","16.012","0.006","16.519","0.006","90","","90","","90","","3327","2","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 Cl3 N3 O2 Sc -","- C31 H39 Cl3 N3 O2 Sc -","- C124 H156 Cl12 N12 O8 Sc4 -","4","1","","Pan, Yu; Xu, Tieqi; Fu, Song; Yang, Guan-Wen; Lu, Xiao-Bing","Remarkable Stereochemistry Control in the Polymerization of α-Olefins Using a Simple Scandium Catalyst System","Macromolecules","2013","46","22","8790","","10.1021/ma401840f","","","0.71073","MoKα","","0.1332","0.0832","","","0.2243","0.2648","","","","","","1.044","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1513094","15.6129","0.0018","13.1749","0.0015","15.98","0.003","90","","118.365","0.001","90","","2892.4","0.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H36 Cl2 O3 Sc -","- C26 H36 Cl2 O3 Sc -","- C104 H144 Cl8 O12 Sc4 -","4","0.5","","Pan, Yu; Xu, Tieqi; Fu, Song; Yang, Guan-Wen; Lu, Xiao-Bing","Remarkable Stereochemistry Control in the Polymerization of α-Olefins Using a Simple Scandium Catalyst System","Macromolecules","2013","46","22","8790","","10.1021/ma401840f","","","0.71073","MoKα","","0.0417","0.0371","","","0.1181","0.1229","","","","","","1.064","","","","has coordinates,has disorder","198633","2020-10-21","18:00:00",""
"1513095","6.6801","0.0003","11.517","0.0004","11.5244","0.0005","99.111","0.002","105.013","0.002","101.559","0.002","818.02","0.06","100","","100","","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C30 H40 S8 -","- C30 H40 S8 -","- C30 H40 S8 -","1","0.5","","Schneider, Julia A.; Dadvand, Afshin; Wen, Wen; Perepichka, Dmitrii F.","Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via Alkylsulfanyl and Alkylsulfonyl Substituents","Macromolecules","2013","46","23","9231","","10.1021/ma402018n","","","1.54178","CuKα","","0.0475","0.0436","","","0.1191","0.1245","","","","","","1.045","","","","has coordinates","176729","2020-10-21","18:00:00",""