# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T06:22:24+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 = 36 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
"1507230","5.714","0.002","16.601","0.007","17.899","0.007","108.577","0.007","98.008","0.008","97.567","0.008","1565.4","1.1","120","2","293","2","","","","","","","","3","P -1","-P 1","2","","1,4-Bis(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctylbenzene","","- C34 H58 O4 -","- C34 H58 O4 -","- C68 H116 O8 -","2","1","","Krebs, Frederik C.; Jørgensen, Mikkel","High Carrier Mobility in a Series of New Semiconducting PPV-Type Polymers","Macromolecules","2003","36","12","4374","","10.1021/ma025893p","","","0.71073","MoKα","","0.2269","0.0689","","","0.1564","0.2092","","","","","","0.878","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507231","11.1276","0.0008","12.5644","0.0009","18.1209","0.0013","106.305","0.001","99.974","0.001","90.573","0.001","2390.3","0.3","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H22 Si -","- C32 H22 Si -","- C128 H88 Si4 -","4","2","","Chen, Junwu; Peng, Han; Law, Charles C. W.; Dong, Yuping; Lam, Jacky W. Y.; Williams, Ian D.; Tang, Ben Zhong","Hyperbranched Poly(phenylenesilolene)s: Synthesis, Thermal Stability, Electronic Conjugation, Optical Power Limiting, and Cooling-Enhanced Light Emission","Macromolecules","2003","36","12","4319","","10.1021/ma034012r","","","0.71073","MoKα","","0.0718","0.0474","","","0.0746","0.0816","","","","","","0.883","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507232","11.315","0.002","11.753","0.002","14.41","0.003","103.165","0.003","101.826","0.003","117.102","0.003","1552.2","0.5","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C29.5 H24 B F15 O4 -","- C29.5 H19 B F15 O4 -","- C59 H38 B2 F30 O8 -","2","1","","Chakraborty, Debashis; Rodriguez, Antonio; Chen, Eugene Y.-X.","Catalytic Ring-Opening Polymerization of Propylene Oxide by Organoborane and Aluminum Lewis Acids","Macromolecules","2003","36","15","5470","","10.1021/ma034050a","","","0.71073","MoKα","","0.0891","0.0656","","","0.1895","0.21","","","","","","0.902","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507233","13.424","0.002","26.445","0.004","12.5276","0.0019","90","","105.431","0.003","90","","4287","1.1","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C45 H12 B2 F26 O4 -","- C45 H12 B2 F26 O4 -","- C180 H48 B8 F104 O16 -","4","1","","Chakraborty, Debashis; Rodriguez, Antonio; Chen, Eugene Y.-X.","Catalytic Ring-Opening Polymerization of Propylene Oxide by Organoborane and Aluminum Lewis Acids","Macromolecules","2003","36","15","5470","","10.1021/ma034050a","","","0.71073","MoKα","","0.0775","0.0462","","","0.1012","0.114","","","","","","0.968","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507234","21.2475","0.0015","8.9428","0.0004","25.4798","0.0018","90","","111.589","0.003","90","","4501.8","0.5","173","2","173","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C45 H64 I2 N2 Ni O5 -","- C45 H63.068 I2 N2 Ni O5 -","- C180 H252.272 I8 N8 Ni4 O20 -","4","1","","Leung, Alfred C. W.; Chong, Jonathan H.; Patrick, Brian O.; MacLachlan, Mark J.","Poly(salphenyleneethynylene)s: A New Class of Soluble, Conjugated, Metal-Containing Polymers","Macromolecules","2003","36","14","5051","","10.1021/ma034229l","","","0.71069","MoKα","","0.0753","0.0377","","","0.0725","0.0807","","","","","","0.876","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507235","12.679","0.009","10.317","0.006","14.49","0.01","90","","110.65","0.04","90","","1774","2","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C14 H21 Cl3 N2 Ti -","- C14 H21 Cl3 N2 Ti -","- C56 H84 Cl12 N8 Ti4 -","4","1","","Liguori, Dario; Centore, Roberto; Tuzi, Angela; Grisi, Fabia; Sessa, Irene; Zambelli, Adolfo","Titanium Monoamidinate−MAO Catalysts: Some Information about Active Species and Stereochemical Polymerization Mechanisms","Macromolecules","2003","36","15","5451","","10.1021/ma034249n","","x-ray","0.71069","Mokα","","0.0775","0.0391","","","0.084","0.0965","","","","","","1.016","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507236","8.901","0.004","13.7","0.02","15.42","0.05","90","","98.94","0.1","90","","1858","7","293","2","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 Cl3 F5 N2 Ti -","- C13 H14 Cl3 F5 N2 Ti -","- C52 H56 Cl12 F20 N8 Ti4 -","4","1","","Liguori, Dario; Centore, Roberto; Tuzi, Angela; Grisi, Fabia; Sessa, Irene; Zambelli, Adolfo","Titanium Monoamidinate−MAO Catalysts: Some Information about Active Species and Stereochemical Polymerization Mechanisms","Macromolecules","2003","36","15","5451","","10.1021/ma034249n","","x-ray","0.71069","MoKα","","0.0612","0.0459","","","0.1235","0.1355","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507237","10.616","0.009","10.874","0.004","11.685","0.005","90","","96.28","0.08","90","","1340.8","1.4","293","2","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H17 Cl3 N2 Ti -","- C8 H17 Cl3 N2 Ti -","- C32 H68 Cl12 N8 Ti4 -","4","1","","Liguori, Dario; Centore, Roberto; Tuzi, Angela; Grisi, Fabia; Sessa, Irene; Zambelli, Adolfo","Titanium Monoamidinate−MAO Catalysts: Some Information about Active Species and Stereochemical Polymerization Mechanisms","Macromolecules","2003","36","15","5451","","10.1021/ma034249n","","x-ray","0.71069","Mokα","","0.0383","0.0308","","","0.0821","0.086","","","","","","1.103","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507238","9.809","0.005","14.264","0.003","15.625","0.007","90","","101.43","0.07","90","","2142.8","1.6","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H27 Cl3 N2 O Ti -","- C17 H27 Cl3 N2 O Ti -","- C68 H108 Cl12 N8 O4 Ti4 -","4","1","","Liguori, Dario; Centore, Roberto; Tuzi, Angela; Grisi, Fabia; Sessa, Irene; Zambelli, Adolfo","Titanium Monoamidinate−MAO Catalysts: Some Information about Active Species and Stereochemical Polymerization Mechanisms","Macromolecules","2003","36","15","5451","","10.1021/ma034249n","","x-ray","0.71069","MoKα","","0.0864","0.0465","","","0.1249","0.1418","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507239","9.65","0.0019","12.945","0.003","13.57","0.003","90","","90","","90","","1695.2","0.6","297","1","297","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2","1,1'-bis(1-methylbenzimidazol-2-yl) -1''-(methoxy)ethane","","- C19 H20 N4 O -","- C19 H20 N4 O -","- C76 H80 N16 O4 -","4","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71073","MoKα","","0.0436","0.0341","","","0.089","0.095","","","","","","1","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507240","10.2808","0.0005","19.4888","0.001","13.1128","0.0006","90","","100.391","0.004","90","","2584.2","0.2","297","2","297","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","3b","1,1'-bis(1-butylbenzimidazol-2-yl) pentane","","- C27 H36 N4 -","- C27 H36 N4 -","- C108 H144 N16 -","4","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71073","MoKα","","0.0868","0.0598","","","0.16","0.1851","","","","","","1","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507241","14.036","0.001","16.258","0.001","17.012","0.001","90","","90","","90","","3882.1","0.4","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","5","[1,1'-bis(1-methylbenzimidazol-2-yl) -1''-(methoxy)ethane]copper(II) dichloride","","- C19 H20 Cl2 Cu N4 O -","- C19 H20 Cl2 Cu N4 O -","- C152 H160 Cl16 Cu8 N32 O8 -","8","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71073","MoKα","","0.0845","0.0418","","","0.0966","0.1049","","","","","","1","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507242","9.195","0.0007","10.6666","0.0009","11.7048","0.001","68.734","0.006","72.373","0.007","76.602","0.006","1009.95","0.15","296","1","296","1","","","","","","","","6","P -1","-P 1","2","5-H2O","[[1,1'-bis(1-methylbenzimidazol-2-yl) -1''-(methoxy)ethane]copper(II) dichloride] water","","- C19 H22 Cl2 Cu N4 O2 -","- C19 H22 Cl2 Cu N4 O2 -","- C38 H44 Cl4 Cu2 N8 O4 -","2","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71073","MoKα","","0.0406","0.0363","","","0.1015","0.1058","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507243","13.54","0.002","14.597","0.002","13.972","0.002","90","","97.63","0.02","90","","2737","0.7","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","6b","[1,1'-bis(1-butylbenzimidazol-2-yl) pentane]copper(II) dichloride","","- C27 H36 Cl2 Cu N4 -","- C27 H36 Cl2 Cu N4 -","- C108 H144 Cl8 Cu4 N16 -","4","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71069","MoKα","","0.1948","0.0981","","","0.1452","0.1689","","","","","","1","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507244","16.25","0.004","15.629","0.008","14.067","0.005","90","0.03","109.01","0.03","90","0.03","3378","2","294","2","294","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","[(rac 2,2'-bis[2-(1-ethyl benzimidazol-2-yl)]biphenyl)copper(II) dichloride] 1,2-dichlorobenzene","","- C36 H30 Cl4 Cu N4 -","- C36 H30 Cl4 Cu N4 -","- C144 H120 Cl16 Cu4 N16 -","4","1","","Stibrany, Robert T.; Schulz, Donald N.; Kacker, Smita; Patil, Abhimanyu O.; Baugh, Lisa S.; Rucker, Steven P.; Zushma, Stephen; Berluche, Enock; Sissano, Joseph A.","Polymerization and Copolymerization of Olefins and Acrylates by Bis(benzimidazole) Copper Catalysts","Macromolecules","2003","36","23","8584","","10.1021/ma034548c","","","0.71073","MoKα","","0.1588","0.0571","","","0.1146","0.1279","","","","","","1.013","","","","has coordinates","176729","2020-10-21","18:00:00",""