# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-18T08:16:31+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 = 52 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
"1552745","5.1369","0.0003","8.324","0.0006","19.8365","0.001","90.74","0.005","94.177","0.004","96.566","0.005","840.2","0.09","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H13 I2 N2 O -","- C14 H13 I2 N2 O -","- C28 H26 I4 N4 O2 -","2","1","","Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.","Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals","Macromolecules","2019","52","22","8563","","10.1021/acs.macromol.9b00960","","x-ray","0.71073","MoKα","","0.1048","0.0485","","","","0.1405","","","","","","1.0279","","","","has coordinates","246584","2020-10-21","18:00:00",""
"1552746","4.891","0.0002","8.2349","0.0006","20.7211","0.0015","90.726","0.006","96.62","0.005","90.949","0.005","828.81","0.09","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H26 I4 N4 O2 -","- C28 H26 I4 N4 O2 -","- C28 H26 I4 N4 O2 -","1","0.5","","Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.","Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals","Macromolecules","2019","52","22","8563","","10.1021/acs.macromol.9b00960","","x-ray","0.71073","MoKα","","0.1384","0.0866","","","0.209","0.2419","","","","","","1.0394","","","","has coordinates","246584","2020-10-21","18:00:00",""
"1552747","5.144","0.005","14.442","0.005","26.48","0.005","90","0.005","92.445","0.005","90","0.005","1965","2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","C8I2nitrilecocrystal","","","- C36 H32 I4 N6 O2 -","- C36 H32 I4 N6 O2 -","- C72 H64 I8 N12 O4 -","2","0.5","","Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.","Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals","Macromolecules","2019","52","22","8563","","10.1021/acs.macromol.9b00960","","","0.71069","MoKα","","0.0323","0.0275","","","0.0529","0.0547","","","","","","1.124","","","","has coordinates","246584","2020-10-21","18:00:00",""
"1552840","9.738","0.004","7.241","0.003","24.578","0.01","90","","90","","90","","1733.1","1.2","566","2","566","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C9 H6 O2 S2 -","- C9 H6 O2 S2 -","- C72 H48 O16 S16 -","8","1","","Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang","Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells","Macromolecules","2018","52","1","341","","10.1021/acs.macromol.8b02360","","","0.71073","MoKα","","0.1129","0.109","","","0.382","0.3928","","","","","","3.87","","","","has coordinates","227473","2020-10-21","18:00:00",""
"1552841","14.089","0.002","6.7932","0.0013","10.3076","0.0017","90","","124.152","0.005","90","","816.4","0.2","100","","100","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C16 H12 O4 S3 -","- C16 H12 O4 S3 -","- C32 H24 O8 S6 -","2","0.5","","Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang","Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells","Macromolecules","2018","52","1","341","","10.1021/acs.macromol.8b02360","","x-ray","0.71073","MoKα","","0.0231","0.0222","","","0.0563","0.0568","","","","","","1.152","","","","has coordinates","227474","2020-10-21","18:00:00",""
"1552842","6.052","0.003","7.23","0.004","10.735","0.006","72.62","0.02","86.1","0.019","69.463","0.017","419.4","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C9 H6 O2 S2 -","- C9 H6 O2 S2 -","- C18 H12 O4 S4 -","2","1","","Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang","Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells","Macromolecules","2018","52","1","341","","10.1021/acs.macromol.8b02360","","x-ray","0.71073","MoKα","","0.0238","0.0226","","","0.0555","0.0562","","","","","","1.049","","","","has coordinates","227475","2020-10-21","18:00:00",""
"1554176","15.1807","0.0005","19.7102","0.0006","18.0932","0.0007","90","","98.694","0.004","90","","5351.5","0.3","120","0.1","120","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C50 H52 Cl10 N4 O4 Ti2 -","- C50 H52 Cl10 N4 O4 Ti2 -","- C200 H208 Cl40 N16 O16 Ti8 -","4","0.5","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","0.71073","MoKα","","0.0813","0.0541","","","0.0924","0.1014","","","","","","1.088","","","","has coordinates,has disorder","236726","2020-10-21","18:00:00",""
"1554177","12.774","0.0004","20.1276","0.0006","16.5375","0.0004","90","","94.834","0.003","90","","4236.8","0.2","120.01","0.1","120.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C85 H130 Cl2 N2 O8 Ti2 -","- C85 H130 Cl2 N2 O8 Ti2 -","- C170 H260 Cl4 N4 O16 Ti4 -","2","0.5","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","1.54184","CuKα","","0.069","0.0567","","","0.1446","0.1549","","","","","","1.038","","","","has coordinates,has disorder","236728","2020-10-21","18:00:00",""
"1554178","10.3781","0.0002","11.0454","0.0002","20.6189","0.0005","91.943","0.002","100.093","0.002","96.471","0.001","2308.67","0.08","120.01","0.1","120.01","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C49 H74 N O4 Ti -","- C49 H74 N O4 Ti -","- C98 H148 N2 O8 Ti2 -","2","1","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","1.54184","CuKα","","0.0761","0.068","","","0.1763","0.183","","","","","","1.087","","","","has coordinates,has disorder","236730","2020-10-21","18:00:00",""
"1554179","8.246","0.0001","19.127","0.0003","13.8373","0.0002","90","","90.346","0.001","90","","2182.4","0.05","120","0.1","120","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C44 H60 Cl2 N4 O4 Ti2 -","- C44 H60 Cl2 N4 O4 Ti2 -","- C88 H120 Cl4 N8 O8 Ti4 -","2","0.5","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","1.54184","CuKα","","0.0503","0.0482","","","0.1338","0.136","","","","","","1.076","","","","has coordinates","236732","2020-10-21","18:00:00",""
"1554180","15.9365","0.0003","14.9569","0.0002","21.2219","0.0003","90","","90","","90","","5058.47","0.14","120","0.1","120","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C22 H26 Cl5 N2 O3 Ti -","- C22 H26 Cl5 N2 O3 Ti -","- C176 H208 Cl40 N16 O24 Ti8 -","8","1","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","0.71073","MoKα","","0.0575","0.0473","","","0.0869","0.0899","","","","","","1.223","","","","has coordinates,has disorder","236735","2020-10-21","18:00:00",""
"1554181","8.61539","0.00007","15.80257","0.00011","20.58955","0.00017","90","","96.8755","0.0008","90","","2783.01","0.04","120","0.1","120","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C56 H84 Cl2 N4 O7 Ti2 -","- C56 H84 Cl2 N4 O7 Ti2 -","- C112 H168 Cl4 N8 O14 Ti4 -","2","0.5","","Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.","Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes","Macromolecules","2019","52","9","3252","","10.1021/acs.macromol.9b00182","","x-ray","1.54184","CuKα","","0.0507","0.0491","","","0.1365","0.1386","","","","","","1.042","","","","has coordinates","236737","2020-10-21","18:00:00",""
"1554182","18.5813","0.0004","10.9133","0.0002","20.917","0.0004","90","","105.725","0.002","90","","4082.87","0.15","200","","200","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H57 Cl4 Cr N2 O2 -","- C36 H57 Cl4 Cr N2 O2 -","- C144 H228 Cl16 Cr4 N8 O8 -","4","1","","Ambrose, Kenson; Murphy, Jennifer N.; Kozak, Christopher M.","Chromium Amino-bis(phenolate) Complexes as Catalysts for Ring-Opening Polymerization of Cyclohexene Oxide","Macromolecules","2019","52","19","7403","","10.1021/acs.macromol.9b01381","","x-ray","0.71073","MoKα","","0.0672","0.0573","","","0.15","0.1618","","","","","","1.076","","","","has coordinates,has disorder","236739","2020-10-21","18:00:00",""