# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-07T00:27:18+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Chemical & Engineering Data') 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
"1501656","10.323","0.0018","11.261","0.002","16.139","0.003","89.022","0.003","71.794","0.002","66.99","0.002","1628.5","0.5","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H26 Co N15 O -","- C36 H26 Co N15 O -","- C72 H52 Co2 N30 O2 -","2","1","","Li, Bing; Wei, Qing; Yang, Qi; Chen, Sanping; Gao, Shengli","Synthesis, Structure, and Thermophysical Properties of an Energetic Complex Co(3-(2-pyridyl)-5-(3′-pyridyl)-1H-1,2,4-triazole)3·H2O","Journal of Chemical & Engineering Data","2011","56","7","3043","","10.1021/je2000364","","","0.71073","MoKα","","0.1315","0.0633","","","0.1541","0.1971","","","","","","0.956","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502652","10.3425","0.0013","10.3727","0.0013","11.9922","0.0015","110.546","0.002","104.412","0.002","97.464","0.002","1132.8","0.2","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H36 Cd N42 O18 -","- C18 H36 Cd N42 O18 -","- C18 H36 Cd N42 O18 -","1","0.5","","Li, Zhi-Min; Zhang, Jian-Guo; Cui, Yan; Zhang, Tong-Lai; Shu, Yuan-Jie; Sinditskii, Valery P.; Serushkin, Valery V.; Egorshin, Vyacheslav Yu.","A Novel Nitrogen-Rich Cadmium Coordination Compound Based on 1,5-Diaminotetrazole: Synthesis, Structure Investigation, and Thermal Properties","Journal of Chemical & Engineering Data","2010","55","9","3109","","10.1021/je100001b","","","0.71073","MoKα","","0.0285","0.0268","","","0.0683","0.0696","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508512","12.1108","0.0003","14.3211","0.0003","10.3258","0.0003","90","","90","","90","","1790.91","0.08","150","1","150","1","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C24 H12 B F N6 -","- C24 H12 B F N6 -","- C96 H48 B4 F4 N24 -","4","0.5","","Fulford, Mabel V.; Jaidka, Damish; Paton, Andrew S.; Morse, Graham E.; Brisson, Emma R. L.; Lough, Alan J.; Bender, Timothy P.","Crystal Structures, Reaction Rates, and Selected Physical Properties of Halo-Boronsubphthalocyanines (Halo = Fluoride, Chloride, and Bromide)","Journal of Chemical & Engineering Data","2012","57","10","2756","","10.1021/je3005112","","","0.71073","MoKα","","0.0507","0.0382","","","0.0896","0.0985","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508513","12.0161","0.0004","15.0606","0.0005","10.4064","0.0005","90","","90","","90","","1883.24","0.13","150","1","150","1","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C24 H12 B Br N6 -","- C24 H12 B Br N6 -","- C96 H48 B4 Br4 N24 -","4","0.5","","Fulford, Mabel V.; Jaidka, Damish; Paton, Andrew S.; Morse, Graham E.; Brisson, Emma R. L.; Lough, Alan J.; Bender, Timothy P.","Crystal Structures, Reaction Rates, and Selected Physical Properties of Halo-Boronsubphthalocyanines (Halo = Fluoride, Chloride, and Bromide)","Journal of Chemical & Engineering Data","2012","57","10","2756","","10.1021/je3005112","","","0.71073","MoKα","","0.1142","0.0559","","","0.0994","0.1191","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1520670","19.7826","0.0011","11.0872","0.0005","30.0405","0.0017","90","","95.85","0.006","90","","6554.6","0.6","151","0.1","151","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C44 H28 O14 -","- C44 H28 O14 -","- C352 H224 O112 -","8","2","","Cheuk, Dominic; Khamar, Dikshitkumar; McArdle, Patrick; Rasmuson, Åke C.","Solid Forms, Crystal Habits, and Solubility of Danthron","Journal of Chemical & Engineering Data","2015","60","7","2110","","10.1021/acs.jced.5b00192","","","0.71073","mokα","","0.1534","0.0858","","","0.2588","0.3247","","","","","","1.037","","","","has coordinates","152861","2020-10-21","18:00:00",""
"1540709","6.6911","0.0015","10.822","0.002","12.259","0.003","85.174","0.004","76.655","0.004","84.714","0.004","858.2","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C9 H10 N18 O4 -","- C9 H10 N18 O4 -","- C18 H20 N36 O8 -","2","1","","Li, Xin; Liu, Xiangyu; Zhang, Sheng; Wu, Haipeng; Wang, Bozhou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli","A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property","Journal of Chemical & Engineering Data","2016","61","1","207","","10.1021/acs.jced.5b00458","","","0.71073","MoKα","","0.1612","0.1096","","","0.2395","0.2635","","","","","","1.023","","","","has coordinates","175790","2020-10-21","18:00:00",""