# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-07T12:20:38+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 volume = 57 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
"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",""