# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-09T19:19:25+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 Theory and Computation') AND volume = 1 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
"1506342","8.9203","0.0018","12.925","0.003","21.104","0.004","90","","90.521","0.003","90","","2433.1","0.9","110","2","110","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C22 H17 F6 N3 O3 P Re -","- C22 H17 F6 N3 O3 P Re -","- C88 H68 F24 N12 O12 P4 Re4 -","4","1","","Stoyanov, Stanislav R.; Villegas, John M.; Cruz, Arvin J.; Lockyear, Loranelle L.; Reibenspies, Joseph H.; Rillema, D. Paul","Computational and Spectroscopic Studies of Re(I) Bipyridyl Complexes Containing 2,6-Dimethylphenylisocyanide (CNx) Ligand","Journal of Chemical Theory and Computation","2005","1","1","95","","10.1021/ct049956g","","","0.71073","MoKα","","0.0319","0.0279","","","0.0748","0.0868","","","","","","1.184","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""