# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T17:45:37+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 Molecular Structure') AND volume = 1003 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
"1513163","6.925","0.002","6.967","0.002","11.48","0.003","83.184","0.008","74.285","0.008","70.771","0.008","503.2","0.2","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H6 O8 S -","- C7 H6 O8 S -","- C14 H12 O16 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0933","0.0842","","","0.2203","0.2337","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513164","7.1585","0.0011","9.3512","0.0015","35.924","0.006","90","","90.216","0.005","90","","2404.8","0.7","199","2","199","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C21 H21 N3 O13 S2 -","- C21 H21 N3 O13 S2 -","- C84 H84 N12 O52 S8 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0592","0.0414","","","0.1215","0.1393","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513165","8.128","0.002","8.591","0.003","9.713","0.003","64.322","0.006","86.766","0.009","81.477","0.009","604.5","0.3","199","2","199","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H12 N2 O7 S -","- C9 H12 N2 O7 S -","- C18 H24 N4 O14 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0698","0.0513","","","0.1239","0.1307","","","","","","1.409","","","","has coordinates","176729","2020-10-21","18:00:00",""