# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T07:43:39+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 'Metallomics : integrated biometal science') 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
"1515948","25.394","0.002","7.3361","0.0007","6.313","0.0006","90","","98.11","0.002","90","","1164.31","0.18","100","2","100","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C28 H26 N2 O4 Ti -","- C28 H26 N2 O4 Ti -","- C56 H52 N4 O8 Ti2 -","2","0.5","","Claffey, James; Deally, Anthony; Gleeson, Brendan; Hogan, Megan; Méndez, Luis Miguel Menéndez; Müller-Bunz, Helge; Patil, Siddappa; Wallis, Denise; Tacke, Matthias","Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity studies.","Metallomics : integrated biometal science","2009","1","6","511","517","10.1039/b911753a","","","0.71073","MoKα","","0.0376","0.0363","","","0.0832","0.0838","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515949","14.6085","0.001","7.9381","0.0006","21.7937","0.0015","90","","98.048","0.001","90","","2502.4","0.3","170","2","170","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H26 N2 O2 S2 Ti -","- C28 H26 N2 O2 S2 Ti -","- C112 H104 N8 O8 S8 Ti4 -","4","0.5","","Claffey, James; Deally, Anthony; Gleeson, Brendan; Hogan, Megan; Méndez, Luis Miguel Menéndez; Müller-Bunz, Helge; Patil, Siddappa; Wallis, Denise; Tacke, Matthias","Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity studies.","Metallomics : integrated biometal science","2009","1","6","511","517","10.1039/b911753a","","","0.71073","MoKα","","0.0393","0.0351","","","0.0883","0.0914","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""