# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T11:47:41+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 Physical Chemistry A') AND volume = 114 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
"1513167","7.5616","0.0012","13.63","0.003","14.338","0.003","90","","90","","90","","1477.7","0.5","300","2","300","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H18 N2 O8 -","- C14 H18 N2 O8 -","- C56 H72 N8 O32 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Noncentrosymmetric Crystals with Marked Nonlinear Optical Properties","Journal of Physical Chemistry A","2010","114","","5099","5103","10.1021/jp1002758","","","0.71073","MoKα","","0.089","0.0798","","","0.1894","0.1987","","","","","","0.96","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513168","8.0606","0.0007","14.6983","0.0016","23.782","0.002","90","","90","","90","","2817.6","0.5","300","2","300","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","","","- C10 H16 N2 O7 -","- C10 H16 N2 O7 -","- C80 H128 N16 O56 -","8","1","","Ivanova, Bojidarka; Spiteller, Michael","Noncentrosymmetric Crystals with Marked Nonlinear Optical Properties","Journal of Physical Chemistry A","2010","114","","5099","5103","10.1021/jp1002758","","","0.71073","MoKα","","0.0583","0.0477","","","0.1532","0.1638","","","","","","1.309","","","","has coordinates","176729","2020-10-21","18:00:00",""