# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-03-14T03:06:19+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 'Chemical Physics Letters') AND volume = 653 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
"8000229","18.5264","0.001","17.9056","0.001","8.901","0.0005","90","","114.856","0.001","90","","2679.2","0.3","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","hexa-aqua-nickel(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate","","- C16 H38 N4 Ni O12 S2 -","- C16 H38 N4 Ni O12 S2 -","- C64 H152 N16 Ni4 O48 S8 -","4","0.5","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin","First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties.","Chemical Physics Letters","2016","653","0","54","59","10.1016/j.cplett.2016.04.059","","","0.71073","MoKα","","0.0447","0.0328","","","0.084","0.0895","","","","","","1.034","","","","has coordinates,has Fobs","301880","2025-08-22","23:45:41",""
"8000230","18.5729","0.0013","18.0013","0.0012","8.8812","0.0006","90","","114.882","0.001","90","","2693.7","0.3","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","hexa-aqua-cobalt(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate","","- C16 H38 Co N4 O12 S2 -","- C16 H38 Co N4 O12 S2 -","- C64 H152 Co4 N16 O48 S8 -","4","0.5","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin","First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties.","Chemical Physics Letters","2016","653","0","54","59","10.1016/j.cplett.2016.04.059","","","0.71073","MoKα","","0.0531","0.0344","","","0.0801","0.0895","","","","","","1.027","","","","has coordinates,has Fobs","301880","2025-08-22","23:45:41",""