# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T14:54:01+02:00
# 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 'The Journal of Physical Chemistry A') AND volume = 106 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
"1507419","25.124","0.002","14.94","0.0013","19.533","0.002","90","","93.72","0.002","90","","7316.3","1.1","110","2","110","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","Sc3N@C78.Co(OEP).1.5benzene.0.3CHCl3","","","- C123.3 H53.3 Cl0.9 Co N5 Sc3 -","- C123.3 H53.3 Cl0.9 Co N5 Sc3 -","- C493.2 H213.2 Cl3.6 Co4 N20 Sc12 -","4","0.5","","Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.","Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)","The Journal of Physical Chemistry A","2002","106","51","12356","","10.1021/jp021882m","","","0.7749","high-intensityx-raybeam","","0.1041","0.0977","","","0.2588","0.2647","","","","","","1.044","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1507420","11.68","0.001","20.5299","0.0018","8.0429","0.0015","90","","90","","90","","1928.6","0.4","143","2","143","2","","","","","","","","7","I b a m","-I 2 2c","72","","","","- C8 H14 F6 N2 O8 S2 Sr -","- C8 H14 F6 N2 O8 S2 Sr -","- C32 H56 F24 N8 O32 S8 Sr4 -","4","0.25","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.71073","MoKα","","0.0371","0.0346","","","0.0907","0.0934","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507421","11.751","0.004","20.78","0.006","8.1345","0.0016","90","","90","","90","","1986.3","1","293","2","293","2","","","","","","","","7","I b a m","-I 2 2c","72","","","","- C8 H14 F6 N2 O8 S2 Sr -","- C8 H14 F6 N2 O8 S2 Sr -","- C32 H56 F24 N8 O32 S8 Sr4 -","4","0.25","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.7107","MoKα","","0.0553","0.052","","","0.1383","0.1445","","","","","","1.155","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507422","8.4221","0.0013","11.5766","0.0016","18.42","0.003","90","","93.263","0.012","90","","1793","0.5","143","2","143","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C6 H12 F6 O8 S4 Sr -","- C6 H12 F6 O8 S4 Sr -","- C24 H48 F24 O32 S16 Sr4 -","4","0.5","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.71073","MoKα","","0.1036","0.0919","","","0.2559","0.2626","","","","","","1.179","","","","has coordinates","176729","2020-10-21","18:00:00",""