# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-06T18:23:15+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 B') 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
"1507491","5.8784","0.0006","17.3462","0.0015","10.8042","0.0012","90","","92.891","0.008","90","","1100.28","0.19","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C5 H10 F3 Na O5 S -","- C5 H10 F3 Na O5 S -","- C20 H40 F12 Na4 O20 S4 -","4","1","","Rhodes, Christopher P.; Khan, Masood; Frech, Roger","Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length","The Journal of Physical Chemistry B","2002","106","40","10330","","10.1021/jp0141981","","","0.71073","MoKα","","0.0605","0.0514","","0.1457","0.1331","","","","1.053","1.083","1.083","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507492","13.11","0.003","16.496","0.004","19.382","0.003","104.55","0.015","100.628","0.016","111.661","0.015","3587.2","1.5","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H72 F18 Li6 O34 S6 -","- C38 H72 F18 Li6 O34 S6 -","- C76 H144 F36 Li12 O68 S12 -","2","1","","Rhodes, Christopher P.; Khan, Masood; Frech, Roger","Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length","The Journal of Physical Chemistry B","2002","106","40","10330","","10.1021/jp0141981","","","0.71073","MoKα","","0.1135","0.0738","","","0.1791","0.2067","","","","","","1.012","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507493","15.3093","0.0012","9.6185","0.0007","12.6945","0.0013","90","","107.549","0.007","90","","1782.3","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H22 F3 Na O8 S -","- C11 H22 F3 Na O8 S -","- C44 H88 F12 Na4 O32 S4 -","4","1","","Rhodes, Christopher P.; Khan, Masood; Frech, Roger","Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length","The Journal of Physical Chemistry B","2002","106","40","10330","","10.1021/jp0141981","","","0.71073","MoKα","","0.0469","0.0372","","0.1029","0.0958","","","","1.057","1.079","1.079","","","","","has coordinates","176729","2020-10-21","18:00:00",""