# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-04T10:47:08+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 'Faraday Discussions') AND volume = 135 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
"7202466","7.2297","0.0005","7.5933","0.0005","14.498","0.0009","90","","99.15","0.03","90","","785.77","0.11","105","2","105","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tetrathiafulvalene-p-chloranil","Tetrathiafulvalene-p-chloranil","","- C12 H4 Cl4 O2 S4 -","- C12 H4 Cl4 O2 S4 -","- C24 H8 Cl8 O4 S8 -","2","0.5","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0286","0.0141","","","0.0187","0.0257","","","","","","0.87","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202467","7.1999","0.001","7.5556","0.0009","14.4798","0.001","90","","98.511","0.01","90","","779.02","0.15","15","2","15","2","","","","","","","","5","P 1 n 1 (a,b+1/4,c)","P -2yabc","7","tetrathiafulvalene-p-chloranil","tetrathiafulvalene-p-chloranil","","- C12 H4 Cl4 O2 S4 -","- C12 H4 Cl4 O2 S4 -","- C24 H8 Cl8 O4 S8 -","2","","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0235","0.0152","","","0.0138","0.0201","","","","","","0.75","","","","has coordinates","208204","2020-10-21","18:00:00",""
"7202468","8.3101","0.0003","12.78","0.0003","7.9582","0.0001","99.627","0.003","95.906","0.003","101.083","0.003","809.74","0.04","100","2","100","2","","","","","","","","3","P -1","-P 1","2","Tetrathiafulvalene","Tetrathiafulvalene","","- C6 H4 S4 -","- C6 H4 S4 -","- C24 H16 S16 -","4","2","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.074","0.0142","","","0.0112","0.019","","","","","","0.9","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202469","8.5745","0.0008","5.6898","0.0005","8.7004","0.0008","90","","105.952","0.008","90","","408.12","0.07","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","chloranil","chloranil","","- C6 Cl4 O2 -","- C6 Cl4 O2 -","- C12 Cl8 O4 -","2","0.5","","Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte","On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA","Faraday Discussions","2007","135","","217","","10.1039/b606642a","","","0.71073","MoKα","","0.0395","0.0167","","","0.0137","0.0162","","","","","","0.77","","","","has coordinates","180355","2020-10-21","18:00:00",""