# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-06-26T13:56:20+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 'Physical Chemistry Chemical Physics') AND volume = 5 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
"7203851","17.123","0.004","9.373","0.003","18.019","0.004","90","","107.43","0.02","90","","2759.2","1.3","296.2","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C20 H30 Au2 S6 W2 -","- C20 H30 Au2 S6 W2 -","- C80 H120 Au8 S24 W8 -","4","1","","Lang, Jian-Ping; Yu, Hong; Ji, Shun-Jun; Sun, Zhen-Rong","Synthesis, crystal structure and third-order nonlinear optical (NLO) properties of a novel tetranuclear organometallic cluster [(?5?C5Me5)WS3Au]2","Physical Chemistry Chemical Physics","2003","5","22","5127","","10.1039/b308806e","","","0.7107","MoKα","","","0.0476","","","","0.0514","","","","","","1.552","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7204892","12.7989","0.0006","13.3927","0.0007","11.2746","0.0005","94.064","0.002","96.445","0.003","61.588","0.002","1688.74","0.14","296.2","","","","","","","","","","","6","P -1","-P 1","2","(Cu(Me-tri)2)(Ni(dmit)2)2","","","- C60 H42 Cu N6 Ni2 S20 -","- C60 H42 Cu N6 Ni2 S20 -","- C60 H42 Cu N6 Ni2 S20 -","1","0.5","","Sakai, Ken-ichi; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi","The d-L(?)-? type of charge-transfer salt [Cu(Me-tri)2][Ni(dmit)2]2: Interaction between copper(ii) d- and Ni(dmit)2 ?-electrons via�?-conjugated macrocyclic ligandsElectronic supplementary information (ESI) available: crystallographic data in cif format. See http://www.rsc.org/suppdata/cp/b2/b212555b/","Physical Chemistry Chemical Physics","2003","5","11","2469","","10.1039/b212555b","","","0.7107","MoKα","","","0.0613","","","","0.1658","","","","","","1.118","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7222335","24.76","","24.76","","24.76","","90","","90","","90","","15179.3","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na54 (Al54 Si138 O384) (C F Cl3)12.87","","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","1","0.00520833","","Mellot-Draznieks, C.; Rodriguez-Carvajal, J.; Cox, D.E.; Cheetham, A.K.","Adsorption of chlorofluorocarbons in nanoporous solids: a combined powder neutron diffraction and computational study of C F Cl3 in NaY zeolite","Physical Chemistry Chemical Physics","2003","5","","1882","1887","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7222416","11.5439","","3.5714","","4.3362","","90","","90","","90","","178.772","","","","","","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","(V0.94 Mo0.06)2 O5","","- Mo0.12 O5 V1.88 -","- Mo0.12 O5 V1.88 -","- Mo0.24 O10 V3.76 -","2","0.25","","Haas, F.; Fuess, H.; Adams, A.H.; Schimanke, G.; Martin, M.; Buhrmester, T.","X-ray absorption and X-ray diffraction studies on molybdenum doped vanadium pentoxide","Physical Chemistry Chemical Physics","2003","5","","4317","4324","","","","","","","","","","","","","","","","","","","","","","has coordinates","159898","2020-10-21","18:00:00",""