# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T10:31:34+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 'Physical chemistry chemical physics : PCCP') AND volume = 8 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
"7203146","10.636","0.001","17.24","0.001","34.915","0.001","90","","96.66","0.001","90","","6359","0.7","150","0.1","150","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C23.33 H21.33 Cl0.67 I O0.33 P -","- C23.3333 H20.6667 Cl0.666667 I O0.333333 P -","- C280 H248 Cl8 I12 O4 P12 -","12","3","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0692","0.0434","","","0.1103","0.1188","","","","","","1.049","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203147","14.354","0.001","11.207","0.001","17.548","0.001","90","","90","","90","","2822.9","0.4","150","0.1","150","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C13 H18 I O P -","- C13 H16 I O P -","- C104 H128 I8 O8 P8 -","8","1","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0641","0.0459","","","0.1314","0.1421","","","","","","1.051","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203148","19.007","0.001","10.697","0.001","20.438","0.001","90","","104.57","0.001","90","","4021.8","0.5","150","0.1","150","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H18 Cl2 I P -","- C20 H18 Cl2 I P -","- C160 H144 Cl16 I8 P8 -","8","2","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0496","0.0318","","","0.0699","0.075","","","","","","1.005","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203250","16.2521","0.0007","16.252","","15.5357","0.0007","90","","90","","90","","4103.4","0.3","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","5,10,15,20-Tetrakis(5'-methyl-2'-thienyl)porphyrin bis(trifluoroacetate)","","","- C44 H32 F6 N4 O4 S4 -","- C44 H32 F6 N4 O4 S4 -","- C176 H128 F24 N16 O16 S16 -","4","1","","Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy","Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.","Physical chemistry chemical physics : PCCP","2006","8","20","2402","2412","10.1039/b600010j","","","0.71073","MoKα","","0.0777","0.0775","","","0.1824","0.1825","","","","","","1.162","","","","has coordinates,has disorder","180363","2020-10-21","18:00:00",""