# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-02T20:23:19+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 = 2 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
"7203914","13.192","0.003","13.192","0.003","46.149","0.009","90","","90","","120","","6955","3","150","2","150","2","","","","","","","","7","R -3 c :H","-R 3 2""c","167","Co-DAF4","","","- C11.56 H26.43 Al7.35 Co1.65 N1.65 O37.05 P9 -","- C13.2 Al7.35 Co1.65 O37.04 P9 -","- C79.2 Al44.1 Co9.9 O222.24 P54 -","6","0.166667","","Barrett, P. A.; Jones, R. H.","Evidence for ordering of cobalt ions in the microporous solid acid catalyst CoDAF-4 by single crystal X-ray diffraction and resonant X-ray powder diffraction","Physical Chemistry Chemical Physics","2000","2","3","407","","10.1039/a907883e","","","0.71069","MoKα","","0.1128","0.0591","","0.1774","0.1453","","","","0.88","1.226","1.226","","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7203981","13.503","0.001","8.435","0.001","14.839","0.001","90","","112.24","0.01","90","","1564.4","0.3","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H25 N3 O7 S -","- C10 H25 N3 O7 S -","- C40 H100 N12 O28 S4 -","4","1","","Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew","Crystal structure and vibrational spectra of bis(betaine) sulfamate","Physical Chemistry Chemical Physics","2000","2","15","3503","","10.1039/b003284k","","","0.71073","MoKα","","0.0366","0.0327","","","0.0897","0.0954","","","","","","1.077","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7203982","13.467","0.001","8.353","0.001","14.701","0.001","90","","112","0.01","90","","1533.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H25 N3 O7 S -","- C10 H25 N3 O7 S -","- C40 H100 N12 O28 S4 -","4","1","","Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew","Crystal structure and vibrational spectra of bis(betaine) sulfamate","Physical Chemistry Chemical Physics","2000","2","15","3503","","10.1039/b003284k","","","0.71073","MoKα","","0.0307","0.0282","","","0.0763","0.0783","","","","","","1.049","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7204003","15.043","0.004","15.37","0.003","21.872","0.005","90","","90","","90","","5057","2","298","","298","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C20 H28 Cl2 N6 Ni O9 -","- C20 H28 Cl2 N6 Ni O9 -","- C160 H224 Cl16 N48 Ni8 O72 -","8","1","","Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Ciattini, Samuele; Giorgi, Claudia; Paoletti, Piero; Valtancoli, Barbara; Secco, Fernando; Rosaria Tinè, Maria; Venturini, Marcella","Ni(II) and Co(II) complexes with a phenanthroline-containing macrocycle. Thermodynamic, structural and kinetic considerations","Physical Chemistry Chemical Physics","2000","2","21","4864","","10.1039/b004442n","","","1.54178","CuKα","","0.0705","0.0677","","","0.1902","0.1936","","","","","","1.053","","","","has coordinates","180371","2020-10-21","18:00:00",""
"7204010","10.437","0.002","12.707","0.003","12.841","0.003","91.22","0.03","108.34","0.03","111.03","0.03","1491.4","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H12 N2 S -","- C19 H12 N2 S -","- C76 H48 N8 S4 -","4","2","","Borowicz, Paweł; Herbich, Jerzy; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Grampp, Günter","Nature of the lowest triplet states of 4'-substituted N-phenylphenothiazine derivatives","Physical Chemistry Chemical Physics","2000","2","19","4275","","10.1039/b005058j","","","0.71073","MoKα","","0.1759","0.0471","","0.1828","0.1225","","","","1.046","1.204","1.204","","","","","has coordinates","180371","2020-10-21","18:00:00",""
"7221277","9.7405","","9.7405","","7.004","","90","","90","","120","","575.492","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Ca10 (V O4)6 (O H)2","","- Ca10 H2 O26 V6 -","- Ca10 O26 V6 -","- Ca10 O26 V6 -","1","0.0833333","","Bauer Boechat, C.; Eon, J.G.; da Silva San Gil, R.A.; Malta Rossi, A.; de Castro Perez, C.A.","Structure of vanadate in calcium phosphate and vanadate apatite solid solutions","Physical Chemistry Chemical Physics","2000","2","","4225","4230","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""