# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-10-25T08:42:32+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 = 23 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
"7241701","27.8","0.001","27.8","0.001","21.5997","0.0008","90","","90","","120","","14456.7","0.9","100","2","100","","","","","","","","","7","R 3 c :H","R 3 -2""c","161","","","","- C27 H41 Cu F6 N2 O1.5 Sb -","- C27 H41 Cu F6 N2 O1.5 Sb -","- C486 H738 Cu18 F108 N36 O27 Sb18 -","18","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt2 complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]+ species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0412","0.0377","","","0.096","0.0982","","","","","","1.04","","","","has coordinates","261768","2021-02-04","23:31:54",""
"7241702","12.932","0.0005","16.4501","0.0006","24.4593","0.0009","90","","90","","90","","5203.3","0.3","100.01","","100.01","","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C22 H37 Au F6 N O Sb -","- C22 H37 Au F6 N O Sb -","- C176 H296 Au8 F48 N8 O8 Sb8 -","8","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt2 complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]+ species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0349","0.0233","","","0.0427","0.0458","","","","","","1.05","","","","has coordinates","261768","2021-02-04","23:31:55",""
"7241703","8.4439","0.0003","11.196","0.0004","27.3426","0.001","90","","97.227","0.001","90","","2564.38","0.16","100","2","99.99","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C22 H37 Cu F6 N O Sb -","- C22 H37 Cu F6 N O Sb -","- C88 H148 Cu4 F24 N4 O4 Sb4 -","4","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt2 complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]+ species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0216","0.0194","","","0.0449","0.0457","","","","","","1.044","","","","has coordinates","261768","2021-02-04","23:31:55",""
"7242120","7.8843","0.0004","14.5796","0.0006","11.56","0.0004","90","","97.065","0.003","90","","1318.73","0.1","150","2","150","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C23 H34 Br I2 N -","- C23 H34 Br I2 N -","- C46 H68 Br2 I4 N2 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0712","0.048","","","0.0937","0.107","","","","","","1.089","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7242121","17.9505","0.0008","8.6914","0.0004","18.8483","0.0007","90","","90.616","0.004","90","","2940.4","0.2","150","2","150","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C26 H40 Br I2 N -","- C26 H22 Br I2 N -","- C104 H88 Br4 I8 N4 -","4","1","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0785","0.0553","","","0.1564","0.1699","","","","","","1.066","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7242122","9.9332","0.0004","8.8016","0.0004","14.5701","0.0007","90","","98.374","0.004","90","","1260.25","0.1","150","2","150","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C22 H32 Br I2 N -","- C22 H32 Br I2 N -","- C44 H64 Br2 I4 N2 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0943","0.0431","","","0.0628","0.0692","","","","","","0.795","","","","has coordinates","301870","2025-08-22","22:42:00",""
"7242123","4.1533","0.0003","17.1541","0.0016","7.0511","0.0005","90","","95.332","0.007","90","","500.19","0.07","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H4 I2 -","- C10 H4 I2 -","- C20 H8 I4 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0693","0.0434","","","0.065","0.0756","","","","","","1.02","","","","has coordinates","301870","2025-08-22","22:42:00",""