# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-09-19T20:40:55+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 'Journal of chemical theory and computation') AND volume = 13 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
"1546953","16.3124","0.0008","13.3301","0.0007","11.8532","0.0006","90","","109.949","0.002","90","","2422.8","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H25 Cl4 N2 Rh -","- C24 H25 Cl4 N2 Rh -","- C96 H100 Cl16 N8 Rh4 -","4","1","","Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto","DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.","Journal of chemical theory and computation","2017","13","8","3898","3910","10.1021/acs.jctc.7b00139","","","0.71073","MoKα","","0.0405","0.0369","","","0.0902","0.0926","","","","","","1.08","","","","has coordinates","200265","2020-10-21","18:00:00",""