# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-18T14:20:38+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 'Powder Diffraction') AND volume = 25 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
"1500024","8.8749","0.0003","16.4118","0.0007","7.1373","0.0003","90","","93.8031","0.001","90","","1037.28","0.07","293","","293","","","","","","","","www.serateclab.com","5","P 1 21/n 1","-P 2yn","14","bethanechol chloride","","","- C7 H17 Cl N2 O2 -","- C7 H17 Cl N2 O2 -","- C28 H68 Cl4 N8 O8 -","4","1","","Armel Le Bail","<i>Ab initio</i> structure determination of bethanechol chloride","Powder Diffraction","2010","25","","","","","powder diffraction","","1.54056","CuKα","","","","","","","","","3.5799","","","","","","","","has coordinates","287905","2023-11-30","18:01:52",""
"3000001","7.8266","0.0003","13.5847","0.0005","15.6119","0.0006","90","","90","","90","","1659.89","0.11","293","","293","","","","","","","","","6","C m c a","-C 2ac 2","64","Di-μ-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]","","","- C4 H16 F8 O4 S2 Zr2 -","- C4 H16 F8 O4 S2 Zr2 -","- C16 H64 F32 O16 S8 Zr8 -","4","","","Youping Gao; Armel Le Bail","Di-mu-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]","Powder Diffraction","2010","25","","329","","10.1154/1.3499814","powder diffraction","","1.5418","CuKα","","","","","","","","","4.7283","23.6","","","","","","","has coordinates","198633","2020-10-21","18:00:00",""