# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T19:17:57+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 'Spectrochimica Acta A, Molecular Spectroscopy') 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
"1004070","13.905","0.008","9.952","0.005","7.185","0.005","90","","90","","90","","994.3","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","DIPOTASSIUM PENTACHLOROAQUAINDATE","","- Cl5 H2 In K2 O -","- Cl5 H2 In K2 O -","- Cl20 H8 In4 K8 O4 -","4","0.5","","Wignacourt, J P; Lorriaux-Rubbens, A; Barbier, P; Mairesse, G; Wallart, F","Structural stdudy of K~2~ In Cl~5~, H~2~ O by X-Ray, Raman and IR spectroscopies","Spectrochimica Acta A, Molecular Spectroscopy","1980","36","","403","411","10.1016/0584-8539(80)80153-X","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1529827","6.308","","8.317","","12.758","","90","","98.4","","90","","662.151","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(N H4)2 P O3 F H2 O","","- F H10 N2 O4 P -","- F H10 N2 O4 P -","- F4 H40 N8 O16 P4 -","4","1","","Durand, J.; Beys, L.; le Cot, L.; Hillaire, P.; Aleonard, S.","Etude structurale de (N H4)2 P O3 F, H2 O a 120 K par diffraction des rayons X et spectroscopie Raman entre 293 et 83 K","Spectrochimica Acta A, Molecular Spectroscopy","1978","34","","123","127","","","","","","","","","","","","","","","","","","","","","","has coordinates","301777","2025-08-18","15:08:08",""