# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-06T21:12:12+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 'Journal of Molecular Structure') AND volume = 1036 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
"1513054","7.022","0.002","8.236","0.002","8.684","0.002","63.397","0.009","85.326","0.009","85.478","0.009","447.1","0.2","200","2","200","2","","","","","","","","5","P -1","-P 1","2","4-(2-chloroethyl)morpholinium hydrochloride","","","- C6 H13 Cl2 N O -","- C6 H13 Cl2 N O -","- C12 H26 Cl4 N2 O2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0537","0.0411","","","0.1066","0.1127","","","","","","1.269","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513055","7.078","0.002","8.035","0.002","17.775","0.006","90","","90","","90","","1010.9","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","1-(2-chloroethyl)piperidinium chloride","","","- C7 H15 Cl2 N -","- C7 H16 Cl2 N -","- C28 H64 Cl8 N4 -","4","0.5","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0771","0.0574","","","0.1671","0.1753","","","","","","1.791","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513056","7.1481","0.0016","8.076","0.002","18.627","0.005","90","","90","","90","","1075.3","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","1-(3-chlorpropyl)piperidinium chloride","","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C28 H12 Cl8 N4 -","4","0.5","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.1004","0.0936","","","0.3033","0.3182","","","","","","1.481","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513057","13.526","0.002","15.045","0.002","16.533","0.003","90","","90","","90","","3364.4","0.9","202","2","202","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","1-(2-chloroethyl)piperidinium 5-sulfosalicylicilate","","","- C14 H20 Cl N O6 S -","- C14 H20 Cl N O6 S -","- C112 H160 Cl8 N8 O48 S8 -","8","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0912","0.0752","","","0.1959","0.2123","","","","","","1.174","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513058","8.598","0.003","13.739","0.005","14.788","0.006","90","","90","","90","","1746.9","1.1","290","2","290","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","1-(3-chlorpropyl)piperidinium 5-sulfosalicylicilate","","","- C15 H22 Cl N O6 S -","- C15 H22 Cl N O6 S -","- C60 H88 Cl4 N4 O24 S4 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.1008","0.0886","","","0.205","0.2139","","","","","","1.02","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513059","8.644","0.002","9.085","0.003","11.673","0.004","104.782","0.008","104.882","0.009","105.085","0.008","802.9","0.4","291","2","291","2","","","","","","","","6","P -1","-P 1","2","1-(2-chloroethyl)pyrrolidinium 5-sulfosalicylicilate","","","- C13 H18 Cl N O6 S -","- C13 H18 Cl N O6 S -","- C26 H36 Cl2 N2 O12 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0938","0.0851","","","0.2578","0.2666","","","","","","1.547","","","","has coordinates","301776","2025-08-18","14:47:42",""