# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-24T16:09:09+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 Synchrotron Radiation') AND volume = 12 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
"1513327","17.882","0.003","5.4573","0.0003","9.6817","0.0014","90","","104.699","0.008","90","","913.9","0.2","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C5 H10 O -","- C5 H10 O -","- C40 H80 O8 -","8","2","XD5001","Moggach, S. A.; Allan, D. R.; Lozano-Casal, P.; Parsons, S.","High-pressure polymorphism of cyclopentanol (C5H10O): the structure of cyclopentanol phase-V at 1.5 GPa","Journal of Synchrotron Radiation","2005","12","5","590","597","10.1107/S0909049505021461","","","0.6777","synchrotronradiation","","0.0653","0.0487","","0.1278","0.1143","0.1278","","","","","","0.9318","","","","has coordinates","301776","2025-08-18","14:47:43",""
"1513328","5.4203","0.0005","5.4203","0.0005","55.98","0.012","90","","90","","120","","1424.3","0.4","293","","293","","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","L-cystine","L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)","","- C6 H12 N2 O4 S2 -","- C6 H12 N2 O4 S2 -","- C36 H72 N12 O24 S12 -","6","0.5","XD5007","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.","The effect of pressure on the crystal structure of hexagonalL-cystine","Journal of Synchrotron Radiation","2005","12","5","598","607","10.1107/S0909049505019850","","","0.71073","MoKα","","0.0527","0.0476","","0.1054","0.1032","0.1054","","","","","","1.0671","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513329","5.403","0.0001","5.403","0.0001","55.984","0.004","90","","90","","120","","1415.35","0.11","293","","293","","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","L-cystine","L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)","","- C6 H12 N2 O4 S2 -","- C6 H12 N2 O4 S2 -","- C36 H72 N12 O24 S12 -","6","0.5","XD5007","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.","The effect of pressure on the crystal structure of hexagonalL-cystine","Journal of Synchrotron Radiation","2005","12","5","598","607","10.1107/S0909049505019850","","","0.6774","Synchrotron","","0.0376","0.0351","","0.0894","0.085","0.0894","","","","","","1.0582","","","","has coordinates","301776","2025-08-18","14:47:43",""
"1513330","5.3524","0.0002","5.3524","0.0002","55.087","0.014","90","","90","","120","","1366.7","0.4","293","","293","","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","L-cystine","L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)","","- C6 H12 N2 O4 S2 -","- C6 H12 N2 O4 S2 -","- C36 H72 N12 O24 S12 -","6","0.5","XD5007","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.","The effect of pressure on the crystal structure of hexagonalL-cystine","Journal of Synchrotron Radiation","2005","12","5","598","607","10.1107/S0909049505019850","","","0.6774","Synchrotron","","0.0379","0.0356","","0.0891","0.0879","0.0891","","","","","","1.0549","","","","has coordinates","301776","2025-08-18","14:47:43",""
"1513331","5.3141","0.0001","5.3141","0.0001","54.291","0.003","90","","90","","120","","1327.75","0.08","293","","293","","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","L-cystine","L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)","","- C6 H12 N2 O4 S2 -","- C6 H12 N2 O4 S2 -","- C36 H72 N12 O24 S12 -","6","0.5","XD5007","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.","The effect of pressure on the crystal structure of hexagonalL-cystine","Journal of Synchrotron Radiation","2005","12","5","598","607","10.1107/S0909049505019850","","","0.6774","Synchrotron","","0.0519","0.0483","","0.1122","0.1097","0.1122","","","","","","1.0538","","","","has coordinates","301776","2025-08-18","14:47:43",""
"1513332","5.2663","0.0001","5.2663","0.0001","53.549","0.005","90","","90","","120","","1286.15","0.12","293","","293","","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","L-cystine","L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)","","- C6 H12 N2 O4 S2 -","- C6 H12 N2 O4 S2 -","- C36 H72 N12 O24 S12 -","6","0.5","XD5007","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.","The effect of pressure on the crystal structure of hexagonalL-cystine","Journal of Synchrotron Radiation","2005","12","5","598","607","10.1107/S0909049505019850","","","0.6774","Synchrotron","","0.0967","0.0934","","0.2144","0.2112","0.2144","","","","","","1.0884","","","","has coordinates","301776","2025-08-18","14:47:43",""