# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T01:08:14+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 'Acta Crystallographica Section D Structural Biology') 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
"2108531","8.321","0.002","8.321","0.002","8.321","0.002","90","","90","","90","","576.1","0.2","292","2","292","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cr2 Fe0.66 Mg0.34 O4 -","- Cr2 Fe0.663 Mg0.337 O4 -","- Cr16 Fe5.304 Mg2.696 O32 -","8","0.0416667","RR5182","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0171","0.0161","","","0.0434","0.0441","","","","","","1.408","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108532","8.321","0.002","8.321","0.002","8.321","0.002","90","","90","","90","","576.1","0.2","292","2","292","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cr2 Fe0.66 Mg0.34 O4 -","- Cr2 Fe0.664 Mg0.336 O4 -","- Cr16 Fe5.312 Mg2.688 O32 -","8","0.0416667","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.02","0.0189","","","0.051","0.0521","","","","","","1.275","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108533","8.321","0.002","8.321","0.002","8.321","0.002","90","","90","","90","","576.1","0.2","292","2","292","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cr2 Fe0.65 Mg0.35 O4 -","- Cr2 Fe0.647 Mg0.353 O4 -","- Cr16 Fe5.176 Mg2.824 O32 -","8","0.0416667","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0276","0.0271","","","0.0694","0.0697","","","","","","1.287","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108534","8.321","0.002","8.321","0.002","8.321","0.002","90","","90","","90","","576.1","0.2","292","2","292","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cr2 Fe0.67 Mg0.33 O4 -","- Cr2 Fe0.665 Mg0.335 O4 -","- Cr16 Fe5.32 Mg2.68 O32 -","8","0.0416667","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0273","0.0264","","","0.0672","0.068","","","","","","1.169","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108535","8.627","0.002","15.358","0.002","23.033","0.003","90","","94.45","0.02","90","","3042.5","0.9","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C33 H54 O Ti Zr -","- C33 H54 O Ti Zr -","- C132 H216 O4 Ti4 Zr4 -","4","2","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0588","0.0481","","","0.0959","0.1019","","","","","","1.056","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108536","8.627","0.002","15.358","0.002","23.033","0.003","90","","94.45","0.02","90","","3042.5","0.9","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C33 H54 O Ti Zr -","- C33 H54 O Ti Zr -","- C132 H216 O4 Ti4 Zr4 -","4","2","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0718","0.0581","","","0.1155","0.126","","","","","","1.071","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108537","8.627","0.002","15.358","0.002","23.033","0.003","90","","94.45","0.02","90","","3042.5","0.9","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C33 H54 O Ti Zr -","- C33 H54 O Ti Zr -","- C132 H216 O4 Ti4 Zr4 -","4","2","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0738","0.0588","","","0.1137","0.1246","","","","","","1.07","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""
"2108538","8.627","0.002","15.358","0.002","23.033","0.003","90","","94.45","0.02","90","","3042.5","0.9","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C33 H54 O Ti Zr -","- C33 H54 O Ti Zr -","- C132 H216 O4 Ti4 Zr4 -","4","2","","Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine","Non-merohedral twinning: from minerals to proteins","Acta Crystallographica Section D Structural Biology","2019","75","12","","","10.1107/S2059798319010179","","","0.71073","MoKα","","0.0814","0.0624","","","0.1186","0.1314","","","","","","1.081","","","","has coordinates,has Fobs","231076","2020-10-21","18:00:00",""