# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-09T12:01:34+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 A') AND volume = 60 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
"2019352","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine","Modeling of the nuclear parameters for H atoms in X-ray charge-density studies","Acta Crystallographica Section A Foundations of Crystallography","2004","60","6","550","561","10.1107/S0108767304018306","","","0.71073","MoKα","","0.0151","","","","","0.0125","","","","","","0.646","","","","has coordinates","301798","2025-08-19","06:44:15",""
"2019366","26.232","0.005","10.399","0.002","19.618","0.004","90","","119.45","0.03","90","","4660","2","110","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","2,4,6,8-tertaphenylbarbaralane","","","- C33 H26 -","- C33 H26 -","- C264 H208 -","8","1","","Luger, Peter; Messerschmidt, Marc; Scheins, Stephan; Wagner, Armin","High-resolution synchrotron data collection for charge-density work at 100 and 20 K","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","390","396","10.1107/S0108767304014825","","","0.56","Synchrotron","","","0.032","","","","0.046","","","","","","1.86","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019367","11.9115","0.0003","7.1876","0.0002","16.6236","0.0004","90","","100.045","0.001","90","","1401.41","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H15 N7 O2 S3 -","- C8 H15 N7 O2 S3 -","- C32 H60 N28 O8 S12 -","4","1","","Overgaard, Jacob; Hibbs, David E.","The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","480","487","10.1107/S0108767304017891","","","0.7107","MoKα","","0.04","0.023","","","0.021","0.021","","","","","","1.7","","","","has coordinates","301798","2025-08-19","06:44:15",""
"2019368","16.98","0.002","5.285","0.001","17.639","0.002","90","","116.416","0.001","90","","1417.6","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H15 N7 O2 S3 -","- C8 H15 N7 O2 S3 -","- C32 H60 N28 O8 S12 -","4","1","","Overgaard, Jacob; Hibbs, David E.","The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","480","487","10.1107/S0108767304017891","","","0.7107","MoKα","","0.04","0.024","","","0.021","0.021","","","","","","1.62","","","","has coordinates","301798","2025-08-19","06:44:15",""
"2019369","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter","The charge density of urea from synchrotron diffraction data","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","371","381","10.1107/S0108767304015120","","","0.5996","synchrotron","","0.0204","","","","","0.0104","","","","","","1.1661","","","","has coordinates","301798","2025-08-19","06:44:15",""
"2310631","9.0509","","5.6381","","7.3582","","90","","90","","90","","375.488","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Bahariyaite","- K Mn O4 -","- K Mn O4 -","- K4 Mn4 O16 -","4","0.5","","Marabello, D.; Bianchi, R.; Cargnoni, F.; Gervasio, G.","An experimental (120 K) and theoretical electron-density study of KMnO~4~ and KClO~4~","Acta Crystallographica Section A","2004","60","5","494","501","10.1107/S0108767304015260","","","","","","","","","","","","","","","","","","","","","has coordinates","301809","2025-08-19","19:04:01",""
"2310711","5.45","","5.45","","5.45","","90","","90","","90","","161.879","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","U4 O8.94","","- O8.94 U4 -","- O8.944 U4 -","- O8.944 U4 -","1","0.0104167","","Cooper, R. I.; Willis, B. T. M.","Refinement of the structure of β-U~4~O~9~","Acta Crystallographica Section A","2004","60","4","322","325","10.1107/S010876730401219X","","","","","","","","","","","","","","","","","","","","","has coordinates","174946","2020-10-21","18:00:00",""
"2310712","21.805","","21.805","","21.805","","90","","90","","90","","10367.4","","","","","","","","","","","","","2","I -4 3 d","I -4bd 2c 3","220","","U4 O8.938","","- O8.938 U4 -","- O8.9375 U4 -","- O572 U256 -","64","1.33333","","Cooper, R. I.; Willis, B. T. M.","Refinement of the structure of β-U~4~O~9~","Acta Crystallographica Section A","2004","60","4","322","325","10.1107/S010876730401219X","","","","","","","","","","","","","","","","","","","","","has coordinates","174946","2020-10-21","18:00:00",""
"2310713","25.56","","3.44","","19.7","","90","","122.7","","90","","1457.62","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti8 Se3","","- Se3 Ti8 -","- Se3 Ti8 -","- Se24 Ti64 -","8","1","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"2310714","25.51","","3.43","","19.19","","90","","117.9","","90","","1483.94","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti11 Se4","","- Se4 Ti11 -","- Se4 Ti11 -","- Se24 Ti66 -","6","0.75","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"2310715","36.31","","3.45","","16.59","","90","","92.1","","90","","2076.82","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti45 Se16","","- Se16 Ti45 -","- Se16 Ti45 -","- Se32 Ti90 -","2","0.25","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"9011079","8.7684","","5.6237","","7.2039","","90","","90","","90","","355.23","","","","120","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","","- Cl K O4 -","- Cl K O4 -","- Cl4 K4 O16 -","4","0.5","","Marabello, D.; Bianchi, R.; Gervasio, G.; Cargnoni, F.","An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 Locality: synthetic Note: potassium perchlorate T = 120 K","Acta Crystallographica, Section A","2004","60","5","494","501","10.1107/S0108767304015260","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""