# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T06:46:16+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 = 68 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
"2310002","5.087","0.002","11.773","0.003","5.46","0.002","90","","111.99","0.015","90","","303.21","0.18","","","23","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","α-Glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.014","0.012","","","","0.015","","","","","","1.177","","","","has coordinates","301809","2025-08-19","19:03:58",""
"2310003","10.7764","0.001","9.1947","0.0009","4.7788","0.0005","90","","106.87","0.02","90","","453.13","0.09","","","20","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.025","0.018","","","","0.02","","","","","","1.172","","","","has coordinates","301809","2025-08-19","19:03:58",""
"2310004","10.7621","0.001","9.1771","0.0009","4.7883","0.0005","90","","106.76","0.02","90","","452.83","0.09","","","100","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.033","0.021","","","","0.022","","","","","","1.13","","","","has coordinates","301809","2025-08-19","19:03:58",""
"2310005","10.7355","0.0009","9.1456","0.0007","4.8304","0.0004","90","","106.46","0.01","90","","454.82","0.07","","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.034","0.021","","","","0.024","","","","","","1.282","","","","has coordinates","301809","2025-08-19","19:03:58",""
"2310006","10.0511","0.0045","4.9629","0.0017","19.5625","0.0154","90","","96.772","0.024","90","","969","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-carboxy-4-methylanilinium chloride monohydride","","- C8 H12 Cl N O3 -","- C8 H12 Cl N O3 -","- C32 H48 Cl4 N4 O12 -","4","1","PC5010","Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian","Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model","Acta Crystallographica Section A","2012","68","4","452","463","10.1107/S0108767312016571","","","0.71073","MoKα","","0.0391","0.0348","","","0.1396","0.1458","","","","","","1.239","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2310007","9.1735","0.0001","11.4736","0.0002","5.4171","0.0001","90","","90","","90","","570.166","0.016","100","","100","","","","","","","","Sigma Aldrich","4","P 21 21 21","P 2ac 2ab","19","","L-Homoserine","","- C4 H9 N O3 -","- C4 H9 N O3 -","- C16 H36 N4 O12 -","4","1","WL5156","Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.","Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry","Acta Crystallographica Section A","2012","68","4","435","442","10.1107/S0108767312013001","","","0.7107","MoKα","","0.0328","0.0239","","","","0.0156","","","","","","1.8986","","","","has coordinates","301809","2025-08-19","19:03:58",""
"2310008","12.7158","0.0003","21.352","0.0005","5.1745","0.0002","90","","90","","90","","1404.92","0.07","10","5","10","5","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C7 H16 Cu Mn N2 O11 -","- C7 H16 Cu Mn N2 O11 -","- C28 H64 Cu4 Mn4 N8 O44 -","4","0.5","WL5162","Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed","Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data","Acta Crystallographica Section A","2012","68","6","675","686","10.1107/S0108767312031996","","","0.71073","MoKα","","0.0366","0.029","","","0.0599","0.0615","","","","","","0.958","","","","has coordinates","176809","2020-10-21","18:00:00",""