# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T03:11:36+02:00
# 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') AND volume = 3 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
"2310087","9.14","","12.45","","3.05","","90","","90","","90","","347.069","","","","","","","","","","","","","4","P b a m","-P 2 2ab","55","","Mg3 (Mg0.4 Fe0.6) Fe2 (B2 O10)","","- B2 Fe2.6 Mg3.4 O10 -","- B2 Fe2.6 Mg3.4 O10 -","- B4 Fe5.2 Mg6.8 O20 -","2","0.25","","Ito, T.; Watanabe, T.; Takeuchi, Y.","The crystal structures of warwickite, ludwigite and pinakiolite","Acta Crystallographica (1,1948-23,1967)","1950","3","","98","107","10.1107/S0365110X50000252","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310088","5.36","","5.98","","12.73","","90","","120.57","","90","","351.319","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Mg3 Mn3 (B2 O10)","","- B2 Mg3 Mn3 O10 -","- B2 Mg3 Mn3 O10 -","- B4 Mg6 Mn6 O20 -","2","0.5","","Watanabe, T.; Ito, T.; Takeuchi, Y.","The crystal structures of warwickite, ludwigite and pinakiolite","Acta Crystallographica (1,1948-23,1967)","1950","3","","98","107","10.1107/S0365110X50000252","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310165","10.37","","10.37","","5.21","","90","","90","","90","","560.267","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Ni U6 -","- Ni U6 -","- Ni4 U24 -","4","0.125","","Baenziger, N.C.; Wilson, A.S.; Snow, A.I.; Rundle, R.E.","Compounds of uranium with the transition metals of the first long period","Acta Crystallographica (1,1948-23,1967)","1950","3","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310166","4.966","","4.966","","8.252","","90","","90","","120","","176.24","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Ni2 U -","- Ni2 U -","- Ni8 U4 -","4","0.166667","","Baenziger, N.C.; Rundle, R.E.; Wilson, A.S.; Snow, A.I.","Compounds of uranium with the transition metals of the first long period","Acta Crystallographica (1,1948-23,1967)","1950","3","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310270","6.3557","","6.3557","","6.3557","","90","","90","","90","","256.738","","","","","","","","","","","","","2","I 21 3","I 2b 2c 3","199","","","","- Co U -","- Co U -","- Co8 U8 -","8","0.333333","","Baenziger, N.C.; Rundle, R.E.; Snow, A.I.; Wilson, A.S.","Compounds of uranium with the transition metals of the first long period","Acta Crystallographica (1,1948-23,1967)","1950","3","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310271","7.033","","7.033","","7.033","","90","","90","","90","","347.874","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Cu5 U -","- Cu5 U -","- Cu20 U4 -","4","0.0416667","","Baenziger, N.C.; Wilson, A.S.; Rundle, R.E.; Snow, A.I.","Compounds of uranium with the transition metals of the first long period","Acta Crystallographica (1,1948-23,1967)","1950","3","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2311065","9.8","","9.8","","2.86","","90","","90","","90","","274.674","","","","","","","","","","","","","10","I 4/m","-I 4","87","","Mn6.952 Fe0.64 Al0.264 Si0.016 Ba0.47 K0.328 Pb0.112 Na0.11 (O H)1.414 O14.586","","- Al0.264 Ba0.47 Fe0.64 H1.414 K0.328 Mn6.952 Na0.11 O16 Pb0.112 Si0.016 -","- Al0.264 Ba0.47 Fe0.64 K0.328 Mn6.952 Na0.11 O16 Pb0.112 Si0.016 -","- Al0.264 Ba0.47 Fe0.64 K0.328 Mn6.952 Na0.11 O16 Pb0.112 Si0.016 -","1","0.0625","","Bystroem, A.; Bystroem, A.M.","The crystal structure of hollandite, the related manganese oxide minerals, and alpha-Mn O2","Acta Crystallographica (1,1948-23,1967)","1950","3","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311075","9.2","","9.45","","3.01","","90","","90","","90","","261.689","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","(Mg3 Ti) (B O3)2 O2","","- B2 Mg3 O8 Ti -","- B2 Mg3 O8 Ti -","- B4 Mg6 O16 Ti2 -","2","0.25","","Takeuchi, Y.; Ito, T.; Watanabe, T.","The crystal structures of warwickite, ludwigite and pinakiolite","Acta Crystallographica (1,1948-23,1967)","1950","3","","98","107","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311076","5.41","","5.41","","6.57","","90","","90","","120","","166.529","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- N2 O5 -","- N2 O5 -","- N4 O10 -","2","0.0833333","","Grison, E.; Eriks, K.; de Vries, J.L.","Structure Cristalline de l'Anhydride Azotique, N2 O5","Acta Crystallographica (1,1948-23,1967)","1950","3","","290","294","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"5900006","5.06","","7.28","","5.81","","90","","101.52","","90","","209.71","","","","","","","","","","","","","5","P 1 21/m 1","","11","","Methylamine boron triflouride","","- C H5 B F3 N -","- C H5 B N P3 -","- C2 H10 B2 N2 P6 -","2","0.5","","Geller, S.; Hoard, J. L.","Structures of molecular addition compounds. I. Monomethyl amine‒boron trifluoride, H~3~CH~2~N‒BF~3~","Acta Crystallographica","1950","3","2","121","129","10.1107/S0365110X50000276","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"5900007","7.76","","7.2","","8.34","","90","","90","","90","","465.97","","","","","","","","","","","","","5","P n m a","","62","","Acetonitrile boron triflouride","","- C2 H3 B F3 N -","- C4 H6 B2 F6 N2 -","- C8 H12 B4 F12 N4 -","2","0.25","","Hoard, J. L.; Owen, T. B.; Buzzell, A.; Salmon, O. N.","Structures of molecular addition compounds. II. Methyl cyanide‒boron trifluoride, H~3~CCN‒BF~3~","Acta Crystallographica","1950","3","2","130","137","10.1107/S0365110X50000288","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"5900026","9.06","","8.58","","7.34","","90","","98","","90","","565.02","","","","143","","","","","","","","","4","C 1 2/m 1","","12","","Trimethylamine hydrogen chloride","","- C3 H10 Cl N -","- C3 Cl N -","- C12 Cl4 N4 -","4","0.5","","King, M. V.; Lipscomb, W. N.","The low-temperature modification of n-propyl-ammonium chloride","Acta Crystallographica","1950","3","3","227","230","10.1107/S0365110X50000562","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"5900027","6.22","","6.22","","7.377","","90","","90","","90","","285.4","","","","293","","","","","","","","","4","P 4/n m m","","129","","Trimethylamine hydrogen chloride","","- C3 H10 Cl N -","- Cl -","- Cl2 -","2","","","King, M. V.; Lipscomb, W. N.","The structures of the n-propylammonium halides at room temperature","Acta Crystallographica","1950","3","3","222","227","10.1107/S0365110X50000550","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"5900028","6.94","","5.77","","19.22","","90","","90","","90","","769.64","","","","","","","","","","","","","3","P b c a","","61","","Propyltrimethylhydrazine","","- C6 H16 N2 -","- C6 H16 N2 -","- C24 H64 N8 -","4","0.5","","Binnie, W. P.; Robertson, J. M.","The crystal structure of hexamethylenediamine","Acta Crystallographica","1950","3","6","424","429","10.1107/S0365110X50001245","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"9010965","10.25","","13.48","","4.71","","90","","103.83","","90","","631.914","","","","","","","","","","","","Kiura, Japan","4","C 1 2/m 1","-C 2y","12","","","Parasymplesite","- As2 Fe3 H16 O16 -","- As2 Fe3 H16 O16 -","- As4 Fe6 H32 O32 -","2","0.25","","Mori, H.; Ito, T.","The structure of vivianite and symplesite","Acta Crystallographica","1950","3","","1","6","10.1107/S0365110X5000001X","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9010966","10.08","","13.43","","4.7","","90","","104.5","","90","","615.993","","","","","","","","","","","","Ashio, Japan","4","C 1 2/m 1","-C 2y","12","","","Vivianite","- Fe3 H16 O16 P2 -","- Fe3 H16 O16 P2 -","- Fe6 H32 O32 P4 -","2","0.25","","Mori, H.; Ito, T.","The structure of vivianite and symplesite","Acta Crystallographica","1950","3","","1","6","10.1107/S0365110X5000001X","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9010967","2.5074","","2.5074","","4.0699","","90","","90","","120","","22.16","","","","","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Cobalt","","Cobalt","- Co -","- Co -","- Co2 -","2","0.0833333","","Taylor, A.; Floyd, R. W.","Precision measurements of lattice parameters of non-cubic crystals Sample: at T < 450 C","Acta Crystallographica","1950","3","","285","289","10.1107/S0365110X50000732","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:46",""
"9010968","3.5442","","3.5442","","3.5442","","90","","90","","90","","44.52","","","","","","","","","","","","Synthetic","1","F m -3 m","-F 4 2 3","225","Cobalt","","Cobalt","- Co -","- Co -","- Co4 -","4","0.0208333","","Taylor, A.; Floyd, R. W.","Precision measurements of lattice parameters of non-cubic crystals Sample: at T > 450 C","Acta Crystallographica","1950","3","","285","289","10.1107/S0365110X50000732","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:46",""
"9010969","7.055","","7.055","","6.439","","90","","90","","120","","277.551","","","","","","","","","","","","Synthetic","3","P 62 2 2","P 62 2 (0 0 4)","180","","","Rhabdophane-(Ce)","- Ce O4 P -","- Ce O4 P -","- Ce3 O12 P3 -","3","0.25","","Mooney, R. C. L.","X-ray diffraction study of cerous phosphate and related crystals I. Hexagonal modification","Acta Crystallographica","1950","3","","337","340","10.1107/S0365110X50000963","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:46",""
"9015431","9.06","","9.06","","3.06","","90","","90","","120","","217.525","","","","","","","","","","","","Tallgruvan, Sweden","5","P 63/m","-P 6c","176","","","Hydroxylborite","- B F0.87 H2.13 Mg3 O5.13 -","- B F0.87 H2.13 Mg3 O5.13 -","- B2 F1.74 H4.26 Mg6 O10.26 -","2","0.166667","","Takeuchi, Y.","The structure of fluoborite","Acta Crystallographica","1950","3","","208","210","10.1107/S0365110X50000501","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""