# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-21T01:23:22+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, Section B') AND volume = 46 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
"2107206","14.384","","14.384","","7.408","","90","","90","","90","","1532.71","","","","","","","","","","","","","3","I 4 c m","I 4 -2c","108","","Pb5 Cr3 F19","","- Cr3 F19 Pb5 -","- Cr3 F19 Pb5 -","- Cr12 F76 Pb20 -","4","0.25","","Abrahams, S.C.; Albertsson, J.; Svensson, C.; Ravez, J.","Structure of Pb5 Cr3 F19 at 295 K, reversal polarization and the 555 K phase transition","Acta Crystallographica B (39,1983-)","1990","46","","497","502","","","","","","","","","","","","","","","","","","","","","","has coordinates","168301","2020-10-21","18:00:00",""
"2107331","10.588","","10.588","","13.222","","90","","90","","120","","1283.68","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","Na4 Ca4 (Si6 O18)","","- Ca4 Na4 O18 Si6 -","- Ca3.99 Na4.02 O18 Si6 -","- Ca11.97 Na12.06 O54 Si18 -","3","0.0833333","","Ohsato, H.; Takeuchi, Y.; Maki, I.","Structural study of the phase transition of Na4 Ca4 (Si6 O18)","Acta Crystallographica B (39,1983-)","1990","46","","125","131","","","","","","","","","","","","","","","","","","","","","","has coordinates","172642","2020-10-21","18:00:00",""
"5000168","8.5526","0.0012","6.0158","0.0011","11.172","0.0016","90","","124.596","0.015","90","","473.168","","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","Anthracene","","- C14 H10 -","- C28 H20 -","- C56 H40 -","2","0.5","","Brock, C. P.; Dunitz, J. D.","Temperature dependence of thermal motion in crystalline anthracene","Acta Crystallographica Section B","1990","46","6","795","806","10.1107/S0108768190008382","","","","","","","4.4","","","4.4","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000181","8.441","0.002","6.14","0.001","9.438","0.001","90","","97.96","0.01","90","","484.44","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C14 H10 -","- C14 H10 -","- C28 H20 -","2","1","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Orientational disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K","Acta Crystallographica Section B","1990","46","6","830","832","10.1107/S0108768190007510","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000183","5.488","0.003","7.663","0.004","8.564","0.004","90","","90","","90","","360.16","","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- C H4 N2 S -","- C H8 N4 S -","- C4 H32 N16 S4 -","4","0.5","","Takahashi, I.; Onodera, A.; Shiozaki, Y.","Structural changes of thiourea in connection with its phase transitions: reappraisal of rigidity and libration of the molecule","Acta Crystallographica Section B","1990","46","5","661","664","10.1107/S0108768190006012","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9007679","12.819","","6.399","","10.584","","90","","90","","90","","868.193","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- K O5 P Ti -","- K O5 P Ti -","- K8 O40 P8 Ti8 -","8","2","","Thomas, P. A.; Glazer, A. M.; Watts, B. E.","Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure","Acta Crystallographica, Section B","1990","46","3","333","343","10.1107/S0108768190001318","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:08",""
"9007680","13.145","","6.526","","10.738","","90","","90","","90","","921.151","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- K O5 P Sn -","- K O4 Os P Sn -","- K8 O32 Os8 P8 Sn8 -","8","2","","Thomas, P. A.; Glazer, A. M.; Watts, B. E.","Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure","Acta Crystallographica, Section B","1990","46","3","333","343","10.1107/S0108768190001318","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007681","3.4762","","10.0393","","15.5969","","107.77","","95.589","","95.028","","511.906","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Wegscheiderite","- C4 H3 Na5 O12 -","- C4 H3 Na5 O12 -","- C8 H6 Na10 O24 -","2","1","","Fernandes, N. G.; Tellgren, R.; Olovsson, I.","Structure and electron density of pentasodium trihydrogentetracarbonate Note: anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1990","46","4","466","474","10.1107/S0108768190002579","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011264","6.7803","","6.7803","","18.288","","90","","90","","90","","840.744","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","Retgersite (deuterated)","- D12 Ni O10 S -","- D12 Ni O10 S -","- D48 Ni4 O40 S4 -","4","0.5","","McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.","Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: neutron refinement Note: anisoU's from ICSD","Acta Crystallographica, Section B","1990","46","1","27","39","10.1107/S0108768189010840","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011265","6.7803","","6.7803","","18.288","","90","","90","","90","","840.744","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","Retgersite","- H12 Ni O10 S -","- Ni O10 S -","- Ni4 O40 S4 -","4","0.5","","McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.","Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: X-ray refinement","Acta Crystallographica, Section B","1990","46","1","27","39","10.1107/S0108768189010840","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011266","20.078","","19.894","","13.372","","90","","90","","90","","5341.2","","","","","","","","","","","","Synthetic","5","P n m a","-P 2ac 2n","62","","","Mutinaite","- Ca4 H120 Na3 O252 Si85 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","van Koningsveld, H.","High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5 Note: anisotropic thermal parameters obtained from ICSD","Acta Crystallographica, Section B","1990","46","6","731","735","10.1107/S0108768190007522","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011267","8.441","","6.14","","9.438","","90","","97.96","","90","","484.437","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","Ravatite","- C14 H10 -","- C14 H10 -","- C28 H20 -","2","1","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K Locality: synthetic","Acta Crystallographica, Section B","1990","46","6","830","832","10.1107/S0108768190007510","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9017320","8.441","","6.14","","9.438","","90","","97.96","","90","","484.437","","","","","","","","","","","","Synthetic","1","P 1 21 1","P 2yb","4","","","Ravatite","- C7 -","- C28 -","- C28 -","","","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K","Acta Crystallographica, Section B","1990","46","","830","832","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:54",""