# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T18:30:57+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 'Journal of Applied Crystallography') 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
"2300375","4.76029","0.00034","4.76029","","12.992","0.0011","90","","90","","120","","254.96","0.03","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300376","4.49678","0.00005","4.49678","","4.49678","","90","","90","","90","","90.9295","0.001","","","","","","","","","","","","2","P 21 3","P 2ac 2ab 3","198","","","","- Ni Si -","- Ni Si -","- Ni4 Si4 -","4","0.333333","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300377","3.2735","0.00015","3.02662","0.00012","4.69776","0.00006","90","","90","","90","","46.544","0.003","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","","","","- Ni Si -","- Ni Si -","- Ni2 Si2 -","2","0.25","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300380","26.3034","0.0002","26.3034","0.0002","26.3034","0.0002","90","","90","","90","","18198.5","0.2","100","2","100","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","HKUST-1","","","- C15 H4 Cu2 O10 -","- C15 H4 Cu2 O10 -","- C360 H96 Cu48 O240 -","24","0.125","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.45875","synchrotron","","","","","","","","","0.0824","1.73","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300381","26.3167","0.0011","26.3167","0.0011","26.3167","0.0011","90","","90","","90","","18226.1","1.3","100","","100","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","HKUST-1","","","- C33 H4 Cu2 O10 -","- C33 H4 Cu2 O10 -","- C792 H96 Cu48 O240 -","24","0.125","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.45875","synchrotron","","","","","","","","","0.0682","1.64","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300382","28.697","0.002","9.2637","0.0005","9.3223","0.0005","90","","116.087","0.004","90","","2225.8","0.2","295","2","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8.5 H7 Cu N5 O2 -","- C8.5 H7 Cu N5 O2 -","- C68 H56 Cu8 N40 O16 -","8","1","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.6065","synchrotron","","","","","","","","","0.0472","4.07","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300383","11.22205","0.00006","34.8174","0.0002","11.22569","0.00007","90","","90","","90","","4386.13","0.04","300","","300","","","","","","","","","3","C m c 21","C 2c -2","36","yttrium_mono_metallofullerene","Endohedral metallofullerene","","- C356 H32 Y4 -","- C264 H32 Y4 -","- C264 H32 Y4 -","1","0.125","HE5595","Maki, Sachiko; Nishibori, Eiji; Kawaguchi, Daisuke; Sakata, Makoto; Takata, Masaki; Inoue, Takashi; Shinohara, Hisanori","Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data","Journal of Applied Crystallography","2013","46","3","649","655","10.1107/S002188981300592X","powder diffraction","","0.7333","synchrotron","","","","","","","","","","","","","","","","","has coordinates,has disorder","176809","2020-10-21","18:00:00",""
"2300384","7.979","0.003","10.274","0.003","12.103","0.004","90","","90","","90","","992.2","0.6","300","2","300","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","neutron","","neutron","","0.0904","0.0904","","","0.2243","0.2243","","","","","","1.07","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300385","7.7145","0.0015","10.2301","0.0015","12.0269","0.0018","90","","90","","90","","949.2","0.3","70","2","70","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","neutron","","neutron","","0.0914","0.0914","","","0.2068","0.2068","","","","","","1.044","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300386","7.9958","0.0015","10.2907","0.0019","12.174","0.002","90","","90","","90","","1001.7","0.3","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","","0.71073","MoKα","","0.0914","0.0478","","","0.0675","0.079","","","","","","0.971","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300387","7.60788","0.00012","14.8299","0.0002","10.2865","0.00016","90","","90","","90","","1160.57","0.03","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","Barium Fluoride Borate","","- B3 Ba5 F O9 -","- B3 Ba5 F O9 -","- B12 Ba20 F4 O36 -","4","0.5","NB5067","Rashchenko, Sergey V.; Bekker, Tatyana B.; Bakakin, Vladimir V.; Seryotkin, Yurii V.; Kokh, Alexander E.; Gille, Peter; Popov, Arthur I.; Fedorov, Pavel P.","A new mechanism of anionic substitution in fluoride borates","Journal of Applied Crystallography","2013","46","4","1081","1084","10.1107/S0021889813015756","","","0.71073","MoKα","","0.0241","0.0211","","","0.054","0.0556","","","","","","1.113","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300388","3.82","0.01","3.82","0.01","6.318","0.01","90","0.02","90","0.02","90","0.02","92.2","0.4","293","2","293","2","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- As0.84 Cu1.08 Mn0.94 -","- As0.96 Cu Mn0.86 -","- As1.92 Cu2 Mn1.72 -","2","0.125","RG5041","Wadley, P.; Crespi, A.; Gázquez, J.; Roldán, M.A.; García, P.; Novak, V.; Campion, R.; Jungwirth, T.; Rinaldi, C.; Martí, X.; Holy, V.; Frontera, C.; Rius, J.","Obtaining the structure factors for an epitaxial film using Cu X-ray radiation","Journal of Applied Crystallography","2013","46","6","1749","1754","10.1107/S002188981302414X","","","1.5406","","","0.0933","0.046","","","0.0679","0.1066","","","","","","0.391","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300457","5.50729","0.00009","5.50729","","12.4789","0.0004","90","","90","","90","","378.488","0.014","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.41 Mo O4 Sr0.59 -","- Ba0.40845 Mo O4 Sr0.59155 -","- Ba1.6338 Mo4 O16 Sr2.3662 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0609","0.0485","","","0.0835","","0.03355","","1.72","","","1.37","","","","has coordinates","264551","2021-04-26","18:28:38",""
"2300458","5.54906","0.00005","5.54906","","12.66803","0.00022","90","","90","","90","","390.075","0.008","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.73 Mo O4 Sr0.27 -","- Ba0.727 Mo O4 Sr0.273 -","- Ba2.908 Mo4 O16 Sr1.092 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0658","0.0555","","","0.0898","","0.03415","","1.83","","","1.36","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300459","5.584828","0.000021","5.584828","","12.82922","0.00009","90","","90","","90","","400.147","0.003","298","","298","","","","","","","","Scheelite","3","I 41/a :2","-I 4ad","88","Barium molybdate","","","- Ba Mo O4 -","- Ba Mo O4 -","- Ba4 Mo4 O16 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0656","0.0555","","","0.092","","0.04185","","1.66","","","1.4","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300460","5.402647","0.000022","5.402647","","12.04112","0.00008","90","","90","","90","","351.463","0.003","298","","298","","","","","","","","Scheelite","3","I 41/a :2","-I 4ad","88","Strontium molybdate","","","- Mo O4 Sr -","- Mo O4 Sr -","- Mo4 O16 Sr4 -","4","0.25","XX","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0483","0.0462","","","0.0701","","0.02266","","1.52","","","1.45","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300461","5.45711","0.00005","5.45711","","12.25476","0.00023","90","","90","","90","","364.947","0.008","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.19 Mo O4 Sr0.81 -","- Ba0.19285 Mo O4 Sr0.80715 -","- Ba0.7714 Mo4 O16 Sr3.2286 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0629","0.0447","","","0.0859","","0.02686","","1.92","","","1.37","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2300500","82.904","0.01","4.85","0.001","18.76","0.005","90","","74.34","0.01","90","","7263","3","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Cimetidine","N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine","","- C10 H16 N6 S -","- C10 H16 N6 S -","- C240 H384 N144 S24 -","24","3","HE5576","Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais","Cimetidine, C~10~H~16~N~6~S, form C: crystal structure and modelling of polytypes using the superspace approach","Journal of Applied Crystallography","2013","46","1","99","107","10.1107/S0021889812048133","","synchrotron","0.8","synchrotron","","0.0608","0.0457","","","0.0582","0.0713","","","","4.15","4.15","4.54","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300547","13.817","0.001","4.85","0.001","18.76","0.005","90","","74.34","0.019","90","","1210.5","0.4","100","","100","","","","","","","","","4","P 1 2/c 1 (a,2*b,c)","-P 2yc (x,1/2*y,z)","13","Cimetidine","N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine","","- C10 H16 N6 S -","- C10 H16 N6 S -","- C40 H64 N24 S4 -","4","","HE5576","Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais","Cimetidine, C10H16N6S, form C: crystal structure and modelling of polytypes using the superspace approach","Journal of Applied Crystallography","2013","46","1","99","","10.1107/S0021889812048133","","synchrotron","0.71073","synchrotron","","0.0609","0.0458","","","0.0582","0.0712","","","","4.16","4.16","4.56","","","","has coordinates","176429","2020-10-21","18:00:00",""