# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-03T18:03:26+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 'Journal of applied crystallography') AND volume = 57 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
"2300727","8.226","0.003","13.408","0.004","12.222","0.004","90","","90","","90","","1348","0.8","100.01","0.1","100.01","0.1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C16 H10 Br2 O -","- C16 H10 Br2 O -","- C64 H40 Br8 O4 -","4","1","","Dyk, Konrad; Kinzhybalo, Vasyl; Horak, Yuriy; Butenko, Serhii; Siczek, Miłosz; Kamiński, Daniel M.","Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan","Journal of Applied Crystallography","2024","57","1","","","10.1107/S1600576723010609","","x-ray","0.71073","MoKα","","0.0284","0.0218","","","0.0389","0.0409","","","","","","1.046","","","","has coordinates,has Fobs","289170","2024-01-20","02:46:04",""
"2300728","6.217","0.003","30.11","0.008","7.18","0.003","90","","90","","90","","1344.1","0.9","99.9","0.4","99.9","0.4","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C16 H10 Br2 O -","- C16 H10 Br2 O -","- C64 H40 Br8 O4 -","4","0.5","","Dyk, Konrad; Kinzhybalo, Vasyl; Horak, Yuriy; Butenko, Serhii; Siczek, Miłosz; Kamiński, Daniel M.","Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan","Journal of Applied Crystallography","2024","57","1","","","10.1107/S1600576723010609","","x-ray","0.71073","MoKα","","0.0477","0.0355","","","0.088","0.0941","","","","","","1.19","","","","has coordinates,has Fobs","289170","2024-01-20","02:46:14",""
"2300729","3.9774","0.0001","10.7746","0.0002","31.2387","0.0005","90","","90","","90","","1338.73","0.05","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","MBFP","2,5-bis(3-bromophenyl)furan","","- C16 H10 Br2 O -","- C16 H10 Br2 O -","- C64 H40 Br8 O4 -","4","1","","Dyk, Konrad; Kinzhybalo, Vasyl; Horak, Yuriy; Butenko, Serhii; Siczek, Miłosz; Kamiński, Daniel M.","Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan","Journal of Applied Crystallography","2024","57","1","","","10.1107/S1600576723010609","","x-ray","1.54184","CuKα","","0.0315","0.0305","","","0.0811","0.0815","","","","","","1.096","","","","has coordinates,has Fobs","289170","2024-01-20","02:46:17",""
"2300730","15.0815","0.0004","24.6147","0.0006","5.0146","0.0001","90","","90","","90","","1861.55","0.08","120.15","","120.15","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C8 H11 F2 N3 O -","- C8 H11 F2 N3 O -","- C64 H88 F16 N24 O8 -","8","2","","Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael","Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.","Journal of applied crystallography","2024","57","Pt 1","161","174","10.1107/S1600576723010981","","","0.71073","MoKα","","0.0541","0.0396","","","0.0951","0.1019","","","","","","0.9488","","","","has coordinates","290340","2024-03-05","20:46:24",""
"2300731","7.9999","0.0002","9.3718","0.0003","14.7362","0.0005","82.625","0.001","81.527","0.001","81.726","0.001","1074.89","0.06","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H16 Co F6 N4 O4 S2 -","- C16 H16 Co F6 N4 O4 S2 -","- C32 H32 Co2 F12 N8 O8 S4 -","2","1","","Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael","Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.","Journal of applied crystallography","2024","57","Pt 1","161","174","10.1107/S1600576723010981","","","0.71073","MoKα","","0.0407","0.0309","","","0.0766","0.0818","","","","","","1.0443","","","","has coordinates","290340","2024-03-05","20:46:24",""
"2300732","9.1718","0.0004","9.5882","0.0003","10.5502","0.0004","90","","90","","90","","927.8","0.06","120.02","0.1","120.02","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H12 Ca O10 -","- C4 H12 Ca O10 -","- C16 H48 Ca4 O40 -","4","1","","Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael","Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.","Journal of applied crystallography","2024","57","Pt 1","161","174","10.1107/S1600576723010981","","x-ray","0.71073","MoKα","","0.0359","0.0318","","","0.0649","0.0674","","","","","","0.991","","","","has coordinates","290340","2024-03-05","20:46:24",""
"2300733","10.8918","0.0001","13.7619","0.0001","17.0714","0.0002","90","","98.563","0.001","90","","2530.34","0.04","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H44 Os P2 -","- C24 H44 Os P2 -","- C96 H176 Os4 P8 -","4","1","","Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael","Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.","Journal of applied crystallography","2024","57","Pt 1","161","174","10.1107/S1600576723010981","","","0.71073","MoKα","","0.0298","0.0212","","","0.0352","0.0371","","","","","","1.0338","","","","has coordinates","290340","2024-03-05","20:46:24",""
"2300734","9.78216","0.00015","2.97127","0.00004","4.51938","0.00011","90","","90","","90","","131.358","0.004","303","","303","","","","101","","","","Hydrothermal synthesis","3","P n m a","-P 2ac 2n","62","Gallium oxyhydroxide","","","- Ga H O2 -","- Ga H O2 -","- Ga4 H4 O8 -","4","0.5","","Ding, Ning; Shi, Honglong; Zhang, Zeqian; Luo, Minting; Hu, Zhenfei","Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction","Journal of Applied Crystallography","2024","57","2","","","10.1107/S1600576724000050","powder diffraction","x-ray","1.5406","CuKα~1,2~","","","","","","0.07939","","0.04628","","3.209","","","","","","","has coordinates","289800","2024-02-13","03:08:30",""
"2300735","4.99945","0.0002","4.99945","","13.50095","0.00028","90","","90","","120","","292.24","0.013","773","","773","","","","101","","","","Heat treatment of GaOOH","2","R -3 c :H","-R 3 2""c","167","Gallium oxide","","","- Ga2 O3 -","- Ga2 O3 -","- Ga12 O18 -","6","0.166667","","Ding, Ning; Shi, Honglong; Zhang, Zeqian; Luo, Minting; Hu, Zhenfei","Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction","Journal of Applied Crystallography","2024","57","2","","","10.1107/S1600576724000050","powder diffraction","x-ray","1.5406","CuKα~1,2~","","","","","","0.06843","","0.06553","","2.616","","","","","","","has coordinates","289800","2024-02-13","03:08:31",""
"2300736","4.4329","0.0012","11.246","0.003","4.1735","0.0011","90","","90","","90","","208.06","0.1","296","2","296","2","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga Nd -","- Ga Nd -","- Ga4 Nd4 -","4","0.25","NB5371","Shtender, Vitalii; Cedervall, Johan; Ek, Gustav; Zlotea, Claudia; Andersson, Mikael S.; Manuel, Pascal; Sahlberg, Martin; Häussermann, Ulrich","Revisiting the hydrogenation behavior of NdGa and its hydride phases.","Journal of applied crystallography","2024","57","Pt 2","248","257","10.1107/S1600576724000554","","","0.71073","MoKα","","0.0225","0.0147","","","0.0193","0.0201","","","","","","1.107","","","","has coordinates,has Fobs","291734","2024-05-06","04:23:52",""
"2300737","4.1855","0.0006","11.9137","0.0015","4.1857","0.0006","90","","90","","90","","208.72","0.05","296","2","296","2","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga Nd -","- Ga Nd -","- Ga4 Nd4 -","4","0.25","NB5371","Shtender, Vitalii; Cedervall, Johan; Ek, Gustav; Zlotea, Claudia; Andersson, Mikael S.; Manuel, Pascal; Sahlberg, Martin; Häussermann, Ulrich","Revisiting the hydrogenation behavior of NdGa and its hydride phases.","Journal of applied crystallography","2024","57","Pt 2","248","257","10.1107/S1600576724000554","","","0.71073","MoKα","","0.0107","0.0105","","","0.0256","0.0257","","","","","","1.293","","","","has coordinates,has Fobs","291734","2024-05-06","04:23:53",""
"2300738","4.16","0.0003","12.0374","0.0009","4.1825","0.0003","90","","90","","90","","209.44","0.03","296","2","296","2","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga Nd -","- Ga Nd -","- Ga4 Nd4 -","4","0.25","NB5371","Shtender, Vitalii; Cedervall, Johan; Ek, Gustav; Zlotea, Claudia; Andersson, Mikael S.; Manuel, Pascal; Sahlberg, Martin; Häussermann, Ulrich","Revisiting the hydrogenation behavior of NdGa and its hydride phases.","Journal of applied crystallography","2024","57","Pt 2","248","257","10.1107/S1600576724000554","","","0.71073","MoKα","","0.0179","0.0156","","","0.0308","0.0317","","","","","","1.251","","","","has coordinates,has Fobs","291734","2024-05-06","04:23:53",""
"2300739","12.338","0.0006","12.271","0.0009","4.1691","0.0002","90","","90","","90","","631.2","0.06","296","2","296","2","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga Nd -","- Ga Nd -","- Ga12 Nd12 -","12","0.75","NB5371","Shtender, Vitalii; Cedervall, Johan; Ek, Gustav; Zlotea, Claudia; Andersson, Mikael S.; Manuel, Pascal; Sahlberg, Martin; Häussermann, Ulrich","Revisiting the hydrogenation behavior of NdGa and its hydride phases.","Journal of applied crystallography","2024","57","Pt 2","248","257","10.1107/S1600576724000554","","","0.71073","MoKα","","0.047","0.0276","","","0.051","0.0567","","","","","","1.063","","","","has coordinates,has Fobs","291734","2024-05-06","04:23:53",""
"2300740","12.332","0.002","12.264","0.002","4.1782","0.0007","90","","90","","90","","631.91","0.18","296","2","296","2","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga3 Nd3 -","- Ga3 Nd3 -","- Ga12 Nd12 -","4","0.25","NB5371","Shtender, Vitalii; Cedervall, Johan; Ek, Gustav; Zlotea, Claudia; Andersson, Mikael S.; Manuel, Pascal; Sahlberg, Martin; Häussermann, Ulrich","Revisiting the hydrogenation behavior of NdGa and its hydride phases.","Journal of applied crystallography","2024","57","Pt 2","248","257","10.1107/S1600576724000554","","","0.71073","MoKα","","0.0376","0.0295","","","0.0651","0.0683","","","","","","1.08","","","","has coordinates,has Fobs","291734","2024-05-06","04:23:53",""
"2300741","7.5371","0.0002","16.1777","0.0005","8.7793","0.0003","90","","90","","90","","1070.49","0.06","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C4 Ca3 K2 O12 -","- C3.999 Ca3 K2 O11.999 -","- C15.996 Ca12 K8 O47.996 -","4","0.5","","Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F.; Arefiev, Anton V.; Litasov, Konstantin D.","Coupling between cation and anion disorder in β-K2Ca3(CO3)4","Journal of Applied Crystallography","2024","57","3","","","10.1107/S1600576724002292","","x-ray","0.71073","MoKα","","0.0761","0.0522","","","0.1077","0.1108","","","","1.5135","1.5135","1.2187","","","","has coordinates","291386","2024-04-27","02:00:32",""
"2300742","7.5404","0.0003","16.0962","0.0006","8.7321","0.0003","90","","90","","90","","1059.83","0.07","293","","293","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 Ca2.818824 K2 Mg0.181176 O12 -","- C4.001 Ca2.82 K2 Mg0.18 O12.005 -","- C16.004 Ca11.28 K8 Mg0.72 O48.02 -","4","0.5","","Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F.; Arefiev, Anton V.; Litasov, Konstantin D.","Coupling between cation and anion disorder in β-K2Ca3(CO3)4","Journal of Applied Crystallography","2024","57","3","","","10.1107/S1600576724002292","","x-ray","0.71073","MoKα","","0.0722","0.0528","","","0.1307","0.14","","","","1.1252","1.1252","0.9603","","","","has coordinates","291386","2024-04-27","02:00:33",""
"2300743","7.777666","0.000014","5.518537","0.000014","5.527827","0.000017","90","","90","","90","","237.262","0.001","300","","300","","","","100","","","","","4","P n a 21","P 2c -2n","33","Perovskite","Lead Calcium Titanate","","- Ca0.45 O3 Pb0.55 Ti -","- Ca0.45 O3 Pb0.55 Ti -","- Ca1.8 O12 Pb2.2 Ti4 -","4","1","","Estrada, Flávia Regina; Moreno-Gobbi, Ariel; Damjanovic, Dragan; Garcia, Ducinei","Polar orientation and extension in a novel crystallographic model for PbTiO3-based perovskites explaining the experimental ferroelectric thermal anomalies","Journal of Applied Crystallography","2024","57","3","808","817","10.1107/S1600576724003686","powder diffraction","x-ray","1.03211","","","","","","","0.05438","","0.09423","","0.875","","","","","","","has coordinates","292161","2024-06-01","02:20:07",""