# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T04:02:04+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 = 56 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
"2300695","6.676","0.004","7.531","0.004","13.279","0.007","90","","90","","90","","667.6","0.6","296","2","296.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","","Lu, Guihua; Zhou, Hengwei; Wei, Lai; Zhao, Xingyu; Li, Zhipeng; Huang, Yineng","Growth and characterization of large centimetre-size levoglucosan single crystals","Journal of Applied Crystallography","2023","56","2","468","476","10.1107/S1600576723001371","","","0.71073","MoKα","","0.0534","0.0384","","","0.0872","0.0947","","","","","","1.048","","","","has coordinates,has Fobs","282411","2023-04-05","11:30:37",""
"2300696","6.6601","0.0017","7.5006","0.0019","13.26","0.003","90","","90","","90","","662.4","0.3","246","2","246.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","","Lu, Guihua; Zhou, Hengwei; Wei, Lai; Zhao, Xingyu; Li, Zhipeng; Huang, Yineng","Growth and characterization of large centimetre-size levoglucosan single crystals","Journal of Applied Crystallography","2023","56","2","468","476","10.1107/S1600576723001371","","","0.71073","MoKα","","0.0365","0.0308","","","0.0655","0.0683","","","","","","1.039","","","","has coordinates,has Fobs","282411","2023-04-05","11:30:38",""
"2300697","6.6457","0.0018","7.476","0.002","13.26","0.004","90","","90","","90","","658.8","0.3","198","2","197.65","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","","Lu, Guihua; Zhou, Hengwei; Wei, Lai; Zhao, Xingyu; Li, Zhipeng; Huang, Yineng","Growth and characterization of large centimetre-size levoglucosan single crystals","Journal of Applied Crystallography","2023","56","2","468","476","10.1107/S1600576723001371","","","0.71073","MoKα","","0.0369","0.0315","","","0.0722","0.0751","","","","","","1.103","","","","has coordinates,has Fobs","282411","2023-04-05","11:30:38",""
"2300698","3.9277","0.0001","13.0981","0.0005","3.8808","0.0001","90","","90","","90","","199.649","0.011","296.9","0.7","296.9","","","","","","","","","4","I m m m","-I 2 2","71","","","","- B Bi4 Cl O7 -","- B Bi4 Cl O7 -","- B Bi4 Cl O7 -","1","0.0625","","Volkov, Sergey; Arsent'ev, Maxim; Ugolkov, Valery; Povolotskiy, Alexey; Savchenko, Yevgeny; Krzhizhanovskaya, Maria; Bubnova, Rimma; Aksenov, Sergey","When the difference between incommensurate and commensurate structures becomes elusive: the case of Bi4BO7 X (X = Cl, Br) oxyhalides","Journal of Applied Crystallography","2023","56","3","589","596","10.1107/S1600576723002261","","x-ray","0.71073","MoKα","","0.0848","0.0664","","","0.088","0.0901","","","","4.96","4.96","4.08","","","","has coordinates,has Fobs","284391","2023-06-06","05:37:31",""
"2300699","3.9345","0.0002","13.2499","0.0005","3.9182","0.0002","90","","90","","90","","204.263","0.017","297.7","0.9","297.7","","","","","","","","","4","I m m m","-I 2 2","71","","","","- B Bi4 Br O7 -","- B Bi4 Br O7 -","- B Bi4 Br O7 -","1","0.0625","","Volkov, Sergey; Arsent'ev, Maxim; Ugolkov, Valery; Povolotskiy, Alexey; Savchenko, Yevgeny; Krzhizhanovskaya, Maria; Bubnova, Rimma; Aksenov, Sergey","When the difference between incommensurate and commensurate structures becomes elusive: the case of Bi4BO7 X (X = Cl, Br) oxyhalides","Journal of Applied Crystallography","2023","56","3","589","596","10.1107/S1600576723002261","","x-ray","0.71073","MoKα","","0.086","0.0476","","","0.0551","0.0634","","","","2.6","2.6","2.22","","","","has coordinates,has Fobs","284391","2023-06-06","05:37:34",""
"2300700","12.0252","0.0013","11.9873","0.0014","6.8715","0.0006","90","","90","","90","","990.52","0.18","293","","293","","","","100","","","","","4","P b c a","-P 2ac 2ab","61","Barium Zinc Carbodiimide","","","- C2 Ba N4 Zn -","- C2 Ba N4 Zn -","- C16 Ba8 N32 Zn8 -","8","1","","Houben, Andreas; Meinerzhagen, Yannick; Nachtigall, Noah; Jacobs, Philipp; Dronskowski, Richard","POWTEX visits POWGEN.","Journal of applied crystallography","2023","56","Pt 3","633","642","10.1107/S1600576723002819","powder diffraction","neutron","","","","","","","","0.09857","","0.99999","","0.043","","","","","","","has coordinates","285062","2023-07-06","18:22:13",""
"2300701","11.9532","0.0012","11.9452","0.0012","6.8555","0.0006","90","","90","","90","","978.85","0.16","293","","293","","","","100","","","","","4","P b c a","-P 2ac 2ab","61","Barium Zinc Carbodiimide","","","- C2 Ba N4 Zn -","- C2 Ba N4 Zn -","- C16 Ba8 N32 Zn8 -","8","1","","Houben, Andreas; Meinerzhagen, Yannick; Nachtigall, Noah; Jacobs, Philipp; Dronskowski, Richard","POWTEX visits POWGEN.","Journal of applied crystallography","2023","56","Pt 3","633","642","10.1107/S1600576723002819","powder diffraction","neutron","","","","","","","","0.01739","","0.02907","","1.711","","","","","","","has coordinates","285062","2023-07-06","18:22:14",""
"2300702","3.566636","0.000007","3.566636","0.000007","3.566636","0.000007","90","","90","","90","","45.3708","0.00015","293","","293","","","","100","","","","","1","F d -3 m :2","-F 4vw 2vw 3","227","Diamond","Carbon","","- C -","- C -","- C8 -","8","0.0416667","","Houben, Andreas; Meinerzhagen, Yannick; Nachtigall, Noah; Jacobs, Philipp; Dronskowski, Richard","POWTEX visits POWGEN.","Journal of applied crystallography","2023","56","Pt 3","633","642","10.1107/S1600576723002819","powder diffraction","neutron","","","","","","","","0.11027","","1","","0.166","","","","","","","has coordinates","285062","2023-07-06","18:22:14",""
"2300703","3.571622","0.000025","3.571622","0.000025","3.571622","0.000025","90","","90","","90","","45.5613","0.0006","293","","293","","","","100","","","","","1","F d -3 m :2","-F 4vw 2vw 3","227","Diamond","Carbon","","- C -","- C -","- C8 -","8","0.0416667","","Houben, Andreas; Meinerzhagen, Yannick; Nachtigall, Noah; Jacobs, Philipp; Dronskowski, Richard","POWTEX visits POWGEN.","Journal of applied crystallography","2023","56","Pt 3","633","642","10.1107/S1600576723002819","powder diffraction","neutron","","","","","","","","0.04851","","0.04463","","14.568","","","","","","","has coordinates","285062","2023-07-06","18:22:14",""
"2300704","4.193","","4.193","","6.752","","90","","90","","120","","102.805","","300","","300","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mn Te -","- Mn Te -","- Mn2 Te2 -","2","0.0833333","","Hamilton, Parker K.; Moya, Jaime M.; Hallas, Alannah M.; Morosan, E.; Baral, Raju; Frandsen, Benjamin A.","Symmetry-mode analysis for local structure investigations using pair distribution function data","Journal of Applied Crystallography","2023","56","4","","","10.1107/S1600576723005794","powder diffraction","","1.242","neutrons","","","","","","","","","0.147","","","","","","","","has coordinates","285348","2023-07-26","02:03:25",""
"2300710","4.9325","0.0012","6.8773","0.0016","22.462","0.005","84.728","0.004","84.78","0.004","86.014","0.004","754.2","0.3","296","2","296.15","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H14 N16 O20 -","- C20 H14 N16 O20 -","- C20 H14 N16 O20 -","1","0.5","","Wang, Zhiqiang; Xu, Jinjiang; Zhao, Zhi; Zhang, Zhenqi; Tong, Yi","A novel energetic cocrystal of DATNBI/TNT with low sensitivity and an unexpected polymorphic transition","Journal of Applied Crystallography","2023","56","5","","","10.1107/S160057672300729X","","","0.71073","MoKα","","0.1291","0.0782","","","0.2205","0.2874","","","","","","0.95","","","","has coordinates,has Fobs","285966","2023-09-02","02:06:41",""
"2300711","5.86","0.002","8.933","0.002","18.341","0.003","90","","90","","90","","960.1","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","NB5353","Graw, Nico; Ruth, Paul Niklas; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation.","Journal of applied crystallography","2023","56","Pt 5","1315","1321","10.1107/S1600576723007203","","","0.5134","InKα","","0.01","0.01","","","","0.014","","","","","","1.15","","","","has coordinates","286840","2023-10-06","23:59:32",""
"2300712","3.383","0.002","4.373","0.002","11.991","0.003","90","","90","","90","","177.39","0.14","100","2","100","2","","","","","","","","3","I m m m","-I 2 2","71","","","","- C4 Co Sc3 -","- C4 Co Sc3 -","- C8 Co2 Sc6 -","2","0.125","NB5354","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0097","0.0096","","","0.0259","0.026","","","","","","1.233","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300713","3.383","0.002","4.37","0.002","11.982","0.003","90","","90","","90","","177.14","0.14","100","2","100","2","","","","","","","","3","I m m m","-I 2 2","71","","","","- C4 Co Sc3 -","- C4 Co Sc3 -","- C8 Co2 Sc6 -","2","0.125","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0134","0.0133","","","0.0371","0.0371","","","","","","1.165","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300714","12.976","0.002","7.521","0.002","9.702","0.003","90","","116.4","0.02","90","","848.1","0.4","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Pt9 Sc2 Si3 -","- Pt9 Sc2 Si3 -","- Pt36 Sc8 Si12 -","4","0.5","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0304","0.0261","","","0.0565","0.0576","","","","","","1.086","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300715","12.958","0.003","7.52","0.002","9.711","0.002","90","","116.47","0.02","90","","847.1","0.4","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Pt9 Sc2 Si3 -","- Pt9 Sc2 Si3 -","- Pt36 Sc8 Si12 -","4","0.5","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0272","0.0221","","","0.0475","0.0488","","","","","","1.055","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300716","8.441","0.002","10.569","0.002","13.799","0.003","90","","90","","90","","1231","0.5","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- H4 Na2 O6 W -","- H4 Na2 O6 W -","- H32 Na16 O48 W8 -","8","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0192","0.0165","","","0.0332","0.0337","","","","","","1.261","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300717","8.434","0.002","10.553","0.002","13.792","0.003","90","","90","","90","","1227.5","0.5","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- H4 Na2 O6 W -","- H4 Na2 O6 W -","- H32 Na16 O48 W8 -","8","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0228","0.02","","","0.0449","0.0456","","","","","","1.273","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300718","5.789","0.002","5.958","0.002","12.286","0.003","90","","90","","90","","423.8","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0334","0.0301","","","0.0737","0.0751","","","","","","1.081","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300719","5.784","0.002","5.953","0.002","12.272","0.003","90","","90","","90","","422.6","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0329","0.0307","","","0.0779","0.0792","","","","","","1.109","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:44",""
"2300720","5.854","0.002","8.929","0.002","18.328","0.003","90","","90","","90","","958","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.56086","AgKα","","0.0111","0.0095","","","0.0124","0.0125","","","","","","1.07","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""
"2300721","5.86","0.002","8.933","0.002","18.341","0.003","90","","90","","90","","960.1","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.009","0.0079","","","0.0124","0.0124","","","","","","1.02","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""
"2300722","5.85","0.002","8.924","0.002","18.321","0.003","90","","90","","90","","956.5","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.0134","0.0116","","","0.0167","0.0168","","","","","","1.185","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""
"2300723","5.854","0.002","8.929","0.002","18.328","0.003","90","","90","","90","","958","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.56086","AgKα","","0.011","0.011","","","","0.013","","","","","","1.115","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""
"2300724","5.86","0.002","8.933","0.002","18.341","0.003","90","","90","","90","","960.1","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.01","0.01","","","","0.014","","","","","","1.15","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""
"2300725","5.85","0.002","8.924","0.002","18.321","0.003","90","","90","","90","","956.5","0.4","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Ruth, Paul Niklas; Graw, Nico; Ernemann, Tobias; Herbst-Irmer, Regine; Stalke, Dietmar","Indium <i>K</i>α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.","Journal of applied crystallography","2023","56","Pt 5","1322","1329","10.1107/S1600576723007215","","","0.5134","InKα","","0.014","0.014","","","","0.018","","","","","","1.288","","","","has coordinates,has Fobs","286841","2023-10-07","00:00:45",""