# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T01:58:46+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 = 54 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
"2300673","13.6088","0.0005","11.9627","0.0005","17.0791","0.0007","90","","112.45","0.001","90","","2569.72","0.18","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Cu K0.67 O5.33 S1.33 -","- Cu K0.666667 O5.33333 S1.33333 -","- Cu24 K16 O128 S32 -","24","3","IU5009","Borisov, Artem S.; Siidra, Oleg I.; Kovrugin, Vadim M.; Golov, Andrey A.; Depmeier, Wulf; Nazarchuk, Evgeny V.; Holzheid, Astrid","Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities","Journal of Applied Crystallography","2021","54","1","237","250","10.1107/S1600576720015824","","","0.71073","MoKα","","0.0278","0.0234","","","0.0587","0.0609","","","","","","1.027","","","","has coordinates,has Fobs","261803","2021-02-05","14:54:33",""
"2300674","15.9721","0.001","9.4576","0.0006","9.0679","0.0006","90","","93.635","0.001","90","","1367.02","0.15","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Cu K Na O8 S2 -","- Cu K Na O8 S2 -","- Cu8 K8 Na8 O64 S16 -","8","1","","Borisov, Artem S.; Siidra, Oleg I.; Kovrugin, Vadim M.; Golov, Andrey A.; Depmeier, Wulf; Nazarchuk, Evgeny V.; Holzheid, Astrid","Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities","Journal of Applied Crystallography","2021","54","1","237","250","10.1107/S1600576720015824","","","0.71073","MoKα","","0.0349","0.029","","","0.0817","0.0851","","","","","","1.19","","","","has coordinates,has Fobs","261803","2021-02-05","14:54:36",""
"2300675","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","The advanced treatment of hydrogen bonding in quantum crystallography","Journal of Applied Crystallography","2021","54","3","","","10.1107/S1600576721001126","","x-ray","0.35307","synchrotron","","0.0326","0.0326","","0.0193","0.0193","","","","1.5811","1.5811","1.5811","","","","","has coordinates,has disorder","301808","2025-08-19","18:56:15",""
"2300676","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","The advanced treatment of hydrogen bonding in quantum crystallography","Journal of Applied Crystallography","2021","54","3","","","10.1107/S1600576721001126","","x-ray","0.3532","synchrotron","","0.0158","0.0158","","0.016","0.016","","","","2.9139","2.9139","2.9139","","","","","has coordinates,has disorder","264617","2021-04-28","05:23:16",""
"2300677","10.224","0.006","4.804","0.003","11.987","0.007","90","","101.419","0.013","90","","577.1","0.6","92","2","92","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-Alanyl-glycyl-L-alanine","","","- C8 H17 N3 O5 -","- C8 H17 N3 O5 -","- C16 H34 N6 O10 -","2","1","","Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","The advanced treatment of hydrogen bonding in quantum crystallography","Journal of Applied Crystallography","2021","54","3","","","10.1107/S1600576721001126","","","0.6214","synchrotron","","0.0326","0.0326","","0.0243","0.0243","0.1025","","","2.4093","2.4093","2.4093","1.02","","","","has coordinates,has disorder","301808","2025-08-19","18:56:15",""
"2300678","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","The advanced treatment of hydrogen bonding in quantum crystallography","Journal of Applied Crystallography","2021","54","3","","","10.1107/S1600576721001126","","","0.71073","MoKα","","0.0173","0.0173","","0.0147","0.0147","0.0125","","","0.7156","0.7156","0.7156","0.646","","","","has coordinates,has disorder","301808","2025-08-19","18:56:15",""
"2300679","18.3464","0.0019","18.3464","0.0019","8.9241","0.0009","90","","90","","120","","2601.3","0.5","295","2","295","2","","","","","","","","2","R -3 :H","-R 3","148","","","","- Al6.31 B4.94 -","- Al6.31 B4.94333 -","- Al113.58 B88.98 -","18","1","","Malkin, Alexander I.; Chernyshev, Vladimir V.; Ryazantseva, Alena A.; Vasiliev, Alexander L.; Nickolsky, Maximilian S.; Shiryaev, Andrei A.","Formation and characterization of an Al-rich metastable phase in the Al‒B phase diagram","Journal of Applied Crystallography","2021","54","4","","","10.1107/S1600576721005756","powder diffraction","","1.5418","CuKα","","","","","","","","","0.087","1.537","","","","","","","has coordinates","267617","2021-07-17","06:23:46",""
"2300680","3.8006","0.0001","11.2125","0.0003","27.4464","0.0007","90","","92.272","0.003","90","","1168.69","0.05","298","","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 N2 O4 -","- C14 H10 N2 O4 -","- C56 H40 N8 O16 -","4","1","OC5009","Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R.","An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction","Journal of Applied Crystallography","2021","54","5","1349","1359","10.1107/S1600576721007469","","","0.534","","","0.0526","0.0418","","","0.1096","0.1203","","","","","","1.035","","","","has coordinates,has Fobs","269852","2021-10-07","14:27:18",""
"2300681","3.8006","0.0002","11.2165","0.0005","27.4621","0.0011","90","","92.271","0.005","90","","1169.77","0.09","298","","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 N2 O4 -","- C14 H10 N2 O4 -","- C56 H40 N8 O16 -","4","1","","Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R.","An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction","Journal of Applied Crystallography","2021","54","5","1349","1359","10.1107/S1600576721007469","","","0.534","","","0.077","0.0495","","","0.1037","0.1136","","","","","","0.828","","","","has coordinates,has disorder,has Fobs","269852","2021-10-07","14:27:22",""
"2300682","3.7999","0.0003","11.2238","0.0006","27.4932","0.0014","90","","92.277","0.006","90","","1171.64","0.13","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 N2 O4 -","- C14 H10 N2 O4 -","- C56 H40 N8 O16 -","4","1","","Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R.","An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction","Journal of Applied Crystallography","2021","54","5","1349","1359","10.1107/S1600576721007469","","","0.534","","","0.0758","0.0493","","","0.1025","0.1124","","","","","","0.822","","","","has coordinates,has Fobs","269852","2021-10-07","14:27:31",""
"2300683","9.6017","0.0002","13.3049","0.0004","6.4665","0.0001","90","","90","","90","","826.09","0.03","295","","295","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C8 H5 K0.992 O4 -","- C8 H5 K0.992 O4 -","- C32 H20 K3.968 O16 -","4","1","","Petrenko, Arsen; Novikova, Nataliya; Blagov, Alexander; Kulikov, Anton; Pisarevskii, Yury; Verin, Igor; Kovalchuk, Michail","Lateral deformations of a crystal of potassium acid phthalate in an external electric field","Journal of Applied Crystallography","2021","54","5","1317","1326","10.1107/S1600576721007366","","x-ray","0.71073","MoKα","","0.032","0.0244","","","0.0232","0.0245","","","","1.24","1.24","1.21","","","","has coordinates,has Fobs","269853","2021-10-07","14:27:38",""
"2300684","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103.15","","103.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria","Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model","Journal of Applied Crystallography","2021","54","4","1234","1243","10.1107/S160057672100580X","","","0.02508","electron","","0.141","0.1333","","","0.2674","0.2733","","","","","","1.41","","","","has coordinates","269432","2021-10-01","11:03:55",""
"2300685","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103.15","","103.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria","Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model","Journal of Applied Crystallography","2021","54","4","1234","1243","10.1107/S160057672100580X","","","0.02508","electron","","0.1409","0.1332","","","0.267","0.2729","","","","","","1.393","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2300686","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103.15","","103.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria","Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model","Journal of Applied Crystallography","2021","54","4","1234","1243","10.1107/S160057672100580X","","","0.02508","electron","","0.1408","0.1332","","","0.2668","0.2727","","","","","","1.392","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2300687","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103.15","","103.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria","Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model","Journal of Applied Crystallography","2021","54","4","1234","1243","10.1107/S160057672100580X","","","0.02508","electron","","0.1345","0.126","","","0.2553","0.2619","","","","","","1.337","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2300688","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103.15","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria","Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model","Journal of Applied Crystallography","2021","54","4","1234","1243","10.1107/S160057672100580X","","","0.02508","electron","","0.1353","0.1268","","","0.2553","0.2619","","","","","","1.336","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2300691","16.85","","16.85","","8.425","","90","","90","","90","","2392.05","","","","","","","","","","","","","5","P 1","P 1","1","","","","- C48 H60 N24 O8 Zn6 -","- C24 H30 N12 O4 Zn3 -","- C48 H60 N24 O8 Zn6 -","2","2","","Metz, Peter C.; Purdy, Stephen C.; Ryder, Matthew R.; Ganesan, Arvind; Nair, Sankar; Page, Katharine","Detailed total scattering analysis of disorder in ZIF-8","Journal of Applied Crystallography","2021","54","3","759","767","10.1107/S1600576721002843","","","","","","","","","","","","","","","","","","","","","has coordinates","274864","2022-05-04","01:56:57",""