# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-04-12T04:26:38+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 = 35 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
"2300043","11.72","0.006","6.831","0.004","11.045","0.006","90","","94.38","0.02","90","","881.7","0.8","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","2,4-dinitro-N-phenyl-6-(phenyldiazenyl)-benzamide","","- C19 H13 N5 O5 -","- C19 H13 N5 O5 -","- C38 H26 N10 O10 -","2","1","","Chernyshev, Vladimir V.; Yatsenko, Alexandr V.; Kuvshinov, Alexandr M.; Shevelev, Svyatoslav A.","Unexpected molecular structure from laboratory powder diffraction data","Journal of Applied Crystallography","2002","35","6","669","673","10.1107/S0021889802014012","","","1.5418","CuKα","","","","","","","","","","4.04","","","","","","","has coordinates","301808","2025-08-19","18:56:13",""
"2300044","22.788","0.008","13.018","0.006","6.92","0.003","90","","90","","90","","2052.8","1.5","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(2-methoxyphenyl-2-(methoxyphenyldiazenyl)-4,6-dinitrobenzamide","","- C21 H17 N5 O7 -","- C21 H17 N5 O7 -","- C84 H68 N20 O28 -","4","1","","Chernyshev, Vladimir V.; Yatsenko, Alexandr V.; Kuvshinov, Alexandr M.; Shevelev, Svyatoslav A.","Unexpected molecular structure from laboratory powder diffraction data","Journal of Applied Crystallography","2002","35","6","669","673","10.1107/S0021889802014012","","","1.5418","CuKα","","","","","","","","","","4.14","","","","","","","has coordinates","301808","2025-08-19","18:56:13",""
"2300045","8.676","0.004","18.56","0.007","12.098","0.006","90","","90.38","0.02","90","","1948.1","1.5","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-methyl-2,4-dinitro-N-phenyl-6-(phenyldiazenyl)-benzamide","","- C20 H15 N5 O5 -","- C20 H15 N5 O5 -","- C80 H60 N20 O20 -","4","1","","Chernyshev, Vladimir V.; Yatsenko, Alexandr V.; Kuvshinov, Alexandr M.; Shevelev, Svyatoslav A.","Unexpected molecular structure from laboratory powder diffraction data","Journal of Applied Crystallography","2002","35","6","669","673","10.1107/S0021889802014012","","","1.5418","CuKα","","","","","","","","","","3.06","","","","","","","has coordinates","301808","2025-08-19","18:56:13",""
"2300056","8.15231","0.00003","8.15231","","8.15231","","90","","90","","90","","541.804","0.002","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- O Pb Sc Ta -","- O24 Pb8 Sc4 Ta4 -","- O24 Pb8 Sc4 Ta4 -","","","","Woodward, P. M.; Baba-Kishi, K. Z.","Crystal structures of the relaxor oxide Pb~2~(ScTa)O~6~ in the paraelectric and ferroelectric states","Journal of Applied Crystallography","2002","35","2","233","242","10.1107/S0021889802001280","","","","","","","","","","","","","","2.52","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300057","61.0155","0.0009","11.1836","0.0001","5.0827","0.0001","90","","90","","90","","3468.3","0.09","","","","","","","","","","","","4","?P?","","","","","","- C32 H53 N3 O6 -","","","1","","","Brenner, Simon; McCusker, Lynne B.; Baerlocher, Christian","The application of structure envelopes in structure determination from powder diffraction data","Journal of Applied Crystallography","2002","35","2","243","252","10.1107/S0021889802001759","","","","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300058","17.6547","0.0004","5.2932","0.0001","18.259","0.0003","90","","123.558","0.001","90","","1421.91","0.05","130","","130","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","famotidine","3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'- sulfamoylpropionamidine","","- C8 H15 N7 O2 S3 -","- C8 H15 N7 O2 S3 -","- C32 H60 N28 O8 S12 -","4","1","","Shankland, Kenneth; McBride, Lorraine; David, William I. F.; Shankland, Norman; Steele, Gerald","Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing","Journal of Applied Crystallography","2002","35","4","443","454","10.1107/S0021889802007835","","","0.850747","","","","","","","","","","","1.29","","","","","","","has coordinates","301808","2025-08-19","18:56:13",""
"2300099","10.59","0.004","10.29","0.006","7.478","0.002","90","","130.7","0.02","90","","617.8","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ytterbium potassium wolframate","","- K O8 W2 Yb -","- K O8 W2 Yb -","- K4 O32 W8 Yb4 -","4","0.5","","M.C. Pujol; X. Mateos; R. Solé; J. Massons; Jna. Gavaldà; X. Solans; F. Diaz; M. Aguiló","Structure, crystal growth and physical anisotropy of KYb(WO~4~)~2~, a new laser matrix","Journal of Applied Crystallography","2002","35","1","108","112","10.1107/S0021889801019914","","","0.71069","MoKα","","0.0464","0.0445","","","0.1106","0.1129","","","","","","1.004","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300102","37.766","0.001","37.766","0.001","5.7286","0.0002","90","","90","","120","","7075.9","0.4","110","1","110","","","","","","","","","4","R -3 :H","-R 3","148","","triphenyl phosphite","","- C18 H15 O3 P -","- C18 H15 O3 P -","- C324 H270 O54 P18 -","18","1","","Hernandez, Olivier; Hédoux, Alain; Lefebvre, Jacques; Guinet, Yannick; Descamps, Marc; Papoular, Robert; Masson, Olivier","<i>Ab</i> <i>initio</i> structure determination of triphenyl phosphite by powder synchrotron X-ray diffraction","Journal of Applied Crystallography","2002","35","2","212","219","10.1107/S0021889802000511","","","0.850871","synchrotron","","","","","","","","","","1.64","","","","","","","has coordinates","301808","2025-08-19","18:56:13",""
"2300531","10.54504","","10.54504","","10.54504","","90","","90","","90","","1172.59","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Er2 O3 -","- Er2 O3 -","- Er32 O48 -","16","0.333333","","Heiba, Z.; Okuyucu, H.; Hascicek, Y.S.","X-ray structure determination of the rare earth oxides (Er1-u Gdu)2 O3 applying the Rietveld method","Journal of Applied Crystallography","2002","35","","577","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","303130","2025-11-01","10:28:42",""
"2300532","10.6511","","10.6511","","10.6511","","90","","90","","90","","1208.32","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Er0.8 Gd0.2)2 O3","","- Er1.6 Gd0.4 O3 -","- Er1.61 Gd0.39 O3 -","- Er25.76 Gd6.24 O48 -","16","0.333333","","Heiba, Z.; Okuyucu, H.; Hascicek, Y.S.","X-ray structure determination of the rare earth oxides (Er1-u Gdu)2 O3 applying the Rietveld method","Journal of Applied Crystallography","2002","35","","577","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","156804","2020-10-21","18:00:00",""
"2300533","10.73652","","10.73652","","10.73652","","90","","90","","90","","1237.63","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Er0.5 Gd0.5)2 O3","","- Er Gd O3 -","- Er1.02 Gd0.98 O3 -","- Er16.32 Gd15.68 O48 -","16","0.333333","","Heiba, Z.; Okuyucu, H.; Hascicek, Y.S.","X-ray structure determination of the rare earth oxides (Er1-u Gdu)2 O3 applying the Rietveld method","Journal of Applied Crystallography","2002","35","","577","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300534","10.7911","","10.7911","","10.7911","","90","","90","","90","","1256.6","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Er0.2 Gd0.8)2 O3","","- Er0.4 Gd1.6 O3 -","- Er0.4 Gd1.6 O3 -","- Er6.4 Gd25.6 O48 -","16","0.333333","","Heiba, Z.; Okuyucu, H.; Hascicek, Y.S.","X-ray structure determination of the rare earth oxides (Er1-u Gdu)2 O3 applying the Rietveld method","Journal of Applied Crystallography","2002","35","","577","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","156809","2020-10-21","18:00:00",""
"2300535","5.4089","","9.0309","","5.4144","","90","","112.498","","90","","244.35","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Li2 (Zr O3)","","- Li2 O3 Zr -","- Li2 O3 Zr -","- Li8 O12 Zr4 -","4","0.5","","Heiba, Z.K.; El Sayed, K.","Structural and anisotropic thermal expansion correlation of Li2 Zr O3 at different temperatures","Journal of Applied Crystallography","2002","35","","634","636","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300544","5.1487","","5.2023","","5.3231","","90","","99.164","","90","","140.76","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Zr O2","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Winterer, M.; Delaplane, R.; McGreevy, R.","X-ray diffraction, neutron scattering and EXAFS spectroscopy of monoclinic zirconia: analysis by Rietveld refinement and reverse Monte Carlo simulations","Journal of Applied Crystallography","2002","35","","434","442","","","","","","","","","","","","","","","","","","","","","","has coordinates","303130","2025-11-01","10:28:42",""
"2300586","8.15231","","8.15231","","8.15231","","89.8488","","89.8488","","89.8488","","541.798","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Pb2 ((Sc Ta) O6)","","- O6 Pb2 Sc Ta -","- O6 Pb2 Sc Ta -","- O24 Pb8 Sc4 Ta4 -","4","1.33333","","Woodward, P.M.; Baba-Kishi, K.Z.","Crystal structures of the relaxor oxide Pb2 (Sc Ta) O6 in the paraelectric and ferroelectric states","Journal of Applied Crystallography","2002","35","","233","242","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""