# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T12:08:05+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 = 37 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
"2300002","2.7954","","6.3078","","10.6017","","90","","90","","90","","186.938","","","","","","","","","","","","","4","?P?","","","","","","- Ca0.816 Co0.28 Cu0.72 O2 -","","","4","","","Dominique Grebille; Sebastien Lambert; Francoise Bouree; Vaclav Petricek","Contribution of powder diffraction for structure refinements of aperiodic misfit cobalt oxides","Journal of Applied Crystallography","2004","37","5","823","831","10.1107/S0021889804018096","","neutron","1.2251","neutron","","0.0287","0.0269","","","0.0241","0.0243","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300003","5.7491","0.0008","6.4104","0.0009","12.1002","0.0017","93.56","0.012","95.542","0.012","114.013","0.011","402.91","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- H6 O9 P2 Sr -","- H2 O9 P2 Sr -","- H4 O18 P4 Sr2 -","2","1","","Bolte, Michael","<i>TWINLAW</i> and <i>HKLF</i>5: two programs for the handling of non-merohedral twins","Journal of Applied Crystallography","2004","37","1","162","165","10.1107/S0021889803027146","","","0.71073","MoKα","","0.0563","0.0539","","","0.152","0.1532","","","","","","1.096","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300020","13.2272","0.0007","8.1692","0.0005","14.892","0.0008","90","","109.164","0.001","90","","1520","0.2","298","1","298","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","gamma-HNIW, gamma-CL20","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","0.0411","","","0.1047","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300021","13.167","0.0003","8.1676","0.0001","14.8436","0.0001","90","","109.001","0.001","90","","1509.34","0.04","250","1","250","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","gamma-HNIW, gamma-CL20","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","0.0387","","","0.0985","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300022","13.1156","0.0007","8.1713","0.0004","14.8059","0.0008","90","","108.841","0.001","90","","1501.75","0.14","200","1","200","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","gamma-HNIW, gamma-CL20","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","0.0369","","","0.0932","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300023","13.0698","0.0004","8.1737","0.0003","14.7718","0.0005","90","","108.696","0.001","90","","1494.78","0.09","150","1","150","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","gamma-HNIW, gamma-CL20","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","0.0351","","","0.0894","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300024","13.0342","0.0003","8.1773","0.0002","14.7465","0.0002","90","","108.566","0.001","90","","1489.95","0.05","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","gamma-HNIW, gamma-CL20","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","0.034","","","0.088","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300025","8.8628","0.0011","12.5928","0.0016","13.3947","0.0017","90","","106.92","0.002","90","","1430.2","0.3","298","1","298","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300026","8.8408","0.0009","12.5622","0.0012","13.3577","0.0013","90","","106.82","0.002","90","","1420","0.2","250","1","250","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300027","8.8212","0.001","12.5368","0.0014","13.333","0.0015","90","","106.74","0.002","90","","1412","0.3","200","1","200","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300028","8.8004","0.001","12.4992","0.0014","13.2985","0.0015","90","","106.622","0.002","90","","1401.7","0.3","150","1","150","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300029","8.791","0.0018","12.481","0.003","13.285","0.003","90","","106.55","0.03","90","","1397.2","0.5","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","","","Journal of Applied Crystallography","2004","37","","791","797","10.1107/S0021889804017832","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300041","9.955","0.006","9.955","0.006","9.955","0.006","90","","90","","90","","986.5","1","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Ag7 Cl O12 -","- Ag7 Cl O11.9 -","- Ag28 Cl4 O47.6 -","4","0.0208333","","","","Journal of Applied Crystallography","2004","37","","318","324","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2300042","3.9447","0.0006","13.028","0.002","5.6407","0.0009","90","","93.177","0.012","90","","289.44","0.08","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","acetic acid","","- C2 H4 O2 -","- C2 H4 O2 -","- C8 H16 O8 -","4","1","","Dawson, Alice; Allan, David R.; Parsons, Simon; Ruf, Michael","Use of a CCD diffractometer in crystal structure determinations at high pressure","Journal of Applied Crystallography","2004","37","3","410","416","10.1107/S0021889804007149","","","0.71073","MoKα","","0.0585","0.0379","","0.0892","0.0828","0.0892","","","","","","1.0384","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300046","24.30122","0.00017","20.57261","0.00014","4.86719","0.00003","90","","90","","90","","2433.3","0.03","293","","295","","","","","","","","","3","P 21 21 2","P 2 2ab","18","Gamma Sorbitol","","","- C6 H14 O6 -","- C6 H14 O6 -","- C72 H168 O72 -","12","3","","Rukiah, Mwaffak; Lefebvre, Jacques; Hernandez, Olivier; van Beek, Wouter; Serpelloni, Michel","Ab initiostructure determination of the Γ form of D-sorbitol (D-glucitol) by powder synchrotron X-ray diffraction","Journal of Applied Crystallography","2004","37","5","766","772","10.1107/s0021889804016206","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:47",""
"2300047","29.033","0.002","5.943","0.002","16.753","0.002","90","","90.562","0.007","90","","2890.5","1.1","296","1","","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C18 H18 Fe O -","- C18 H18 Fe O -","- C144 H144 Fe8 O8 -","8","2","","T. Koganezawa; K. Uno; H. Iwasaki; N. Nakamura; Y. Yoshimura; T. Shoji","A wide-bandpass multilayer monochromator and its application to the determination of absolute structure","Journal of Applied Crystallography","2004","37","1","136","142","10.1107/S002188980302630X","","","1.54178","CuKα","","","0.029","","","","0.066","","","","","","1","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300048","29.042","0.002","5.946","0.003","16.753","0.002","90","","90.587","0.008","90","","2892.8","1.5","296","1","","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C18 H18 Fe O -","- C18 H18 Fe O -","- C144 H144 Fe8 O8 -","8","2","","T. Koganezawa; K. Uno; H. Iwasaki; N. Nakamura; Y. Yoshimura; T. Shoji","A wide-bandpass multilayer monochromator and its application to the determination of absolute structure","Journal of Applied Crystallography","2004","37","1","136","142","10.1107/S002188980302630X","","","1.54178","CuKα","","","0.035","","","","0.077","","","","","","1.004","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300051","10.8429","0.0007","10.8429","0.0007","31.607","0.003","90","0.005","90","0.005","120","0.005","3218.1","0.5","10","1","10","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 N24 Zn -","- C24 H48 B2 F8 N24 Zn -","- C72 H144 B6 F24 N72 Zn3 -","3","0.166667","","Hartmunt Spiering; Philipp Gutlich","The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~","Journal of Applied Crystallography","2004","37","4","589","595","10.1107/S0021889804011720","","","0.71073","MoKα","","0.0263","0.0257","","0.0613","0.061","","","","1.091","1.101","1.101","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300052","10.881","0.002","10.881","0.002","31.48","0.008","90","0.005","90","0.005","120","0.005","3227.8","1.2","10","1","10","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C72 H144 B6 F24 Fe3 N72 -","3","0.166667","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~","Journal of Applied Crystallography","2004","37","4","589","595","10.1107/S0021889804011720","","","0.71073","MoKα","","0.0468","0.0323","","0.076","0.0722","","","","1.075","1.146","1.146","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300053","10.701","0.002","10.701","0.002","31.9","0.008","90","0.005","90","0.005","120","0.005","3163.5","1.2","10","1","10","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C72 H144 B6 F24 Fe3 N72 -","3","0.166667","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~","Journal of Applied Crystallography","2004","37","4","589","595","10.1107/S0021889804011720","","","0.71073","MoKα","","0.0446","0.0359","","0.0875","0.0851","","","","1.105","1.176","1.176","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300054","10.8575","0.0005","10.8575","0.0005","31.56","0.003","90","0.005","90","0.005","120","0.005","3222","0.4","10","1","10","1","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.46 N24 Zn0.54 -","- C24 H48 B2 F8 Fe0.46 N24 Zn0.54 -","- C72 H144 B6 F24 Fe1.38 N72 Zn1.62 -","3","0.166667","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~","Journal of Applied Crystallography","2004","37","4","589","595","10.1107/S0021889804011720","","","0.71073","MoKα","","0.0275","0.0269","","0.072","0.0716","","","","1.103","1.113","1.113","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300055","10.7719","0.0006","10.7719","0.0006","31.763","0.003","90","0.005","90","0.005","120","0.005","3191.8","0.4","10","1","10","1","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.46 N24 Zn0.54 -","- C24 H48 B2 F8 Fe0.46 N24 Zn0.54 -","- C72 H144 B6 F24 Fe1.38 N72 Zn1.62 -","3","0.166667","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~","Journal of Applied Crystallography","2004","37","4","589","595","10.1107/S0021889804011720","","","0.71073","MoKα","","0.0272","0.0266","","0.0697","0.0694","","","","1.061","1.068","1.068","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300059","20.2906","0.0004","6.9952","0.0001","20.1137","0.0004","90","","109.663","0.001","90","","2688.4","0.09","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H11 Cl2 N O2 -","- C14 H11 Cl2 N O2 -","- C112 H88 Cl16 N8 O16 -","8","1","","Muangsin, Nongnuj; Prajuabsook, Malee; Chimsook, Pitiporn; Chantarasiri, Nuanphun; Siraleartmukul, Krisana; Chaichit, Narongsak; Hannongbua, Supot","Structure determination of diclofenac in a diclofenac-containing chitosan matrix using conventional X-ray powder diffraction data","Journal of Applied Crystallography","2004","37","2","288","294","10.1107/S0021889804002353","","","0.71073","MoKα","","0.0399","0.0338","","","0.0904","0.0942","","","","","","1.021","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300060","20.298","0.004","6.993","0.004","20.107","0.004","90","0.02","109.6","0.02","90","0.02","2688.7","1.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H11 Cl2 N O2 -","- C14 H7 Cl2 N O2 -","- C112 H56 Cl16 N8 O16 -","8","1","","Muangsin, Nongnuj; Prajuabsook, Malee; Chimsook, Pitiporn; Chantarasiri, Nuanphun; Siraleartmukul, Krisana; Chaichit, Narongsak; Hannongbua, Supot","Structure determination of diclofenac in a diclofenac-containing chitosan matrix using conventional X-ray powder diffraction data","Journal of Applied Crystallography","2004","37","2","288","294","10.1107/S0021889804002353","","","0.71073","MoKα","","0.0886","0.0596","","","0.1189","0.1349","","","","","","0.81","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300061","5.08493","0.00014","6.73631","0.00018","4.514","0.00012","90","","90","","90","","154.621","","4.2","","4.2","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300062","5.08524","0.00017","6.7362","0.0002","4.51431","0.00013","90","","90","","90","","154.638","","20","","20","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300063","5.08475","0.00016","6.7367","0.0002","4.51394","0.00013","90","","90","","90","","154.622","","40","","40","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300064","5.08442","0.00016","6.7376","0.0002","4.51384","0.00013","90","","90","","90","","154.63","0.008","60","","60","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300065","5.08429","0.00017","6.7387","0.0002","4.51363","0.00013","90","","90","","90","","154.644","0.008","80","","80","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300066","5.08412","0.00016","6.7404","0.0002","4.51364","0.00013","90","","90","","90","","154.678","0.008","100","","100","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300067","5.08394","0.00017","6.7418","0.0002","4.51359","0.00013","90","","90","","90","","154.703","0.008","120","","120","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300068","5.08396","0.00016","6.7433","0.0002","4.51368","0.00013","90","","90","","90","","154.741","0.008","140","","140","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300069","5.08416","0.00017","6.7453","0.0002","4.51394","0.00013","90","","90","","90","","154.802","0.008","160","","160","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300070","5.084","0.00017","6.7469","0.0002","4.51405","0.00013","90","","90","","90","","154.838","0.008","180","","180","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300071","5.08411","0.00016","6.7483","0.0002","4.51457","0.00013","90","","90","","90","","154.891","0.008","200","","200","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300072","5.08426","0.00017","6.7498","0.0002","4.51509","0.00013","90","","90","","90","","154.948","0.008","220","","220","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300073","5.0843","0.00017","6.7513","0.0002","4.51556","0.00013","90","","90","","90","","154.999","0.008","240","","240","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300074","5.0842","0.00017","6.753","0.0002","4.51621","0.00013","90","","90","","90","","155.058","0.008","260","","260","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300075","5.08398","0.00016","6.7547","0.0002","4.5165","0.00013","90","","90","","90","","155.1","0.008","280","","280","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300076","5.08395","0.00017","6.7558","0.0002","4.51728","0.00013","90","","90","","90","","155.151","0.008","300","","300","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300077","5.08369","0.00016","6.7574","0.0002","4.51789","0.00013","90","","90","","90","","155.201","0.008","320","","320","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300078","5.0837","0.00017","6.7589","0.0002","4.51839","0.00014","90","","90","","90","","155.253","0.008","340","","340","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300079","5.08334","0.00016","6.7599","0.0002","4.51926","0.00013","90","","90","","90","","155.295","0.008","360","","360","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300080","5.08324","0.00017","6.7615","0.0002","4.51937","0.00014","90","","90","","90","","155.332","0.008","380","","380","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300081","5.08247","0.00017","6.7626","0.0002","4.52013","0.00014","90","","90","","90","","155.36","0.008","400","","400","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300082","5.08223","0.00017","6.7638","0.0002","4.52058","0.00014","90","","90","","90","","155.396","0.008","420","","420","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300083","5.08134","0.00017","6.7655","0.0002","4.52039","0.00014","90","","90","","90","","155.401","0.008","440","","440","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300084","5.08071","0.00017","6.767","0.0002","4.52047","0.00014","90","","90","","90","","155.419","0.008","460","","460","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300085","5.08104","0.00017","6.7689","0.0002","4.52139","0.00014","90","","90","","90","","155.504","0.008","480","","480","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300086","5.08233","0.00017","6.7704","0.0002","4.52219","0.00014","90","","90","","90","","155.606","0.008","500","","500","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300087","5.08326","0.00017","6.7732","0.0002","4.52326","0.00014","90","","90","","90","","155.736","0.008","520","","520","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300088","5.08468","0.00016","6.7749","0.0002","4.52433","0.00013","90","","90","","90","","155.855","0.008","540","","540","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300089","5.08644","0.00016","6.7772","0.0002","4.52559","0.00013","90","","90","","90","","156.005","0.008","560","","560","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300090","5.08801","0.00016","6.7791","0.0002","4.52694","0.00013","90","","90","","90","","156.144","0.008","580","","580","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300091","5.0899","0.00016","6.781","0.0002","4.52797","0.00013","90","","90","","90","","156.281","0.008","600","","600","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- C Fe3 -","- C Fe3 -","- C4 Fe12 -","4","0.5","","Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John","Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction","Journal of Applied Crystallography","2004","37","1","82","90","10.1107/S0021889803024695","","","","","","","","","","","","","","","","","","","","","has coordinates","282477","2023-04-06","11:50:26",""
"2300092","6.6298","0.0002","8.9515","0.0002","7.3502","0.0001","90","","113.792","0.001","90","","399.139","0.016","170","3","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Al Ca O5 Ta -","- Al Ca O5 Ta -","- Al4 Ca4 O20 Ta4 -","4","1","","Malcherek, Thomas; Borowski, Markus; Bosenick, Anne","Structure and phase transitions of CaTaOAlO~4~","Journal of Applied Crystallography","2004","37","1","117","122","10.1107/S002188980302689X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300100","24.8727","0.0006","5.80729","0.00017","8.7615","0.0003","90","","100.062","0.0017","90","","1246.07","0.07","150","0.5","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","meta-toluidine","","","- C7 H9 N -","- C7 H9 N -","- C56 H72 N8 -","8","2","","Lefebvre, Jacques; Descamps, Marc; Hemon, Stephanie; Dzyabchenko, Alexander","Ab initio structure determination of meta-toluidine by powder X-ray diffraction","Journal of Applied Crystallography","2004","37","","464","471","10.1107/S0021889804006478","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300101","5.11635","0.0001","5.11635","0.0001","8.3673","0.0002","90","","90","","120","","189.687","0.007","297","","297","","","","","","","","","4","P 63 2 2","P 6c 2c","182","strontium europium aluminate","strontium europium aluminate","","- Al2 Eu0.136 O4 Sr0.864 -","- Al2 Eu0.136 O3.999 Sr0.864 -","- Al4 Eu0.272 O7.998 Sr1.728 -","2","0.166667","","Chao-Nan, Xu; Wen-Sheng Shi","Observation of orientational disorder in the hexagonal stuffed tridymite Sr~0.864~Eu~0.136~Al~2~O~4~ by the maximum-entropy method","Journal of Applied Crystallography","2004","37","5","698","702","10.1107/S002188980401430X","","","0.77571","","","","","","","","","","","1.8","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2300103","20.695","0.007","8.054","0.002","15.157","0.004","90","","112.09","0.002","90","","2340.9","1.2","291","2","291","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H22 Cu N8 O6 S2 -","- C18 H22 Cu N8 O6 S2 -","- C72 H88 Cu4 N32 O24 S8 -","4","1","","García-Cuesta, M. C.; Lozano, A. M.; Meléndez-Martínez, J. J.; Luna-Giles, F.; Ortiz, A. L.; González-Méndez, L. M.; Cumbrera, F. L.","Structure determination of nitrato-κ<i>O</i>-bis[2-(2-pyridyl-κ<i>N</i>)amino-5,6-dihydro-4<i>H</i>-1,3-thiazine-κ<i>N</i>]copper(II) nitrate <i>via</i> molecular modelling coupled with X-ray powder diffractometry","Journal of Applied Crystallography","2004","37","6","993","999","10.1107/S0021889804024653","","","1.54183","CuKα","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300389","8.5627","0.0002","10.4508","0.0006","35.5429","0.0017","90","","94.294","0.003","90","","3171.7","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33 H33 N3 O6 Pd S3 -","- C33 H33 N3 O6 Pd S3 -","- C132 H132 N12 O24 Pd4 S12 -","4","1","","Coles, Simon J.; Hursthouse, Michael B.","Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography","Journal of Applied Crystallography","2004","37","6","988","","10.1107/S0021889804025166","","","0.71073","MoKα","","0.0461","0.0388","","","0.0982","0.1104","","","","","","1.811","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300390","8.5467","0.0004","10.4343","0.0006","35.4794","0.0017","90","","94.325","0.003","90","","3155","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33 H33 N3 O6 Pd S3 -","- C33 H33 N3 O6 Pd S3 -","- C132 H132 N12 O24 Pd4 S12 -","4","1","","Coles, Simon J.; Hursthouse, Michael B.","Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography","Journal of Applied Crystallography","2004","37","6","988","","10.1107/S0021889804025166","","","0.71073","MoKα","","0.1382","0.0598","","","0.0919","0.1098","","","","","","0.978","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300545","6.69648","","8.97659","","7.36705","","90","","114.139","","90","","404.121","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ca (Ta O) (Al O4)","","- Al Ca O5 Ta -","- Al Ca O5 Ta -","- Al4 Ca4 O20 Ta4 -","4","0.5","","Malcherek, T.; Borowski, M.; Bosenick, A.","Structure and phase transition of Ca Ta O Al O4","Journal of Applied Crystallography","2004","37","","117","122","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""