# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T18:07:49+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 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
"1000032","4.7605","0.00005","4.7605","0.00005","12.9956","0.0002","90","","90","","120","","255.1","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Aluminium oxide - $-alpha","Corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","","Lutterotti, L; Scardi, P","Simultaneous structure and size-strain refinement by the Rietveld method","Journal of Applied Crystallography","1990","23","","246","252","10.1107/S0021889890002382","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"1001306","9.317","0.003","5.752","0.001","5.105","0.001","90","","90","","90","","273.6","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001307","9.315","0.003","5.747","0.001","5.102","0.001","90","","90","","90","","273.1","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001308","9.306","0.003","5.742","0.001","5.097","0.001","90","","90","","90","","272.4","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001309","9.298","0.003","5.736","0.001","5.092","0.001","90","","90","","90","","271.6","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001310","9.287","0.003","5.731","0.002","5.089","0.001","90","","90","","90","","270.9","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001311","9.274","0.003","5.727","0.002","5.085","0.001","90","","90","","90","","270.1","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001312","9.266","0.003","5.72","0.002","5.08","0.001","90","","90","","90","","269.2","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001313","9.259","0.004","5.714","0.002","5.075","0.001","90","","90","","90","","268.5","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","GERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001314","9.261","0.004","5.707","0.002","5.074","0.001","90","","90","","90","","268.2","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","DIGERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001315","9.254","0.004","5.699","0.002","5.073","0.002","90","","90","","90","","267.5","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","DIGERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.026","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001316","9.247","0.004","5.689","0.002","5.072","0.002","90","","90","","90","","266.8","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","DIGERMANIUM DINITRIDE OXIDE","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Srinivasa, S R; Cartz, L; Jorgensen, J D; Labbe, J C","Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O","Journal of Applied Crystallography","1979","12","","511","516","10.1107/S0021889879013182","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004020","6","0.002","6","0.002","6","0.002","54.42","0.03","54.42","0.03","54.42","0.03","132.9","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Calcium trioxostannate","","- Ca O3 Sn -","- Ca O3 Sn -","- Ca2 O6 Sn2 -","2","0.333333","","Durand, B; Loiseleur, H","Crystal data for an ilmenite variety of calcium stannate Ca Sn O~3~","Journal of Applied Crystallography","1978","11","","289","290","","","","","","","0.092","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008036","4.6964","0.0009","5.8287","0.001","4.8736","0.0007","91.63","0.01","92.44","0.01","82.79","0.01","132.2","","","","","","","","","","","","","3","P -1","-P 1","2","","COPPER TUNGSTATE","","- Cu O4 W -","- Cu O4 W -","- Cu2 O8 W2 -","2","1","","Klein, S; Weitzel, H","Pernod - ein Programm zur Verfeinerung von Kristall-Strukturparametern aus Neutronenbeugungspulverdiagrammen","Journal of Applied Crystallography","1975","8","","54","59","10.1107/S0021889875009521","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100041","4.198","0.002","4.198","0.002","8.591","0.005","90","","90","","90","","151.4","","","","","","","","","","","","","2","I 41/a m d :1","I 4bw 2bw -1bw","141","","Titanium nitride (1/0.61) - $-alpha","","- N0.61 Ti -","- N0.61 Ti -","- N4.88 Ti8 -","8","0.25","","Nagakura, S; Kusunoki, T","Structure of Ti Nx studied by electron diffraction and microscopy","Journal of Applied Crystallography","1977","10","","52","56","10.1107/S0021889877012795","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300000","15.7797","0.0004","5.3085","0.0002","9.3757","0.0003","90","","93.357","0.003","90","","784.02","0.04","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-borophenylboronic acid","","- C6 H6 B Br O2 -","- C6 H6 B Br O2 -","- C24 H24 B4 Br4 O8 -","4","1","","Nattamai S. P. Bhuvanesh; Joseph H. Reibenspies; Peter L. Lee; Yuegang Zhang","A novel strategy for <i>ab initio</i> structure determination using micro-powder X-ray diffraction: structure solution and refinement of 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine","Journal of Applied Crystallography","2005","38","4","632","638","10.1107/S0021889805015827","","","0.619383","synchrotron","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300001","18.9289","0.0006","21.8872","0.0006","4.8842","0.0002","90","","90","","90","","2023.53","0.12","295","","295","","","","","","","","","5","P n m a","-P 2ac 2n","62","","Tris(4-bromophenyl)boroxine","","- C18 H12 B3 Br3 O3 -","- C18 B3 Br3 O3 -","- C72 B12 Br12 O12 -","4","0.5","","Nattamai S. P. Bhuvanesh; Joseph H. Reibenspies; Peter L. Lee; Yuegang Zhang","A novel strategy for <i>ab initio</i> structure determination using micro-powder X-ray diffraction: structure solution and refinement of 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine","Journal of Applied Crystallography","2005","38","4","632","638","10.1107/S0021889805015827","","","0.619383","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"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",""
"2300004","9.3129","0.0004","5.4458","0.0002","9.0261","0.0003","90","","101.464","0.001","90","","448.64","0.03","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structure of β-NTO","Journal of Applied Crystallography","2003","36","2","280","285","10.1107/S002188980300092X","","","0.56086","AgKα","","0.0412","0.0412","","0.0931","0.0931","","","","1.104","1.104","1.104","","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300005","9.3185","0.0004","5.4615","0.0002","9.0475","0.0003","90","","101.332","0.001","90","","451.48","0.03","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structure of β-NTO","Journal of Applied Crystallography","2003","36","2","280","285","10.1107/S002188980300092X","","","0.56086","AgKα","","0.0392","0.0392","","0.0921","0.0921","","","","1.077","1.077","1.077","","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300006","9.322","0.0004","5.4791","0.0002","9.0685","0.0003","90","","101.182","0.001","90","","454.39","0.03","200","1","200","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structure of β-NTO","Journal of Applied Crystallography","2003","36","2","280","285","10.1107/S002188980300092X","","","0.56086","AgKα","","0.0369","0.037","","0.0905","0.0905","","","","1.094","1.095","1.095","","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300007","9.3233","0.0004","5.4977","0.0002","9.0885","0.0003","90","","101.019","0.001","90","","457.26","0.03","250","1","250","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structure of β-NTO","Journal of Applied Crystallography","2003","36","2","280","285","10.1107/S002188980300092X","","","0.56086","AgKα","","0.0364","0.0364","","0.09","0.09","","","","1.063","1.064","1.064","","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300008","9.3207","0.0004","5.5215","0.0002","9.1102","0.0003","90","","100.87","0.001","90","","460.44","0.03","298","1","298","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structure of β-NTO","Journal of Applied Crystallography","2003","36","2","280","285","10.1107/S002188980300092X","","","0.56086","AgKα","","0.0438","0.0438","","0.1081","0.1081","","","","1.105","1.105","1.105","","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300009","4.2928","0.0001","9.3043","0.0002","10.5438","0.0003","85.236","0.002","82.032","0.002","81.19","0.002","411.326","0.018","100","1","100","1","","","","","","","","4","P -1","-P 1","2","biguanidinium mono-dinitramide","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0903","0.056","","0.1497","0.1303","","","","1.068","1.131","1.131","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300010","4.3114","0.0003","9.3227","0.0005","10.5781","0.0006","84.918","0.001","81.686","0.002","80.928","0.002","414.5","0.04","150","1","150","1","","","","","","","","4","P -1","-P 1","2","biguanidinium mono-dinitramide","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0972","0.056","","0.1502","0.1266","","","","1.056","1.107","1.107","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300011","4.3312","0.0003","9.3456","0.0005","10.622","0.0006","84.541","0.001","81.285","0.002","80.632","0.002","418.23","0.04","200","1","200","1","","","","","","","","4","P -1","-P 1","2","biguanidinium mono-dinitramide","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.1095","0.0584","","0.1578","0.1315","","","","1.021","1.114","1.114","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300012","4.3535","0.0001","9.3742","0.0004","10.6783","0.0004","84.072","0.001","80.834","0.002","80.273","0.002","422.73","0.03","250","1","250","1","","","","","","","","4","P -1","-P 1","2","biguanidinium mono-dinitramide","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.1202","0.0591","","0.1538","0.1249","","","","1.033","1.142","1.142","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300013","4.3738","0.0003","9.4027","0.0005","10.7433","0.0006","83.518","0.002","80.343","0.002","79.867","0.002","427.18","0.04","298","1","298","1","","","","","","","","4","P -1","-P 1","2","biguanidium mono-dinitramide","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.1484","0.0689","","0.1825","0.1452","","","","1.021","1.18","1.18","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300014","11.6824","0.0003","8.145","","13.0023","0.0003","90","","117.407","0.001","90","","1098.34","0.04","85","1","85","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0435","0.0365","","0.11","0.1053","","","","1.075","1.126","1.126","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300015","11.7008","0.0008","8.1485","0.0005","13.0111","0.0009","90","","117.337","0.001","90","","1101.99","0.13","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0441","0.0373","","0.1101","0.1045","","","","1.101","1.133","1.133","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300016","11.7551","0.0005","8.1557","0.0003","13.0302","0.0004","90","","117.005","0.001","90","","1113.01","0.07","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0455","0.0371","","0.1054","0.0995","","","","1.051","1.087","1.087","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300017","11.7973","0.0004","8.1492","0.0003","13.0286","0.0003","90","","116.639","0.001","90","","1119.59","0.06","200","1","200","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0535","0.0421","","0.1267","0.119","","","","1.084","1.129","1.129","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300018","11.8391","0.0009","8.1392","0.0006","13.0265","0.001","90","","116.225","0.001","90","","1126.04","0.15","250","1","250","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0582","0.0456","","0.1384","0.1287","","","","1.067","1.117","1.117","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300019","11.8959","0.0006","8.1349","0.0004","13.0359","0.0005","90","","115.806","0.001","90","","1135.7","0.09","298","1","298","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","biguanidinium bis-dinitramide","","","- C4 H18 N22 O16 -","- C4 H18 N22 O16 -","- C8 H36 N44 O32 -","2","0.25","","Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan","Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides","Journal of Applied Crystallography","2003","36","6","1334","1341","10.1107/S0021889803016182","","","0.71073","MoKα","","0.0641","0.0467","","0.1428","0.1302","","","","1.04","1.099","1.099","","","","","has coordinates","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",""
"2300030","5.98709","0.00004","4.72008","0.00003","10.357","0.00008","90","","90.8913","0.0003","90","","292.649","0.004","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Fe Ni0.5 O4 P -","- Fe Ni0.5 O4 P -","- Fe4 Ni2 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300031","5.987146","0.000018","4.720383","0.000016","10.35681","0.00003","90","","90.8902","0.0003","90","","292.665","0.0016","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Fe Ni0.5 O4 P -","- Fe1.0005 Ni0.4995 O4 P -","- Fe4.002 Ni1.998 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300032","5.98729","0.00005","4.71923","0.00004","10.35671","0.00008","90","","90.8886","0.0004","90","","292.598","0.004","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Fe Ni0.5 O4 P -","- Fe0.9999 Ni0.5001 O4 P -","- Fe3.9996 Ni2.0004 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300033","8.8828","0.0003","11.1738","0.0003","6.14402","0.00018","90","","99.348","0.003","90","","601.72","0.03","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Fe3 O8 P2 -","- Fe3 O8 P2 -","- Fe12 O32 P8 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300034","6.643","0.003","8.447","0.005","4.495","0.003","90.43","0.04","103.8","0.04","92.49","0.06","244.7","0.2","","","","","","","","","","","","3","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- Fe2 O7 P2 -","- Fe2 O7 P2 -","- Fe4 O14 P4 -","2","","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300035","5.98701","0.00002","4.719891","0.000017","10.35657","0.00004","90","","90.8909","0.0002","90","","292.621","0.0018","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Fe Ni0.5 O4 P -","- Fe0.99995 Ni0.50005 O4 P -","- Fe3.9998 Ni2.0002 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300036","5.98701","0.00002","4.719891","0.000017","10.35657","0.00004","90","","90.8909","0.0002","90","","292.621","0.0018","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Co0.5 Fe O4 P -","- Co0.50005 Fe0.99995 O4 P -","- Co2.0002 Fe3.9998 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300037","5.98701","0.00002","4.719891","0.000017","10.35657","0.00004","90","","90.8909","0.0002","90","","292.621","0.0018","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Cu0.5 Fe O4 P -","- Cu0.50005 Fe0.99995 O4 P -","- Cu2.0002 Fe3.9998 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300038","5.83104","0.00015","4.69778","0.00013","10.1098","0.0003","90","","91.1288","0.0016","90","","276.883","0.013","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ni3 O8 P2 -","- Ni3 O8 P2 -","- Ni6 O16 P4 -","2","0.5","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300039","13.1459","0.0016","8.2711","0.0011","8.9714","0.0011","90","","104.949","0.009","90","","942.5","0.2","","","","","","","","","","","","3","B 21/c","","","","","","- Ni2 O7 P2 -","- Ni2 O7 P2 -","- Ni16 O56 P16 -","8","","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300040","5.994351","0.00001","4.724935","0.000009","10.369383","0.000018","90","","90.891","0.0001","90","","293.656","0.0009","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Fe Ni0.5 O4 P -","- Fe0.9995 Ni0.5005 O4 P -","- Fe3.998 Ni2.002 O16 P4 -","4","1","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction","Journal of Applied Crystallography","2003","36","6","1361","1367","10.1107/S0021889803017515","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","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",""
"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","176809","2020-10-21","18:00:00",""
"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","176809","2020-10-21","18:00:00",""
"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","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",""
"2300049","10.8542","0.0001","10.8542","0.0001","10.8542","0.0001","90","","90","","90","","1278.77","0.02","293","","293","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Gadolinium Cerium oxide","","- Ce0.4 Gd0.6 O1.7 -","- Ce0.4 Gd0.6 O1.705 -","- Ce12.8 Gd19.2 O54.56 -","32","0.666667","","V. Grover; S. N. Achary; A. K. Tyagi","Structural analysis of excess-anion C-type rare earth oxide: a case study with Gd~1{-~<i>x</i>}Ce~<i>x~</i>O~1.5+<i>x~/2</i> (<i>x</i> = 0.20 and 0.40)","Journal of Applied Crystallography","2003","36","4","1082","1084","10.1107/S0021889803010288","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300050","10.8488","0.0001","10.8488","0.0001","10.8488","0.0001","90","","90","","90","","1276.87","0.02","293","","293","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Gadolinium Cerium oxide","","- Ce0.2 Gd0.8 O1.6 -","- Ce0.2 Gd0.8 O1.625 -","- Ce6.4 Gd25.6 O52 -","32","0.666667","","V. Grover; S. N. Achary; A. K. Tyagi","Structural analysis of excess-anion C-type rare earth oxide: a case study with Gd~1{-~<i>x</i>}Ce~<i>x~</i>O~1.5+<i>x~/2</i> (<i>x</i> = 0.20 and 0.40)","Journal of Applied Crystallography","2003","36","4","1082","1084","10.1107/S0021889803010288","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","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",""
"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","201980","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",""
"2300093","10.8041","0.0009","21.6945","0.0014","11.395","0.004","90","","117.33","0.03","90","","2372.7","1.1","118","1","118","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C20 H30 Cl2 Fe N6 O -","- C20 H30 Cl2 Fe N6 O -","- C80 H120 Cl8 Fe4 N24 O4 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","1.54178","CuKα","","0.1001","0.0754","","","0.1822","0.1965","","","","","","1.134","","","","has coordinates","209668","2020-10-21","18:00:00",""
"2300094","10.7098","0.0017","21.5711","0.0013","11.356","0.004","90","","116.62","0.03","90","","2345.4","1.1","100","1","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C20 H30 Cl2 Fe N6 O -","- C20 H30 Cl2 Fe N6 O -","- C80 H120 Cl8 Fe4 N24 O4 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","1.54178","CuKα","","0.0853","0.0644","","","0.1598","0.1728","","","","","","1.035","","","","has coordinates","209668","2020-10-21","18:00:00",""
"2300095","10.9348","0.0007","21.9329","0.0016","11.484","0.005","90","","117.59","0.02","90","","2441","1.2","200","1","200","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C20 H30 Cl2 Fe N6 O -","- C20 H30 Cl2 Fe N6 O -","- C80 H120 Cl8 Fe4 N24 O4 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","1.54178","CuKα","","0.1053","0.0757","","","0.181","0.1991","","","","","","1.094","","","","has coordinates","209668","2020-10-21","18:00:00",""
"2300096","10.7322","0.0014","21.5055","0.0007","11.323","0.002","90","","117.184","0.017","90","","2324.7","0.6","10","2","10","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C20 H30 Cl2 Fe N6 O -","- C20 H30 Cl2 Fe N6 O -","- C80 H120 Cl8 Fe4 N24 O4 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","0.71073","MoKα","","0.073","0.0595","","","0.1237","0.1301","","","","","","1.11","","","","has coordinates","209668","2020-10-21","18:00:00",""
"2300097","21.608","0.0018","21.6945","0.0014","11.395","0.004","90","0.005","117.33","0.03","90","0.005","4745","2","118","2","118","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C40 H60 Cl4 Fe2 N12 O2 -","- C40 H60 Cl4 Fe2 N12 O2 -","- C160 H240 Cl16 Fe8 N48 O8 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","1.54178","CuKα","","0.1468","0.0851","","","0.2121","0.2539","","","","","","0.999","","","","has coordinates","209668","2020-10-21","18:00:00",""
"2300098","10.949","0.003","21.825","0.005","11.37","0.002","90","","118.85","0.02","90","","2379.8","1.1","10","1","10","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","tris(2-Picolylamine)-iron(ii) chloride ethanol solvate","","- C20 H30 Cl2 Fe N6 O -","- C20 H30 Cl2 Fe N6 O -","- C80 H120 Cl8 Fe4 N24 O4 -","4","1","","Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp","The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation","Journal of Applied Crystallography","2005","38","3","528","536","10.1107/S0021889805009891","","","0.71073","MoKα","","0.1643","0.1392","","","0.2916","0.3084","","","","","","1.176","","","","has coordinates","209668","2020-10-21","18:00:00",""
"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",""
"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",""
"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","176435","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",""
"2300110","30.960745","","30.960745","","7.519782","","90","","90","","120","","6242.5","","","","","","","","","","","","","2","P 6/m m m","","","","","","?","- O216 Si108 -","- O216 Si108 -","","","ZM5033","Foster, M. D.; Treacy, M. M. J.; Higgins, J. B.; Rivin, I.; Balkovsky, E.; Randall, K. H.","A systematic topological search for the framework of ZSM-10","Journal of Applied Crystallography","2005","38","6","1028","1030","10.1107/S0021889805026038","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300111","3.875218","0.000008","3.875218","","37.20846","0.00011","90","","90","","120","","483.91","0.0017","","","","","","","","","","","","4","R 3 m :H","R 3 -2""","160","","","","- In2 Mn0.4 S4 Zn0.6 -","- In2 Mn0.4 S4 Zn0.6 -","- In6 Mn1.2 S12 Zn1.8 -","3","0.166667","","Ávila-Godoy, Rosario; Mora, Asiloé J.; Acosta-Najarro, Dwight R.; Delgado, Gerzon E.; López-Rivera, Santos A.; Fitch, Andrew N.; Mora, Andrés E.; Steeds, John W.","Structure of the quaternary alloy Zn~0.6~Mn~0.4~In~2~S~4~ from synchrotron powder diffraction and electron transmission microscopy","Journal of Applied Crystallography","2006","39","1","1","5","10.1107/S0021889805032656","","","0.499229","","","","","","","","","","","3.33","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300112","3.2494","0.0002","3.2494","0.0002","5.2054","0.0002","90","","90","","120","","47.598","0.005","293","2","293","2","","","","","","","","2","P 63 m c","P 6c -2c","186","zinc_oxide","","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","KO5022","Sowa, Heidrun; Ahsbahs, Hans","High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape","Journal of Applied Crystallography","2006","39","2","169","175","10.1107/S0021889805042457","","","0.71073","MoKα","","0.0149","0.0149","","0.0369","0.0369","","","","1.446","1.446","1.446","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300113","3.2342","0.0002","3.2342","0.0002","5.1772","0.0003","90","","90","","120","","46.899","0.005","293","2","293","2","","","","","","","","2","P 63 m c","P 6c -2c","186","zinc_oxide","","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","KO5022","Sowa, Heidrun; Ahsbahs, Hans","High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape","Journal of Applied Crystallography","2006","39","2","169","175","10.1107/S0021889805042457","","","0.71073","MoKα","","0.0163","0.0163","","0.0404","0.0404","","","","1.364","1.364","1.364","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300114","3.219","0.0003","3.219","0.0003","5.1489","0.0003","90","","90","","120","","46.205","0.007","293","2","293","2","","","","","","","","2","P 63 m c","P 6c -2c","186","zinc_oxide","","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","KO5022","Sowa, Heidrun; Ahsbahs, Hans","High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape","Journal of Applied Crystallography","2006","39","2","169","175","10.1107/S0021889805042457","","","0.71073","MoKα","","0.0179","0.0179","","0.0436","0.0436","","","","1.382","1.382","1.382","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300115","3.2049","0.0003","3.2049","0.0003","5.1216","0.0004","90","","90","","120","","45.558","0.007","293","2","293","2","","","","","","","","2","P 63 m c","P 6c -2c","186","zinc_oxide","","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","KO5022","Sowa, Heidrun; Ahsbahs, Hans","High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape","Journal of Applied Crystallography","2006","39","2","169","175","10.1107/S0021889805042457","","","0.71073","MoKα","","0.0221","0.0221","","0.0512","0.0512","","","","1.289","1.289","1.289","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300116","3.195","0.0003","3.195","0.0003","5.1027","0.0004","90","","90","","120","","45.11","0.007","293","2","293","2","","","","","","","","2","P 63 m c","P 6c -2c","186","zinc_oxide","","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","KO5022","Sowa, Heidrun; Ahsbahs, Hans","High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape","Journal of Applied Crystallography","2006","39","2","169","175","10.1107/S0021889805042457","","","0.71073","MoKα","","0.014","0.014","","0.0325","0.0325","","","","1.194","1.194","1.194","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300117","10.576","0.007","10.214","0.007","7.487","0.002","90","","130.68","0.04","90","","613.3","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- K Lu O8 W2 -","- K Lu O8 W2 -","- K4 Lu4 O32 W8 -","4","0.5","KS5080","Pujol, M. C.; Mateos, X.; Aznar, A.; Solans, X.; Suriñach, S.; Massons, J.; Díaz, F.; Aguiló, M.","Structural redetermination, thermal expansion and refractive indices of KLu(WO~4~)~2~","Journal of Applied Crystallography","2006","39","2","230","236","10.1107/S0021889806004328","","","0.71073","MoKα","","0.047","0.0356","","","0.0824","0.0828","","","","","","1.209","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300118","23.14422","0.00016","23.14422","0.00016","7.22333","0.00005","90","","90","","120","","3350.84","0.04","","","295","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Chlorartinite","Magnesium chloride aqua carbonete hydrate","","- C H5 Cl Mg2 O6 -","- C Cl Mg2 O7 -","- C18 Cl18 Mg36 O126 -","18","1","DB5003","Sugimoto, Kunihisa; Dinnebier, Robert E.; Schlecht, Thomas","Chlorartinite, a volcanic exhalation product also found in industrial magnesia screed","Journal of Applied Crystallography","2006","39","5","739","744","10.1107/S0021889806032109","","","0.64889","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300119","6.88","","11.91","","18.6","","90","","90","","90","","1524.1","","","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","?","- C64 H128 -","- C64 H128 -","","","DB5009","Immirzi, Attilio; Alfano, Davide; Tedesco, Consiglia","New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene","Journal of Applied Crystallography","2007","40","1","10","15","10.1107/S0021889806044955","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300120","8.446","0.001","9.123","0.001","11.779","0.002","72.26","0.01","80.94","0.01","67.33","0.01","796.8","0.2","23","1","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","1","0.5","DB5014","Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric","Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches","Journal of Applied Crystallography","2007","40","1","158","164","10.1107/S002188980605028X","","","0.71069","MoKα","","0.0623","0.0365","","","0.086","0.0903","","","","","","0.918","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2300121","8.6103","0.0007","9.2628","0.0008","11.9305","0.0009","72.903","0.007","80.057","0.007","66.911","0.008","834.84","0.13","180","1","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","1","0.5","DB5014","Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric","Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches","Journal of Applied Crystallography","2007","40","1","158","164","10.1107/S002188980605028X","","","0.71069","MoKα","","0.1371","0.0387","","","0.0635","0.0727","","","","","","0.619","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2300122","8.727","0.001","9.385","0.002","12.041","0.002","73.04","0.02","79.43","0.01","66.6","0.02","863.1","0.3","250","1","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","1","0.5","DB5014","Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric","Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches","Journal of Applied Crystallography","2007","40","1","158","164","10.1107/S002188980605028X","","","0.71069","MoKα","","0.1747","0.0551","","","0.1385","0.1603","","","","","","0.835","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2300123","8.581","0.002","9.196","0.002","11.948","0.003","73.34","0.02","80.53","0.02","67.24","0.02","831.4","0.4","23","1","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","1","0.5","DB5014","Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric","Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches","Journal of Applied Crystallography","2007","40","1","158","164","10.1107/S002188980605028X","","","0.71069","MoKα","","0.0967","0.0648","","","0.1429","0.153","","","","","","1.094","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2300124","8.642","0.001","9.224","0.002","12.05","0.003","73.63","0.02","80.29","0.01","67.25","0.02","848","0.3","23","1","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","- C24 H22 Fe2 N12 S8 -","1","0.5","DB5014","Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric","Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches","Journal of Applied Crystallography","2007","40","1","158","164","10.1107/S002188980605028X","","","0.71069","MoKα","","0.0634","0.0401","","","0.1106","0.1162","","","","","","1.054","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2300125","12.68581","0.00034","8.18939","0.0002","17.7934","0.0005","90","","106.011","0.0029","90","","1776.83","0.09","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","sulindac","2-[6-fluoro-2-methyl-3- [(4-methylsulfinylphenyl)methylidene]inden-1-yl]- acetic acid","","- C20 H17 F O3 S -","- C20 H17 F O3 S -","- C80 H68 F4 O12 S4 -","4","1","","Llinàs, Antonio; Box, Karl J.; Burley, Jonathan C.; Glen, Robert C.; Goodman, Jonathan M.","A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities","Journal of Applied Crystallography","2007","40","2","379","381","10.1107/S0021889807007832","powder diffraction","x-ray","1.78892","CoKα","","","","","","","","0.0749","","1.67","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300126","21.5111","0.0007","21.5111","0.0007","13.2377","0.0009","90","","90","","90","","6125.4","0.5","298","2","298","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C20 H14 N2 O -","- C20 H14 N2 O -","- C320 H224 N32 O16 -","16","1","KK5009","Zeng, He-Ping; Wang, Ting-Ting; Xu, Dan-Feng; Cai, Yue-Peng; Chen, Dong-Feng","Synthesis, crystal structure and biological activity of 2-[2-(quinolin-2-yl)vinyl]-8-hydroxyquinoline and 2-[2-(quinolin-4-yl)vinyl]-8-hydroxyquinoline","Journal of Applied Crystallography","2007","40","3","471","475","10.1107/S0021889807007704","","","0.71073","MoKα","","0.1103","0.0534","","","0.1359","0.1682","","","","","","1.002","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2300127","10.724","0.0006","8.9019","0.0005","16.1894","0.0008","90","","102.039","0.004","90","","1511.51","0.14","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 N2 O -","- C20 H14 N2 O -","- C80 H56 N8 O4 -","4","1","KK5009","Zeng, He-Ping; Wang, Ting-Ting; Xu, Dan-Feng; Cai, Yue-Peng; Chen, Dong-Feng","Synthesis, crystal structure and biological activity of 2-[2-(quinolin-2-yl)vinyl]-8-hydroxyquinoline and 2-[2-(quinolin-4-yl)vinyl]-8-hydroxyquinoline","Journal of Applied Crystallography","2007","40","3","471","475","10.1107/S0021889807007704","","","0.71073","MoKα","","0.0688","0.043","","","0.1012","0.1163","","","","","","1.05","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300128","5.174713","0.000029","7.87563","0.00005","6.49517","0.00005","90","","90","","90","","264.705","0.003","300","","","","","","","","","","Formed by reacting MgO with H2SO4 in excess then drying for 24 hr at 400 deg C.","3","C m c m","-C 2c 2","63","magnesium sulfate","alpha-magnesium sulfate","","- Mg O4 S -","- Mg O4 S -","- Mg4 O16 S4 -","4","0.25","DB5013","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.","Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction","Journal of Applied Crystallography","2007","40","4","761","770","10.1107/S0021889807029937","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300129","5.168629","0.000033","7.86781","0.00005","6.46674","0.00005","90","","90","","90","","262.975","0.003","4","","","","","","","","","","Formed by reacting MgO with H2SO4 in excess then drying for 24 hr at 400C.","3","C m c m","-C 2c 2","63","magnesium sulfate","alpha-magnesium sulfate","","- Mg O4 S -","- Mg O4 S -","- Mg4 O16 S4 -","4","0.25","DB5013","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.","Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction","Journal of Applied Crystallography","2007","40","4","761","770","10.1107/S0021889807029937","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300130","4.74599","0.00007","8.5831","0.0001","6.70934","0.0001","90","","90","","90","","273.307","0.007","300","","","","","","","","","","Sigma Ultra MgSO4 M7506 dried at 400 deg C for 24 hr.","3","P b n m","-P 2c 2ab","62","magnesium sulfate","alpha-magnesium sulfate","","- Mg O4 S -","- Mg O4 S -","- Mg4 O16 S4 -","4","0.5","DB5013","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.","Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction","Journal of Applied Crystallography","2007","40","4","761","770","10.1107/S0021889807029937","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300131","4.73431","0.00008","8.58171","0.00012","6.67266","0.00011","90","","90","","90","","271.1","0.007","4","","","","","","","","","","Sigma Ultra MgSO4 M7506 dried at 400 deg C for 24 hr.","3","P b n m","-P 2c 2ab","62","magnesium sulfate","alpha-magnesium sulfate","","- Mg O4 S -","- Mg O4 S -","- Mg4 O16 S4 -","4","0.5","DB5013","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.","Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction","Journal of Applied Crystallography","2007","40","4","761","770","10.1107/S0021889807029937","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300132","6.8558","0.0001","6.8558","0.0001","16.9375","0.0001","90","","90","","90","","796.096","","","","","","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","","","","- C40 H48 O8 -","- C10 H12 O2 -","- C40 H48 O8 -","4","0.5","HE5379","Brunelli, Michela; Neumann, Marcus A.; Fitch, Andrew N.; Mora, Asiloé J.","Temperature phase changes in solid bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-3,7-dione from powder X-ray diffraction data","Journal of Applied Crystallography","2007","40","4","702","709","10.1107/S0021889807028087","","","","","","","","","","","","","","","","","","","","","has coordinates","208198","2020-10-21","18:00:00",""
"2300133","7.3803","","10.382","","9.7508","","90","","95.359","","90","","743.863","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C34 H48 O8 -","- C8.5 H12 O2 -","- C34 H48 O8 -","4","0.5","HE5379","Brunelli, Michela; Neumann, Marcus A.; Fitch, Andrew N.; Mora, Asiloé J.","Temperature phase changes in solid bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-3,7-dione from powder X-ray diffraction data","Journal of Applied Crystallography","2007","40","4","702","709","10.1107/S0021889807028087","","","","","","","","","","","","","","","","","","","","","has coordinates","208198","2020-10-21","18:00:00",""
"2300134","5.7523","0.0002","5.7523","0.0002","7.0634","0.0003","90","","90","","120","","202.408","0.013","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","HX5056","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300135","4.07307","0.00018","4.07307","0.00018","4.07307","0.00018","90","","90","","90","","67.572","0.009","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300136","5.7657","0.0003","5.7657","0.0003","7.0444","0.0007","90","","90","","120","","202.81","0.03","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300137","4.07013","0.00019","4.07013","0.00019","4.07013","0.00019","90","","90","","90","","67.426","0.005","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300138","5.7532","0.0002","5.7532","0.0002","7.0641","0.0003","90","","90","","120","","202.491","0.013","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300139","4.07348","0.00019","4.07348","0.00019","4.07348","0.00019","90","","90","","90","","67.592","0.01","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300140","5.7675","0.0004","5.7675","0.0004","7.0567","0.0009","90","","90","","120","","203.29","0.03","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300141","4.0712","0.0003","4.0712","0.0003","4.0712","0.0003","90","","90","","90","","67.479","0.013","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300142","5.7893","0.0005","5.7893","0.0005","7.1158","0.0009","90","","90","","120","","206.54","0.04","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 O9 Zn -","- Ba3 Nb2 O9 Zn -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300143","4.07045","0.00009","4.07045","0.00009","4.07045","0.00009","90","","90","","90","","67.442","0.005","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.438078 O3 Zn0.561922 -","- Ba Nb0.438078 O3 Zn0.561922 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300144","5.7665","0.0003","5.7665","0.0003","7.058","0.0007","90","","90","","120","","203.25","0.03","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 O9 Zn -","- Ba3 Nb2 O9 Zn -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300145","4.093113","0.000009","4.093113","0.000009","4.093113","0.000009","90","","90","","90","","68.5743","0.0003","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.679 O3 Zn0.321 -","- Ba Nb0.679 O3 Zn0.321 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300146","4.09518","0.00007","4.09518","0.00007","4.09518","0.00007","90","","90","","90","","68.678","0.002","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.688657 O3 Zn0.34 -","- Ba Nb0.688657 O3 Zn0.34 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300147","4.07207","0.00006","4.07207","0.00006","4.07207","0.00006","90","","90","","90","","67.5221","0.0017","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 O3 Zn0.33 -","- Ba Nb0.67 O3 Zn0.33 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300148","5.74601","0.00009","5.74601","0.00009","7.06047","0.00017","90","","90","","120","","201.882","0.007","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300149","5.762","0.0006","5.762","0.0006","7.0764","0.0009","90","","90","","120","","203.46","0.04","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300150","5.7645","0.0011","5.7645","0.0011","7.092","0.0018","90","","90","","120","","204.09","0.08","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 Ni O9 -","- Ba3 Nb2 Ni O9 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300151","4.06541","0.00004","4.06541","0.00004","4.06541","0.00004","90","","90","","90","","67.1913","0.0011","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300152","4.06857","0.0001","4.06857","0.0001","4.06857","0.0001","90","","90","","90","","67.348","0.003","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300153","4.07191","0.00009","4.07191","0.00009","4.07191","0.00009","90","","90","","90","","67.514","0.004","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.67 Ni0.33 O3 -","- Ba Nb0.67 Ni0.33 O3 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300154","5.7654","0.001","5.7654","0.001","7.091","0.0016","90","","90","","120","","204.13","0.07","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 O9 Zn -","- Ba3 Nb2 O9 Zn -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300155","5.74666","0.00005","5.74666","0.00005","7.05943","0.00008","90","","90","","120","","201.898","0.003","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 O9 Zn -","- Ba3 Nb2 O9 Zn -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300156","5.7462","0.00006","5.7462","0.00006","7.05894","0.00009","90","","90","","120","","201.851","0.004","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","?","- Ba3 Nb2 O9 Zn -","- Ba3 Nb2 O9 Zn -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300158","4.06839634","","4.06839634","","4.06839634","","90","","90","","90","","67.339","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.438078 O3 Zn0.561922 -","- Ba Nb0.438078 O3 Zn0.561922 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300159","4.066","0.00005","4.066","0.00005","4.066","0.00005","90","","90","","90","","67.2206","0.0014","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","?","- Ba Nb0.438078 O3 Zn0.561922 -","- Ba Nb0.438078 O3 Zn0.561922 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300160","5.7981","0.0006","5.7981","0.0006","11.7947","0.0012","90","","90","","120","","343.39","0.06","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","?","- Ba5 Nb4 O15 -","- Ba5 Nb4 O15 -","","","","Cernik, R. J.; Barwick, M.; Azough, F.; Freer, R.","A synchrotron X-ray study of structural ordering in~the microwave dielectric ceramic system: Ba(Ni~1/3~Nb~2/3~)O~3~‒Ba(Zn~1/3~Nb~2/3~)O~3~","Journal of Applied Crystallography","2007","40","4","749","755","10.1107/S0021889807028051","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300161","6.22215","0.00008","6.22215","","11.37072","0.00016","90","","90","","120","","381.241","0.007","","","","","","","","","","","","3","P 63 c m","P 6c -2","185","","","","- Mn O3 Y -","- Mn O3 Y -","- Mn6 O18 Y6 -","6","0.5","KO5041","Jeong, Il-Kyoung; Hur, N.; Proffen, Th.","High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~","Journal of Applied Crystallography","2007","40","4","730","734","10.1107/S0021889807025101","powder diffraction","neutron","","","","","","","","","","0.13213","","2.34","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300162","3.63011","0.00004","3.63011","","11.3535","0.00017","90","","90","","120","","129.569","0.002","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Mn O3 Y -","- Mn O3 Y -","- Mn2 O6 Y2 -","2","0.0833333","KO5041","Jeong, Il-Kyoung; Hur, N.; Proffen, Th.","High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~","Journal of Applied Crystallography","2007","40","4","730","734","10.1107/S0021889807025101","powder diffraction","neutron","","","","","","","","","","0.25865","","3","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300163","6.132019","0.000033","6.132019","","11.38556","0.00012","90","","90","","120","","370.759","0.004","","","","","","","","","","","","3","P 63 c m","P 6c -2","185","","","","- Mn O3 Yb -","- Mn O3 Yb -","- Mn6 O18 Yb6 -","6","0.5","KO5041","Jeong, Il-Kyoung; Hur, N.; Proffen, Th.","High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~","Journal of Applied Crystallography","2007","40","4","730","734","10.1107/S0021889807025101","powder diffraction","neutron","","","","","","","","","","0.11142","","3.21","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300164","10.1545","0.0003","19.0923","0.0006","15.0033","0.0005","90","","91.566","0.003","90","","2907.64","0.16","80","2","80","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0454","0.0327","","","0.0993","0.1042","","","","","","1.006","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300165","10.1834","0.0003","19.072","0.0005","15.0304","0.0004","90","","91.467","0.003","90","","2918.21","0.14","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0471","0.0338","","","0.1032","0.1079","","","","","","1.003","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300166","10.1952","0.0004","19.0901","0.0007","15.0429","0.0006","90","","91.451","0.004","90","","2926.8","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0569","0.038","","","0.1153","0.1229","","","","","","1.007","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300167","10.2122","0.0003","19.1179","0.0006","15.0573","0.0005","90","","91.42","0.003","90","","2938.82","0.16","170","2","170","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0572","0.0398","","","0.1228","0.1301","","","","","","1.005","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300168","10.2327","0.0004","19.1464","0.0007","15.0753","0.0006","90","","91.402","0.004","90","","2952.7","0.2","190","2","190","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0662","0.0452","","","0.1433","0.1555","","","","","","0.999","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300169","10.2747","0.0004","19.2019","0.0006","15.1011","0.0005","90","","91.399","0.003","90","","2978.46","0.18","210","2","210","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0711","0.0466","","","0.1441","0.1546","","","","","","1.006","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300170","10.3663","0.0004","19.2603","0.0006","15.1373","0.0005","90","","91.432","0.003","90","","3021.34","0.18","230","2","230","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0771","0.0467","","","0.1394","0.1494","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300171","10.4678","0.0004","19.3228","0.0007","15.1695","0.0006","90","","91.501","0.003","90","","3067.2","0.2","250","2","250","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0804","0.044","","","0.1252","0.1338","","","","","","1.004","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300172","10.529","0.0004","19.3683","0.0007","15.1933","0.0006","90","","91.541","0.003","90","","3097.2","0.2","270","2","270","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0859","0.0448","","","0.1262","0.1354","","","","","","1.003","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300173","10.5677","0.0005","19.4022","0.0007","15.2137","0.0006","90","","91.564","0.004","90","","3118.2","0.2","290","2","290","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0934","0.0467","","","0.1321","0.1417","","","","","","1.007","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300174","10.6005","0.0007","19.4289","0.0011","15.2382","0.001","90","","91.595","0.006","90","","3137.2","0.3","310","2","310","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.1047","0.0488","","","0.1407","0.1523","","","","","","1.005","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300175","10.6286","0.0007","19.4535","0.0011","15.2589","0.001","90","","91.626","0.006","90","","3153.7","0.3","330","2","330","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 Fe N7 O8 -","- C27 H33 Cl2 Fe N7 O8 -","- C108 H132 Cl8 Fe4 N28 O32 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.1073","0.0509","","","0.1489","0.1619","","","","","","1.003","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300176","10.3736","0.0003","19.1884","0.0005","15.1122","0.0004","90","","91.885","0.002","90","","3006.5","0.14","80","2","80","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0389","0.0271","","","0.0731","0.0754","","","","","","1.001","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300177","10.4189","0.0003","19.2284","0.0005","15.1216","0.0004","90","","91.726","0.002","90","","3028.07","0.14","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0458","0.029","","","0.0758","0.0787","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300178","10.4611","0.0003","19.2701","0.0006","15.132","0.0004","90","","91.596","0.003","90","","3049.22","0.15","170","2","170","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0533","0.0313","","","0.0796","0.0831","","","","","","1.005","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300179","10.507","0.0004","19.3169","0.0007","15.1467","0.0006","90","","91.492","0.003","90","","3073.2","0.2","210","2","210","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0627","0.0338","","","0.0863","0.0904","","","","","","1.001","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300180","10.5321","0.0004","19.3391","0.0007","15.1543","0.0005","90","","91.468","0.003","90","","3085.63","0.19","230","2","230","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0701","0.0367","","","0.0944","0.0995","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300181","10.5561","0.0004","19.3641","0.0007","15.1621","0.0005","90","","91.441","0.003","90","","3098.3","0.19","250","2","250","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0768","0.0381","","","0.0991","0.1045","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300182","10.5813","0.0004","19.3933","0.0007","15.1756","0.0005","90","","91.429","0.003","90","","3113.16","0.19","270","2","270","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.086","0.0406","","","0.1071","0.1136","","","","","","1.009","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300183","10.625","0.002","19.456","0.004","15.22","0.003","90","","91.5","0.03","90","","3145.2","1.1","290","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.0933","0.0424","","","0.1145","0.122","","","","","","1.001","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300184","10.6308","0.0005","19.4519","0.0008","15.213","0.0006","90","","91.451","0.004","90","","3144.9","0.2","310","2","310","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.1027","0.0447","","","0.1199","0.1274","","","","","","1.004","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300185","10.6541","0.0005","19.4812","0.0008","15.2306","0.0006","90","","91.478","0.004","90","","3160.1","0.2","330","2","330","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl2 N7 O8 Zn -","- C27 H33 Cl2 N7 O8 Zn -","- C108 H132 Cl8 N28 O32 Zn4 -","4","1","","Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp","Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data","Journal of Applied Crystallography","2007","40","6","1135","1145","10.1107/S0021889807048571","","","0.71073","MoKα","","0.1131","0.0466","","","0.1258","0.1335","","","","","","1.021","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300186","13.1928","0.0004","9.9503","0.0003","17.1498","0.0008","90","","90","","90","","2251.29","0.14","32","2","32","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C26 H16 Fe N6 S2 -","- C26 H16 Fe N6 S2 -","- C104 H64 Fe4 N24 S8 -","4","0.5","DB5028","Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude","On the precision and accuracy of structural analysis of light-induced metastable states","Journal of Applied Crystallography","2007","40","6","1076","1088","10.1107/S0021889807040149","","","0.71073","MoKα","","0.0986","0.045","","","0.0977","0.1083","","","","","","0.908","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300187","13.185","0.001","9.948","0.001","17.135","0.001","90","","90","","90","","2247.5","0.3","15","2","15","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C26 H16 Fe N6 S2 -","- C26 H16 Fe N6 S2 -","- C104 H64 Fe4 N24 S8 -","4","0.5","","Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude","On the precision and accuracy of structural analysis of light-induced metastable states","Journal of Applied Crystallography","2007","40","6","1076","1088","10.1107/S0021889807040149","","","0.71","synchrotron","","0.0879","0.0642","","","0.1718","0.1995","","","","","","1.066","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300188","12.762","0.001","10.024","0.001","17.09","0.001","90","","90","","90","","2186.3","0.3","15","2","15","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C26 H16 Fe N6 S2 -","- C26 H16 Fe N6 S2 -","- C104 H64 Fe4 N24 S8 -","4","0.5","","Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude","On the precision and accuracy of structural analysis of light-induced metastable states","Journal of Applied Crystallography","2007","40","6","1076","1088","10.1107/S0021889807040149","","","0.71","synchrotron","","0.0665","0.0488","","","0.1364","0.1482","","","","","","1.034","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300189","5.189","","8.953","","10.129","","90","","101.11","","90","","461.796","","","","","","","","","","","","","10","C 1 2/m 1","-C 2y","12","","","","- Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35 -","- Al4 K1.3 Mg1.36 O24 Si6.64 -","- Al4 K1.3 Mg1.36 O24 Si6.64 -","","","","Gualtieri, Alessandro F.; Ferrari, Simone; Leoni, Matteo; Grathoff, Georg; Hugo, Richard; Shatnawi, Mouath; Paglia, Gianluca; Billinge, Simon","Structural characterization of the clay mineral illite-1M","Journal of Applied Crystallography","2008","41","2","402","415","10.1107/S0021889808004202","","","","","","","","","","","","","","","","","","","","","has coordinates","176343","2020-10-21","18:00:00",""
"2300190","5.197","","8.961","","10.159","","90","","100.97","","90","","464.5","","","","","","","","","","","","","10","C 1 2/m 1","-C 2y","12","","","","- Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35 -","- Al4 K1.26 Mg1.36 O24 Si6.64 -","- Al4 K1.26 Mg1.36 O24 Si6.64 -","","","","Gualtieri, Alessandro F.; Ferrari, Simone; Leoni, Matteo; Grathoff, Georg; Hugo, Richard; Shatnawi, Mouath; Paglia, Gianluca; Billinge, Simon","Structural characterization of the clay mineral illite-1M","Journal of Applied Crystallography","2008","41","2","402","415","10.1107/S0021889808004202","","","","","","","","","","","","","","","","","","","","","has coordinates","176343","2020-10-21","18:00:00",""
"2300191","5.1977","","9.014","","9.99","","90","","100.95","","90","","459.5","","","","","","","","","","","","","10","C 1 2/m 1","-C 2y","12","","","","- Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35 -","- Al4 K1.56 Mg1.36 O24 Si6.64 -","- Al4 K1.56 Mg1.36 O24 Si6.64 -","","","","Gualtieri, Alessandro F.; Ferrari, Simone; Leoni, Matteo; Grathoff, Georg; Hugo, Richard; Shatnawi, Mouath; Paglia, Gianluca; Billinge, Simon","Structural characterization of the clay mineral illite-1M","Journal of Applied Crystallography","2008","41","2","402","415","10.1107/S0021889808004202","","","","","","","","","","","","","","","","","","","","","has coordinates","176343","2020-10-21","18:00:00",""
"2300192","5.167","","8.983","","10.01","","90","","100.5","","90","","456.8","","","","","","","","","","","","","10","C 1 2/m 1","-C 2y","12","","","","- Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35 -","- Al4.02664 H1.2 K1.54 Mg1.33332 O24.3 Si6.64 -","- Al4.02664 H1.2 K1.54 Mg1.33332 O24.3 Si6.64 -","","","","Gualtieri, Alessandro F.; Ferrari, Simone; Leoni, Matteo; Grathoff, Georg; Hugo, Richard; Shatnawi, Mouath; Paglia, Gianluca; Billinge, Simon","Structural characterization of the clay mineral illite-1M","Journal of Applied Crystallography","2008","41","2","402","415","10.1107/S0021889808004202","","","","","","","","","","","","","","","","","","","","","has coordinates","191107","2020-10-21","18:00:00",""
"2300193","21.1388","0.0003","9.1628","0.0001","24.5916","0.0004","90","","98.1462","0.0008","90","","4715.1","0.11","400","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.048","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300194","21.0262","0.0003","9.1138","0.0001","24.3796","0.0003","90","","98.3396","0.0007","90","","4622.43","0.1","300","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0388","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300195","20.9107","0.0003","9.0536","0.0002","24.2008","0.0004","90","","98.9412","0.0009","90","","4525.95","0.14","100","","100","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0381","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300196","5.2039","0.0002","5.2039","0.0002","11.2838","0.0009","90","","90","","90","","305.57","0.03","293","2","293","2","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- Na O8 W2 Y0.95 Yb0.05 -","- Na O8 W2 Y0.95 Yb0.05 -","- Na2 O16 W4 Y1.9 Yb0.1 -","2","0.125","AJ5103","Fan, Jiandong; Zhang, Huaijin; Yu, Wentao; Yu, Haohai; Wang, Jiyang; Jiang, Minhua","A Yb^3+^-doped NaY(WO~4~)~2~ crystal grown by the Czochralski technique","Journal of Applied Crystallography","2008","41","3","584","591","10.1107/S0021889808008649","","","0.71073","MoKα","","0.0306","0.0279","","","0.0636","0.0645","","","","","","1.23","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2300197","10.0731","0.0007","5.9456","0.0004","12.1527","0.0009","90","","90","","90","","727.83","0.09","993","","993","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Dipotassium heptafluorotantalate(V)","","- F7 K2 Ta -","- F7 K2 Ta -","- F28 K8 Ta4 -","4","0.5","DB5039","Smrčok, Ľubomír; Brunelli, Michela; Boča, Miroslav; Kucharík, Marian","Structure of K~2~TaF~7~ at 993K: the combined use of synchrotron powder data and solid-state DFT calculations","Journal of Applied Crystallography","2008","41","3","634","636","10.1107/S0021889808005876","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300198","6.217","0.001","6.985","0.001","10.506","0.001","94.686","","100.568","0.002","98.884","","440.26","0.1","","","","","","","","","","","","4","P -1","-P 1","2","","","","?","- C8 H14 K2 O20 -","- C8 H14 K2 O20 -","","","HX5073","Morgenroth, Wolfgang; Overgaard, Jacob; Clausen, Henrik F.; Svendsen, Helle; Jørgensen, Mads R. V.; Larsen, Finn K.; Iversen, Bo B.","Helium cryostat synchrotron charge densities determined using a large CCD detector ‒ the upgraded beamline D3 at DESY","Journal of Applied Crystallography","2008","41","5","846","853","10.1107/S0021889808024643","","","","","","0.031","0.026","","","","0.033","","","","","","1.293","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300199","4.19971","0.00013","4.19971","","4.19971","","90","","90","","90","","74.073","0.002","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Fe0.2 Mg0.8 O -","- Fe0.2 Mg0.8 O -","- Fe0.8 Mg3.2 O4 -","4","0.0208333","","Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.","Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures","Journal of Applied Crystallography","2008","41","5","886","896","10.1107/S0021889808025417","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300200","2.8403","0.0003","2.84034","","2.84034","","90","","90","","90","","22.914","0.002","","","","","","","","","","","","1","I m -3 m","-I 4 2 3","229","","","","- Fe -","- Fe -","- Fe2 -","2","0.0208333","","Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.","Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures","Journal of Applied Crystallography","2008","41","5","886","896","10.1107/S0021889808025417","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300201","4.1896","0.0002","4.18955","","4.18955","","90","","90","","90","","73.537","0.004","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Fe0.3 Mg0.7 O -","- Fe0.3 Mg0.7 O -","- Fe1.2 Mg2.8 O4 -","4","0.0208333","","Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.","Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures","Journal of Applied Crystallography","2008","41","5","886","896","10.1107/S0021889808025417","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300202","2.8274","0.0004","2.8274","","2.8274","","90","","90","","90","","22.603","0.003","","","","","","","","","","","","1","I m -3 m","-I 4 2 3","229","","","","- Fe -","- Fe -","- Fe2 -","2","0.0208333","","Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.","Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures","Journal of Applied Crystallography","2008","41","5","886","896","10.1107/S0021889808025417","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300203","5.213","0.005","4.967","0.006","5.318","0.005","90","","100.16","0.09","90","","135.5","0.2","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.","Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures","Journal of Applied Crystallography","2008","41","5","886","896","10.1107/S0021889808025417","","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300204","4.8481","0.0016","6.359","0.002","8.9","0.003","74.49","0.03","83.9","0.03","80.53","0.03","260.22","0.15","","","","","","","","","","","","6","P 1","P 1","1","","6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","","","HX5075","Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.","A differential thermal expansion approach to crystal structure determination from powder diffraction data","Journal of Applied Crystallography","2008","41","6","1089","1094","10.1107/S0021889808030872","","","","","","","","","","","","","","","","","","","","","has coordinates","206340","2020-10-21","18:00:00",""
"2300205","4.8619","0.0017","6.377","0.002","8.926","0.003","74.4","0.03","83.93","0.03","80.56","0.03","262.39","0.16","","","","","","","","","","","","6","P 1","P 1","1","","6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","","","HX5075","Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.","A differential thermal expansion approach to crystal structure determination from powder diffraction data","Journal of Applied Crystallography","2008","41","6","1089","1094","10.1107/S0021889808030872","","","","","","","","","","","","","","","","","","","","","has coordinates","206340","2020-10-21","18:00:00",""
"2300206","4.8707","0.0009","6.3951","0.0012","8.9448","0.0016","74.368","0.016","83.786","0.014","80.459","0.015","264.01","0.09","","","","","","","","","","","","6","P 1","P 1","1","","6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","","","HX5075","Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.","A differential thermal expansion approach to crystal structure determination from powder diffraction data","Journal of Applied Crystallography","2008","41","6","1089","1094","10.1107/S0021889808030872","","","","","","","","","","","","","","","","","","","","","has coordinates","206340","2020-10-21","18:00:00",""
"2300207","4.8737","0.0009","6.4046","0.0013","8.9548","0.0016","74.324","0.017","83.751","0.015","80.449","0.016","264.79","0.09","","","","","","","","","","","","6","P 1","P 1","1","","6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","","","HX5075","Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.","A differential thermal expansion approach to crystal structure determination from powder diffraction data","Journal of Applied Crystallography","2008","41","6","1089","1094","10.1107/S0021889808030872","","","","","","","","","","","","","","","","","","","","","has coordinates","206340","2020-10-21","18:00:00",""
"2300208","4.8786","0.0009","6.4126","0.0013","8.9665","0.0016","74.266","0.016","83.693","0.015","80.445","0.016","265.63","0.09","","","","","","","","","","","","6","P 1","P 1","1","","6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","","","HX5075","Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.","A differential thermal expansion approach to crystal structure determination from powder diffraction data","Journal of Applied Crystallography","2008","41","6","1089","1094","10.1107/S0021889808030872","","","","","","","","","","","","","","","","","","","","","has coordinates","206340","2020-10-21","18:00:00",""
"2300209","5.857","0.004","24.105","0.003","14.069","0.004","90","","93.15","0.04","90","","1983.3","1.5","294","2","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C46 H42 Fe O12 -","- C46 H42 Fe O12 -","- C92 H84 Fe2 O24 -","2","1","DD5042","Okabe, Takashi; Nakazaki, Keisuke; Igaue, Tsuyoshi; Nakamura, Naotake; Donnio, Bertrand; Guillon, Daniel; Gallani, Jean-Louis","Synthesis and physical properties of ferrocene derivatives. XXI. Crystal structure of a liquid crystalline ferrocene derivative, 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene","Journal of Applied Crystallography","2009","42","1","63","68","10.1107/S0021889808042039","","","1.54178","CuKα","","","0.0382","","","","0.0983","","","","","","1.052","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300210","6.316","0.005","14.541","0.003","10.116","0.002","90","","109","0.3","90","","878.4","1.7","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 Ca O5 -","- C2 H2 Ca O5 -","- C16 H16 Ca8 O40 -","8","2","FE5046","Daudon, Michel; Bazin, Dominique; André, Gilles; Jungers, Paul; Cousson, Alain; Chevallier, Pierre; Véron, Emmanuel; Matzen, Guy","Examination of whewellite kidney stones by scanning electron microscopy and powder neutron diffraction techniques","Journal of Applied Crystallography","2009","42","1","109","115","10.1107/S0021889808041277","","neutron","0.8302","neutron","","0.0737","0.0737","","0.0794","0.0794","0.0794","","","","","","1.1046","","","","has coordinates,has Fobs","223448","2020-10-21","18:00:00",""
"2300211","10.255","0.0002","6.6465","0.0002","12.3626","0.0004","90","","102.422","0.001","90","","822.91","0.04","293","2","293","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Lu2 O5 Si -","- Lu2 O5 Si -","- Lu16 O40 Si8 -","8","1","KO5080","Cong, Hengjiang; Zhang, Huaijin; Wang, Jiyang; Yu, Wentao; Fan, Jiandong; Cheng, Xiufeng; Sun, Shangqian; Zhang, Jian; Lu, Qingming; Jiang, Chunjian; Boughton, Robert I.","Structural and thermal properties of the monoclinic Lu~2~SiO~5~ single crystal: evaluation as a new laser matrix","Journal of Applied Crystallography","2009","42","2","284","294","10.1107/S0021889809004269","","","0.71073","MoKα","","0.0311","0.0295","","","0.0713","0.0722","","","","","","1.168","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300212","14.6696","0.0007","7.889","0.0003","10.7287","0.0003","90","","99.427","0.002","90","","1224.85","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300213","14.6712","0.0007","7.8893","0.0003","10.7288","0.0003","90","","99.428","0.002","90","","1225.05","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300214","14.6662","0.0009","7.8879","0.0004","10.7275","0.0004","90","","99.432","0.003","90","","1224.23","0.11","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300215","14.6689","0.0009","7.8884","0.0003","10.728","0.0004","90","","99.429","0.003","90","","1224.61","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300216","14.6682","0.0008","7.8889","0.0004","10.7276","0.0004","90","","99.437","0.003","90","","1224.55","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300217","14.6636","0.0017","7.8871","0.0007","10.7244","0.0009","90","","99.417","0.006","90","","1223.6","0.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300218","14.6703","0.0006","7.889","0.0003","10.7282","0.0003","90","","99.429","0.002","90","","1224.84","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300219","14.6698","0.0008","7.8878","0.0003","10.7265","0.0004","90","","99.432","0.003","90","","1224.41","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300220","14.499","0.003","7.7576","0.0011","10.6203","0.0017","90","","99.741","0.012","90","","1177.3","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300221","14.6706","0.0009","7.8885","0.0004","10.7284","0.0005","90","","99.426","0.004","90","","1224.81","0.11","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300222","14.6655","0.0016","7.8817","0.0008","10.724","0.0009","90","","99.427","0.006","90","","1222.8","0.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300223","14.494","0.003","7.7528","0.0011","10.6655","0.0018","90","","99.875","0.01","90","","1180.7","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300224","14.673","0.0011","7.8892","0.0006","10.7316","0.0006","90","","99.436","0.005","90","","1225.45","0.15","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300225","14.669","0.002","7.8804","0.0011","10.7272","0.0012","90","","99.439","0.008","90","","1223.3","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300226","14.528","0.004","7.7695","0.0019","10.691","0.003","90","","99.89","0.017","90","","1188.8","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300227","14.67","0.002","7.8886","0.0012","10.7304","0.0014","90","","99.43","0.011","90","","1225","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300228","14.683","0.004","7.86","0.002","10.729","0.002","90","","99.456","0.018","90","","1221.4","0.5","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300229","12.88606","0.00018","9.38115","0.00012","7.10099","0.0001","90","","115.701","0.0008","90","","773.484","0.019","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300230","12.88559","0.00019","9.38013","0.00012","7.10096","0.0001","90","","115.7","0.0009","90","","773.38","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300231","12.8865","0.0002","9.3822","0.00017","7.10147","0.00014","90","","115.702","0.0011","90","","773.65","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300232","12.89","0.00019","9.38466","0.00013","7.10325","0.00011","90","","115.702","0.0009","90","","774.26","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300233","12.8863","0.0002","9.38162","0.00015","7.10158","0.00013","90","","115.701","0.0011","90","","773.61","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300234","12.8871","0.0004","9.3824","0.0003","7.1018","0.0003","90","","115.703","0.002","90","","773.73","0.05","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300235","12.8905","0.0002","9.38488","0.00016","7.10342","0.00013","90","","115.701","0.0011","90","","774.32","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300236","12.887","0.0003","9.3819","0.0002","7.1015","0.00017","90","","115.701","0.0014","90","","773.66","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300237","12.8858","0.0006","9.3812","0.0004","7.1013","0.0004","90","","115.703","0.003","90","","773.5","0.07","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300238","12.889","0.0002","9.38347","0.00017","7.10271","0.00014","90","","115.702","0.0011","90","","774.04","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300239","12.8856","0.0003","9.3812","0.0002","7.10114","0.00018","90","","115.697","0.0015","90","","773.5","0.04","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300240","12.8844","0.0016","9.3824","0.0012","7.1025","0.001","90","","115.709","0.008","90","","773.6","0.18","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300241","12.8887","0.0004","9.384","0.0003","7.1025","0.0002","90","","115.702","0.002","90","","774.05","0.04","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300242","12.8869","0.0006","9.3833","0.0004","7.1022","0.0004","90","","115.706","0.003","90","","773.82","0.06","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300243","12.656","0.005","9.564","0.003","7.236","0.002","90","","117.1","0.02","90","","779.7","0.5","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300244","12.885","0.002","9.3862","0.0015","7.1008","0.0014","90","","115.714","0.014","90","","773.8","0.3","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300245","12.864","0.008","9.354","0.005","7.104","0.006","90","","115.83","0.05","90","","769.4","1","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300246","10.202","0.006","5.918","0.003","4.709","0.002","90","","90","","90","","284.3","0.3","243.1","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Co Li O4 P -","- Co Li O4 P -","- Co4 Li4 O16 P4 -","4","0.5","","Kimura, Tsunehisa; Chang, Chengkang; Kimura, Fumiko; Maeyama, Masataka","The pseudo-single-crystal method: a third approach to crystal structure determination","Journal of Applied Crystallography","2009","42","3","535","537","10.1107/S0021889809013430","","","0.71075","MoKα","","","0.0659","","","","0.168","","","","","","1.116","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300247","7.78366","0.00009","6.72568","0.00007","6.07443","0.00008","90","","102.104","0.001","90","","310.929","0.006","","","","","","","","","","","","1","P 1 21/n 1","-P 2yn","14","","","","- D -","- D -","- D2 -","2","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","","176809","2020-10-21","18:00:00",""
"2300248","18.8679","0.0002","6.94772","0.00009","6.85885","0.0001","90","","90","","90","","899.12","0.02","","","","","","","","","","","","1","P b c a","-P 2ac 2ab","61","","","","- D -","- D -","- D4 -","4","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","","176809","2020-10-21","18:00:00",""
"2300249","12.87078","0.00012","12.87078","","6.1827","0.0001","90","","90","","120","","886.99","0.017","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- D2 O -","- D2 O -","- D72 O36 -","36","2","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300250","4.03702","0.00012","4.03702","","4.03702","","90","","90","","90","","65.793","0.002","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Al -","- Al -","- Al4 -","4","0.0208333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300251","6.6748","0.0003","6.67484","","6.6838","0.0006","90","","90","","90","","297.78","0.03","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","","","- D2 O -","- D2 O -","- D24 O12 -","12","1.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300252","2.9016","0.0003","2.90156","","2.83867","0.00012","90","","90","","120","","20.697","0.002","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300253","12.5626","0.0011","6.6513","0.0003","6.3788","0.0003","90","","90","","90","","533","0.06","","","","","","","","","","","","1","P n c n","-P 2ab 2n","52","","","","- D -","- D -","- D4 -","4","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","","176809","2020-10-21","18:00:00",""
"2300254","12.8396","0.001","12.8396","","6.1628","0.0007","90","","90","","120","","879.86","0.12","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- D2 O -","- D2 O -","- D72 O36 -","36","2","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300255","6.186","0.0008","6.186","","5.7157","0.0016","90","","90","","90","","218.72","0.07","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- D10 O5 -","- D10 O5 -","- D20 O10 -","2","0.125","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300256","4.9108","0.0002","4.91075","","4.91075","","90","","90","","90","","118.426","0.005","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Pb -","- Pb -","- Pb4 -","4","0.0208333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300257","8.15","","8.15","","4","","90","","90","","90","","265.69","","","","","","","","","","","","","1","I -4 2 d","","","","","","- D -","- D -","- D8 -","8","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300258","6.28689","0.00013","15.2131","0.0004","6.52996","0.00014","90","","127.43","0.0008","90","","495.95","0.02","300","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Gypsum","","","- Ca H4 O6 S -","- Ca H4 O6 S -","- Ca4 H16 O24 S4 -","4","0.5","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum","Journal of Applied Crystallography","2009","42","6","1176","1188","10.1107/S0021889809043210","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300259","5.68021","0.00013","15.2139","0.0004","6.53032","0.00015","90","","118.484","0.0012","90","","496.03","0.02","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- Ca H4 O6 S -","- Ca H4 O6 S -","- Ca4 H16 O24 S4 -","4","0.5","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum","Journal of Applied Crystallography","2009","42","6","1176","1188","10.1107/S0021889809043210","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300260","11.0232","0.00007","7.66076","0.00006","7.59127","0.00006","90","","90","","90","","641.053","0.008","4.2","","","","","","","","","","Aldrich ND3 (99 atom % D), Aldrich CD3OD (99.8 atom % D)","4","P b c a","-P 2ac 2ab","61","methanol mono-ammoniate","methanol mono-ammoniate","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol monoammoniate (CD~3~OD·ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2009","42","6","1054","1061","10.1107/S0021889809035705","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300261","11.21169","0.00005","7.74663","0.00004","7.68077","0.00005","90","","90","","90","","667.096","0.006","180","","","","","","","","","","Aldrich ND3 (99 atom % D), Aldrich CD3OD (99.8 atom % D)","4","P b c a","-P 2ac 2ab","61","methanol mono-ammoniate","methanol mono-ammoniate","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol monoammoniate (CD~3~OD·ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2009","42","6","1054","1061","10.1107/S0021889809035705","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300262","9.507","0.0001","9.9649","0.0001","11.0233","0.0001","94.182","0.001","100.118","0.001","91.432","0.001","1024.57","0.018","100","","120","","","","","","","","Prof. A. Florence; crystallisation from water","5","P -1","-P 1","2","","1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) hexahydrate","","- C17 H30 F N3 O9 -","- C17 H30 F N3 O9 -","- C34 H60 F2 N6 O18 -","2","1","HE5445","Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.","Towards extracting the charge density from normal-resolution data","Journal of Applied Crystallography","2009","42","6","1110","1121","10.1107/S0021889809034621","","","0.71073","MoKα","","0.0342","0.0195","","","","0.0229","","","","","","2.4309","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2300263","12.872","0.001","19.576","0.001","6.948","0.001","90","0","90.55","0.05","90","0","1750.7","0.3","100","","100","","","","","","","","C. W. Dittrich; crystallisation from water","6","P 1 21/c 1","-P 2ybc","14","","1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) 1.4hydrate hydrochloride","","- C17 H21.8 Cl F N3 O4.4 -","- C17 H21.8 Cl F N3 O4.4 -","- C68 H87.2 Cl4 F4 N12 O17.6 -","4","1","HE5445","Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.","Towards extracting the charge density from normal-resolution data","Journal of Applied Crystallography","2009","42","6","1110","1121","10.1107/S0021889809034621","","","0.766","Synchrotron","","0.0414","0.0382","","","","0.0503","","","","","","2.7692","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300264","7.7735","0.0012","8.7169","0.0013","10.8765","0.0017","90","","102.936","0.004","90","","718.3","0.19","293.1","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","1","","Kimura, Fumiko; Kimura, Tsunehisa; Oshima, Wataru; Maeyama, Masataka; Aburaya, Kazuaki","X-ray diffraction study of a pseudo single crystal prepared from a crystal belonging to point group 2","Journal of Applied Crystallography","2010","43","1","151","153","10.1107/S0021889809048006","","","0.71075","MoKα","","","0.0788","","","","0.1725","","","","","","1.009","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300265","11.479","0.002","14.738","0.003","4.476","0.0008","93.65","0.02","94.16","0.01","93.71","0.02","751.9","0.2","","","","","","","","","","","","5","P -1","-P 1","2","8-(3-chloroiminephenyl)xantine","8-{[(1E)-(3-bromophenyl)methylene]amino}-1,3,7-trimethyl-3,7-dihydro- -1H-purine-2,6-dione","","- C15 H14 Br N5 O2 -","- C15 H14 Br N5 O2 -","- C30 H28 Br2 N10 O4 -","2","1","HX5087","Lasocha, W.; Gaweł, B.; Rafalska-Lasocha, A.; Pawłowski, M.; Talik, P.; Paszkowicz, W.","Crystal structure study of selected xanthine derivatives","Journal of Applied Crystallography","2010","43","1","163","167","10.1107/S0021889809047499","powder diffraction","","0.79989","synchrotron","","0.1139","0.1136","","","0.099","0.0991","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300266","11.0386","0.0004","7.65471","0.00034","7.58467","0.00033","90","","90","","90","","640.88","0.05","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2010","43","2","328","336","10.1107/S0021889810005595","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300267","12.70615","0.00016","8.84589","0.00009","4.73876","0.00004","90","","90","","90","","532.623","0.01","","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","","","","- C2 D11 N O2 -","- C2 D11 N O2 -","- C8 D44 N4 O8 -","4","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2010","43","2","328","336","10.1107/S0021889810005595","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300268","11.20962","0.00025","7.74564","0.00024","7.6781","0.00022","90","","90","","90","","666.66","0.03","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2010","43","2","328","336","10.1107/S0021889810005595","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300269","12.90413","0.00016","8.96975","0.00008","4.79198","0.00004","90","","90","","90","","554.656","0.01","","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","","","","- C2 D11 N O2 -","- C2 D11 N O2 -","- C8 D44 N4 O8 -","4","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2010","43","2","328","336","10.1107/S0021889810005595","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300270","13.00247","0.00008","6.86966","0.00004","11.51889","0.00005","90","","108.329","0.0003","90","","976.695","0.009","298","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-amino-4,5-dimethoxyacetophenone","","- C10 H13 N O3 -","- C10 H13 N O3 -","- C40 H52 N4 O12 -","4","1","","Pagola, Silvina; Stephens, Peter W.","<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data","Journal of Applied Crystallography","2010","43","2","370","376","10.1107/S0021889810005509","powder diffraction","","1.1499","synchrotron","","","","","","","","0.09996","0.0838","1.7","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300271","9.8417","0.0003","15.4813","0.0004","4.8422","0.0001","90","","101.258","0.002","90","","723.57","0.03","298","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,4-benzenedimethanol","","- C8 H10 O2 -","- C8 H10 O2 -","- C32 H40 O8 -","4","1","","Pagola, Silvina; Stephens, Peter W.","<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data","Journal of Applied Crystallography","2010","43","2","370","376","10.1107/S0021889810005509","powder diffraction","","1.1499","synchrotron","","","","","","","","0.09823","0.0815","1.56","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300272","9.849","0.0002","12.3828","0.0002","3.99952","0.00007","90","","102.126","0.002","90","","476.891","0.015","298","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","3-amino-5-mercapto-1,2,4-triazole","","- C2 H4 N4 S -","- C2 H4 N4 S -","- C8 H16 N16 S4 -","4","1","","Pagola, Silvina; Stephens, Peter W.","<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data","Journal of Applied Crystallography","2010","43","2","370","376","10.1107/S0021889810005509","powder diffraction","","1.1497","synchrotron","","","","","","","","0.06619","0.0491","1.27","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300273","9.421","0.0001","9.421","0.0001","6.88","0.0001","90","","90","","120","","528.826","0.011","293","2","295","","","","","","","","","4","P 63/m","-P 6c","176","Calcium Tris(phosphate(V)) Hydroxide","hydroxyapatite","","- Ca5 H O13 P3 -","- Ca3.66667 O13 P3 -","- Ca7.33333 O26 P6 -","2","0.166667","KS5226","Veselinović, Ljiljana; Karanović, Ljiljana; Stojanović, Zoran; Bračko, Ines; Marković, Smilja; Ignjatović, Nenad; Uskoković, Dragan","Crystal structure of cobalt-substituted calcium hydroxyapatite nanopowders prepared by hydrothermal processing","Journal of Applied Crystallography","2010","43","2","320","327","10.1107/S0021889809051395","powder diffraction","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300274","9.417","0.0003","9.417","0.0003","6.867","0.0002","90","","90","","120","","527.38","0.03","293","2","295","","","","","","","","","4","P 63/m","-P 6c","176","Calcium Tris(phosphate(V)) Hydroxide","cobalt exchanged hydroxyapatite","","?","- Ca4.86818 Co0.13182 O13 P3 -","- Ca9.73636 Co0.26364 O26 P6 -","2","0.166667","KS5226","Veselinović, Ljiljana; Karanović, Ljiljana; Stojanović, Zoran; Bračko, Ines; Marković, Smilja; Ignjatović, Nenad; Uskoković, Dragan","Crystal structure of cobalt-substituted calcium hydroxyapatite nanopowders prepared by hydrothermal processing","Journal of Applied Crystallography","2010","43","2","320","327","10.1107/S0021889809051395","powder diffraction","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300275","9.4039","0.0004","9.4039","0.0004","6.8526","0.0004","90","","90","","120","","524.81","0.04","293","2","295","","","","","","","","","4","P 63/m","-P 6c","176","Calcium Tris(phosphate(V)) Hydroxide","cobalt exchanged hydroxyapatite","","?","- Ca4.63254 Co0.36746 O13 P3 -","- Ca9.26508 Co0.73492 O26 P6 -","2","0.166667","KS5226","Veselinović, Ljiljana; Karanović, Ljiljana; Stojanović, Zoran; Bračko, Ines; Marković, Smilja; Ignjatović, Nenad; Uskoković, Dragan","Crystal structure of cobalt-substituted calcium hydroxyapatite nanopowders prepared by hydrothermal processing","Journal of Applied Crystallography","2010","43","2","320","327","10.1107/S0021889809051395","powder diffraction","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300276","9.4109","0.0004","9.4109","0.0004","6.8456","0.0004","90","","90","","120","","525.05","0.04","293","2","295","","","","","","","","","4","P 63/m","-P 6c","176","Calcium Tris(phosphate(V)) Hydroxide","cobalt exchanged hydroxyapatite","","?","- Ca4.60593 Co0.39607 O13 P3 -","- Ca9.21186 Co0.79214 O26 P6 -","2","0.166667","KS5226","Veselinović, Ljiljana; Karanović, Ljiljana; Stojanović, Zoran; Bračko, Ines; Marković, Smilja; Ignjatović, Nenad; Uskoković, Dragan","Crystal structure of cobalt-substituted calcium hydroxyapatite nanopowders prepared by hydrothermal processing","Journal of Applied Crystallography","2010","43","2","320","327","10.1107/S0021889809051395","powder diffraction","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300277","9.4072","0.0005","9.4072","0.0005","6.84","0.0002","90","","90","","120","","524.21","0.04","293","2","295","","","","","","","","","4","P 63/m","-P 6c","176","Calcium Tris(phosphate(V)) Hydroxide","cobalt exchanged hydroxyapatite","","?","- Ca4.59531 Co0.40469 O13 P3 -","- Ca9.19062 Co0.80938 O26 P6 -","2","0.166667","KS5226","Veselinović, Ljiljana; Karanović, Ljiljana; Stojanović, Zoran; Bračko, Ines; Marković, Smilja; Ignjatović, Nenad; Uskoković, Dragan","Crystal structure of cobalt-substituted calcium hydroxyapatite nanopowders prepared by hydrothermal processing","Journal of Applied Crystallography","2010","43","2","320","327","10.1107/S0021889809051395","powder diffraction","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:47",""
"2300278","7.0492","0.0003","7.2827","0.0003","6.725","0.0003","90","","104.901","0.002","90","","333.63","0.02","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- La O4 V -","- La O4 V -","- La4 O16 V4 -","4","1","WF5051","Cong, Hengjiang; Zhang, Huaijin; Sun, Shangqian; Yu, Yonggui; Yu, Wentao; Yu, Haohai; Zhang, Jian; Wang, Jiyang; Boughton, Robert I.","Morphological study of Czochralski-grown lanthanide orthovanadate single crystals and implications on the mechanism of bulk spiral formation","Journal of Applied Crystallography","2010","43","2","308","319","10.1107/S0021889809052339","","","0.71073","MoKα","","0.018","0.0157","","","0.0326","0.0336","","","","","","1.059","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300279","8.3777","0.001","8.3777","","8.3777","","90","","90","","90","","588","0.07","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Co0.15 Cr0.42 Mn0.19 O -","- Co0.145 Cr0.4155 Mn0.1895 O -","- Co4.64 Cr13.296 Mn6.064 O32 -","32","0.166667","","Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.","Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature","Journal of Applied Crystallography","2010","43","3","394","400","10.1107/S0021889810008150","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300280","8.2685","0.0009","8.2685","","8.2685","","90","","90","","90","","565.3","0.06","","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Co0.43 Mn0.32 O -","- Co0.42775 Mn0.32225 O -","- Co13.688 Mn10.312 O32 -","32","0.166667","","Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.","Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature","Journal of Applied Crystallography","2010","43","3","394","400","10.1107/S0021889810008150","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300281","5.7184","0.001","5.7184","","9.2079","0.0022","90","","90","","90","","301.1","0.09","","","","","","","","","","","","3","I 41/a m d :2","-I 4bd 2","141","","","","- Co0.23 Mn0.52 O -","- Co0.2285 Mn0.5215 O -","- Co3.656 Mn8.344 O16 -","16","0.5","","Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.","Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature","Journal of Applied Crystallography","2010","43","3","394","400","10.1107/S0021889810008150","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300282","8.3015","0.0013","8.3015","","8.3015","","90","","90","","90","","572.1","0.09","","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Co0.33 Mn0.42 O -","- Co0.3335 Mn0.4165 O -","- Co10.672 Mn13.328 O32 -","32","0.166667","","Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.","Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature","Journal of Applied Crystallography","2010","43","3","394","400","10.1107/S0021889810008150","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300283","5.3325","0.0001","5.3325","0.0001","13.2321","0.0004","90","","90","","120","","325.853","0.013","","","298","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","Titanium oxydifluoride","","- F2 O Ti -","- F2 O0.999999 Ti -","- F12 O5.99999 Ti6 -","6","0.166667","CE5082","Shian, Samuel; Sandhage, Kenneth H.","Hexagonal and cubic TiOF~2~","Journal of Applied Crystallography","2010","43","4","757","761","10.1107/S0021889810016730","powder diffraction","","1.5406","CuKα~1~","","","9.7","","","","12.64","","","","","","1.64","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300284","4.18564","0.00004","4.18564","0.00004","4.18564","0.00004","90","","90","","90","","73.3307","0.0012","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni3.6 O4 Zn0.4 -","4","0.0208333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","3.5639","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300285","4.18419","0.00003","4.18419","0.00003","4.18419","0.00003","90","","90","","90","","73.2545","0.0009","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni3.6 O4 Zn0.4 -","4","0.0208333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","5.2716","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300286","4.18455","0.00002","4.18455","0.00002","4.18455","0.00002","90","","90","","90","","73.2734","0.0006","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni3.6 O4 Zn0.4 -","4","0.0208333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.9575","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300287","4.188219","0.000017","4.188219","0.000017","4.188219","0.000017","90","","90","","90","","73.4663","0.0005","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni3.6 O4 Zn0.4 -","4","0.0208333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","1.2515","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300288","4.188195","0.000006","4.188195","0.000006","4.188195","0.000006","90","","90","","90","","73.465","0.00018","293","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni3.6 O4 Zn0.4 -","4","0.0208333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","3.7098","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300289","8.35966","0.00016","8.35966","0.00016","8.35966","0.00016","90","","90","","90","","584.206","0.019","295","","293","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe2 Ni O4 -","- Fe2 Ni2 O16 -","- Fe4 Ni4 O32 -","2","0.0104167","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","28.4234","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300290","2.95403","0.00007","2.95403","0.00007","7.2801","0.0004","90","","90","","120","","55.017","0.004","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni2.7 O3 Zn0.3 -","3","0.0833333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","3.466","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300291","2.95557","0.00009","2.95557","0.00009","7.2626","0.0005","90","","90","","120","","54.942","0.004","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni2.7 O3 Zn0.3 -","3","0.0833333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","7.5859","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300292","2.95546","0.00005","2.95546","0.00005","7.2665","0.0003","90","","90","","120","","54.968","0.003","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni2.7 O3 Zn0.3 -","3","0.0833333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.2716","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300293","2.96064","0.00005","2.96064","0.00005","7.2592","0.0003","90","","90","","120","","55.105","0.003","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","nickel zinc oxide","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni2.7 O3 Zn0.3 -","3","0.0833333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","5.4881","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300294","2.9607","0.00001","2.9607","0.00001","7.25817","0.00007","90","","90","","120","","55.0994","0.0006","293","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ni0.9 O Zn0.1 -","- Ni0.9 O Zn0.1 -","- Ni2.7 O3 Zn0.3 -","3","0.0833333","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","2.9732","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300295","8.35966","0.00016","8.35966","0.00016","8.35966","0.00016","90","","90","","90","","584.206","0.019","293","","293","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe2 Ni O4 -","- Fe0.5 Ni0.5 O4 -","- Fe4 Ni4 O32 -","8","0.0416667","CG5128","Kremenović, Aleksandar; Antić, Bratislav; Vučinić-Vasić, Milica; Colomban, Philippe; Jovalekić, Čedomir; Bibić, Nataša; Kahlenberg, Volker; Leoni, Matteo","Temperature-induced structure and microstructure evolution of nanostructured Ni~0.9~Zn~0.1~O","Journal of Applied Crystallography","2010","43","4","699","709","10.1107/S0021889810019163","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","27.7052","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300296","5.1477","0.0001","5.2096","0.0002","5.3164","0.0002","90","","99.215","0.002","90","","140.732","0.008","298","","298","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Zirconium Oxide","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","CG5132","Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.","Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles","Journal of Applied Crystallography","2010","43","5","1092","1099","10.1107/S0021889810032358","powder diffraction","","","CuKα~1~","","1.37","","","","","","","","1.3","","","","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300297","3.6244","0.0003","3.6244","0.0003","5.156","0.001","90","","90","","90","","67.731","0.015","298","","298","","","","","","","","","3","P 42/n m c S","P 4n 2n -1n","137","","Zirconium Oxide tetragonal","","- O1.985 Y0.03 Zr0.97 -","- O2 Zr0.5 -","- O4 Zr -","2","","CG5132","Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.","Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles","Journal of Applied Crystallography","2010","43","5","1092","1099","10.1107/S0021889810032358","powder diffraction","","","CuKα~1~","","2.98","","","","","","","","1.3","","","","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300298","3.6132","0.0001","3.6132","0.0001","5.1649","0.0002","90","","90","","90","","67.429","0.004","298","","298","","","","","","","","","3","P 42/n m c S","P 4n 2n -1n","137","","Zirconium Oxide tetragonal","","- O1.985 Y0.03 Zr0.97 -","- O2 Zr0.5 -","- O4 Zr -","2","","CG5132","Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.","Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles","Journal of Applied Crystallography","2010","43","5","1092","1099","10.1107/S0021889810032358","powder diffraction","","","CuKα~1~","","2.98","","","","","","","","1.5","","","","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300299","4.289","0.001","4.289","0.001","75.51","0.02","90","","90","","120","","1202.9","0.5","293","2","293","2","","","","","","","","2","R -3 m :H","-R 3 2""","166","decaantimony tritelluride","decaantimony tritelluride","","- Sb10 Te3 -","- Sb10 Te3 -","- Sb30 Te9 -","3","0.0833333","DB5086","Schneider, Matthias N.; Seibald, Markus; Lagally, Patrick; Oeckler, Oliver","Ambiguities in the structure determination of antimony tellurides arising from almost homometric structure models and stacking disorder","Journal of Applied Crystallography","2010","43","5","1012","1020","10.1107/S0021889810032644","","","0.71073","MoKα","","0.1015","0.0615","","","0.1128","0.1228","","","","","","1.707","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300300","4.2874","0.0006","4.2874","0.0006","64.3","0.016","90","","90","","120","","1023.6","0.3","293","2","293","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","Pb-doped antimony telluride","","","- Pb0.18 Sb7.82 Te3 -","- Pb0.178 Sb7.822 Te3 -","- Pb0.534 Sb23.466 Te9 -","3","0.0833333","","Schneider, Matthias N.; Seibald, Markus; Lagally, Patrick; Oeckler, Oliver","Ambiguities in the structure determination of antimony tellurides arising from almost homometric structure models and stacking disorder","Journal of Applied Crystallography","2010","43","5","1012","1020","10.1107/S0021889810032644","","","0.71073","MoKα","","0.0893","0.0298","","","0.0666","0.0833","","","","","","0.811","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300301","5.5046","0.0011","13.574","0.003","17.423","0.005","90","","137.919","0.017","90","","872.5","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl0.99 N O5.96 -","- C24 H24 Cl3.96 N4 O23.84 -","4","1","","Ye, Heng-Yun; Cai, Hong-Ling; Ge, Jia-Zeng; Xiong, Ren-Gen","Reversible structural phase transition of pyridinium-4-carboxylic acid perchlorate","Journal of Applied Crystallography","2010","43","5","1031","1035","10.1107/S0021889810024039","","","0.71073","MoKα","","0.0805","0.0585","","","0.1551","0.1699","","","","","","1.072","","","","has coordinates,has disorder","203218","2020-10-21","18:00:00",""
"2300302","17.356","0.006","13.241","0.003","16.161","0.007","90","","138.055","0.017","90","","2482.5","1.7","103","2","103","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C72 H72 Cl12 N12 O72 -","12","3","","Ye, Heng-Yun; Cai, Hong-Ling; Ge, Jia-Zeng; Xiong, Ren-Gen","Reversible structural phase transition of pyridinium-4-carboxylic acid perchlorate","Journal of Applied Crystallography","2010","43","5","1031","1035","10.1107/S0021889810024039","","","0.71073","MoKα","","0.0394","0.0357","","","0.1052","0.1074","","","","","","1.074","","","","has coordinates","203218","2020-10-21","18:00:00",""
"2300303","18.7169","0.0004","6.5215","0.0002","5.0014","0.0001","90","","90","","90","","610.48","0.03","2","","2","","","","","","","","","4","P c a 21","P 2c -2ac","29","","m-nitroaniline","","- C6 H6 N2 O2 -","- C6 H6 N2 O2 -","- C24 H24 N8 O8 -","4","1","HX5107","Probert, Michael R.; Robertson, Craig M.; Coome, Jonathan A.; Howard, Judith A. K.; Michell, Brian C.; Goeta, Andrés E.","The XIPHOS diffraction facility for extreme sample conditions","Journal of Applied Crystallography","2010","43","6","1415","1418","10.1107/S0021889810041282","","x-ray","0.71073","MOKα","K-L~3~","0.0359","0.0327","","","0.0863","0.088","","","","","","1.074","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300304","4.736","0.003","10.819","0.005","12.206","0.006","89.727","0.015","78.904","0.014","89.977","0.018","613.7","0.6","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C28 H28 O4 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.2348","0.0988","","","0.246","0.3207","","","","","","0.98","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300305","24.003","0.003","4.7435","0.0006","10.8255","0.0012","90","","90.185","0.004","90","","1232.6","0.3","300","2","300","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C56 H56 O8 S4 -","4","0.5","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0537","0.036","","","0.1045","0.1321","","","","","","1.162","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300306","24.012","0.003","4.7429","0.0005","10.8321","0.0013","90","","90.197","0.004","90","","1233.6","0.3","300","2","300","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C56 H56 O8 S4 -","4","0.5","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0439","0.0375","","","0.1154","0.1217","","","","","","1.204","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300307","10.1","0.002","11.365","0.002","11.3","0.002","90","","97.464","0.005","90","","1286.1","0.4","291","2","291","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F N2 S -","- C14 H11 F N2 S -","- C56 H44 F4 N8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0484","0.0325","","","0.0761","0.0847","","","","","","1.031","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300309","10.1414","0.0009","11.3865","0.0009","11.3289","0.0009","90","","97.4","0.003","90","","1297.31","0.19","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F N2 S -","- C14 H11 F N2 S -","- C56 H44 F4 N8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0578","0.0384","","","0.1161","0.1469","","","","","","1.08","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300310","10.1385","0.0011","11.3898","0.0011","11.3325","0.0012","90","","97.467","0.004","90","","1297.5","0.2","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F N2 S -","- C14 H11 F N2 S -","- C56 H44 F4 N8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0497","0.0346","","","0.0926","0.1149","","","","","","1.089","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300311","10.1375","0.0011","11.3871","0.0014","11.3412","0.0014","90","","97.482","0.004","90","","1298","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F N2 S -","- C14 H11 F N2 S -","- C56 H44 F4 N8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0582","0.0375","","","0.098","0.1222","","","","","","1.087","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300312","10.137","0.003","11.413","0.004","11.345","0.003","90","","97.465","0.011","90","","1301.4","0.7","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F N2 S -","- C14 H11 F N2 S -","- C56 H44 F4 N8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.068","0.0397","","","0.0967","0.1252","","","","","","1.093","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300313","9.356","0.002","9.9295","0.0019","19.357","0.004","90","","90.47","0.007","90","","1798.2","0.6","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 Cl2 N2 Pd -","- C17 H20 Cl2 N2 Pd -","- C68 H80 Cl8 N8 Pd4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0462","0.0388","","","0.1083","0.121","","","","","","1.185","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300314","9.356","0.002","9.9295","0.0019","19.357","0.004","90","","90.47","0.007","90","","1798.2","0.6","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 Cl2 N2 Pd -","- C17 H20 Cl2 N2 Pd -","- C68 H80 Cl8 N8 Pd4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.046","0.0387","","","0.1073","0.1204","","","","","","1.151","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300315","8.5305","0.0011","9.6211","0.0014","10.988","0.0016","72.593","0.004","78.78","0.005","83.039","0.004","842.2","0.2","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H18 Cl2 N2 Pd -","- C16 H18 Cl2 N2 Pd -","- C32 H36 Cl4 N4 Pd2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0307","0.0235","","","0.0699","0.0986","","","","","","1.449","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300316","8.5305","0.0011","9.6211","0.0014","10.988","0.0016","72.593","0.004","78.78","0.005","83.039","0.004","842.2","0.2","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H18 Cl2 N2 Pd -","- C16 H18 Cl2 N2 Pd -","- C32 H36 Cl4 N4 Pd2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.029","0.0218","","","0.0637","0.0913","","","","","","1.227","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300317","8.007","0.002","16.958","0.005","8.031","0.002","90","","95.097","0.01","90","","1086.2","0.5","300","2","300","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H10 O S -","- C13 H10 O S -","- C52 H40 O4 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0726","0.0466","","","0.1249","0.1517","","","","","","1.082","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300318","8.007","0.002","16.958","0.005","8.031","0.002","90","","95.097","0.01","90","","1086.2","0.5","300","2","300","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H10 O S -","- C13 H10 O S -","- C52 H40 O4 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0725","0.0466","","","0.1257","0.1527","","","","","","1.066","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300319","8.894","0.004","16.22","0.008","7.742","0.003","90","","90.214","0.014","90","","1116.9","0.9","300","2","300","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 O3 -","- C12 H16 O3 -","- C48 H64 O12 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0852","0.0462","","","0.1222","0.1646","","","","","","1.062","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300320","8.894","0.004","16.22","0.008","7.742","0.003","90","","90.214","0.014","90","","1116.9","0.9","300","2","300","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 O3 -","- C12 H16 O3 -","- C48 H64 O12 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0852","0.0463","","","0.1261","0.1689","","","","","","1.01","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300321","12.8651","0.0014","15.3291","0.0014","7.1435","0.0008","90","","93.379","0.004","90","","1406.3","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H18 N2 O3 S -","- C13 H18 N2 O3 S -","- C52 H72 N8 O12 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0632","0.04","","","0.1082","0.133","","","","","","1.079","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300322","12.8651","0.0014","15.3291","0.0014","7.1435","0.0008","90","","93.379","0.004","90","","1406.3","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H18 N2 O3 S -","- C13 H18 N2 O3 S -","- C52 H72 N8 O12 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0631","0.04","","","0.1123","0.1384","","","","","","0.974","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300323","11.7771","0.0007","11.4544","0.0006","14.9031","0.0009","90","","95.945","0.001","90","","1999.6","0.2","291","2","291","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H21 N O3 S2 -","- C21 H21 N O3 S2 -","- C84 H84 N4 O12 S8 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0373","0.0313","","","0.0791","0.0851","","","","","","1.027","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300324","11.7937","0.0009","11.4816","0.0007","14.9358","0.0012","90","","95.972","0.003","90","","2011.5","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H21 N O3 S2 -","- C21 H21 N O3 S2 -","- C84 H84 N4 O12 S8 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0632","0.0428","","","0.1225","0.1414","","","","","","1.124","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300325","11.7937","0.0009","11.4816","0.0007","14.9358","0.0012","90","","95.972","0.003","90","","2011.5","0.3","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H21 N O3 S2 -","- C21 H21 N O3 S2 -","- C84 H84 N4 O12 S8 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0631","0.0427","","","0.1232","0.1425","","","","","","1.097","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300326","8.3649","0.0016","5.5063","0.001","25.129","0.004","90","","90","","90","","1157.4","0.4","300","2","300","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C13 H10 F2 O S -","- C13 H10 F2 O S -","- C52 H40 F8 O4 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0449","0.0338","","","0.0886","0.1182","","","","","","1.19","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300327","7.55","0.0016","11.186","0.003","13.954","0.003","90","","92.938","0.008","90","","1176.9","0.5","300","2","300","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0594","0.0404","","","0.1017","0.1253","","","","","","1.227","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300328","7.4946","0.0011","7.7421","0.0011","11.4816","0.0016","95.418","0.003","103.879","0.003","96.985","0.003","636.65","0.16","291","2","291","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H10 I N O2 S -","- C13 H10 I N O2 S -","- C26 H20 I2 N2 O4 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0324","0.0275","","","0.0633","0.0659","","","","","","1.047","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300329","7.5076","0.0015","7.76","0.002","11.507","0.003","95.317","0.008","103.999","0.007","97.013","0.007","640.4","0.3","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H10 I N O2 S -","- C13 H10 I N O2 S -","- C26 H20 I2 N2 O4 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0431","0.0303","","","0.0723","0.0966","","","","","","1.076","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300330","7.5076","0.0015","7.76","0.002","11.507","0.003","95.317","0.008","103.999","0.007","97.013","0.007","640.4","0.3","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H10 I N O2 S -","- C13 H10 I N O2 S -","- C26 H20 I2 N2 O4 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0431","0.0303","","","0.0724","0.0967","","","","","","1.071","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300331","9.583","0.0012","6.9252","0.0008","11.8518","0.0015","90","","103.815","0.003","90","","763.78","0.16","291","2","291","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H5 N O3 S -","- C7 H5 N O3 S -","- C28 H20 N4 O12 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0364","0.0308","","","0.0767","0.0806","","","","","","1.061","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300332","9.6083","0.0016","6.9347","0.001","11.882","0.002","90","","103.834","0.006","90","","768.7","0.2","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H5 N O3 S -","- C7 H5 N O3 S -","- C28 H20 N4 O12 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.059","0.0386","","","0.1067","0.1375","","","","","","1.171","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300333","9.6083","0.0016","6.9347","0.001","11.882","0.002","90","","103.834","0.006","90","","768.7","0.2","300","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H0 N O3 S -","- C7 H4 N O3 S -","- C28 H16 N4 O12 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0798","0.0593","","","0.1663","0.1968","","","","","","1.075","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300334","7.7617","0.0015","12.912","0.003","15.663","0.003","90","","95.141","0.006","90","","1563.4","0.6","296","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 I N2 O2 -","- C6 H5 I N2 O2 -","- C48 H40 I8 N16 O16 -","8","2","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.038","0.0256","","","0.0522","0.0561","","","","","","1.022","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300335","7.7617","0.0015","12.912","0.003","15.663","0.003","90","","95.141","0.006","90","","1563.4","0.6","296","2","300","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H6 I2 N4 O4 -","- C12 H6 I2 N4 O4 -","- C48 H24 I8 N16 O16 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0459","0.033","","","0.0877","0.1043","","","","","","1.037","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300336","7.7598","0.001","9.9684","0.0013","18.231","0.002","90","","90","","90","","1410.2","0.3","300","2","300","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H14 N2 O2 S -","- C15 H14 N2 O2 S -","- C60 H56 N8 O8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0539","0.0372","","","0.0759","0.0814","","","","","","1.052","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300338","7.7592","0.001","9.9677","0.0013","18.23","0.002","90","","90","","90","","1409.9","0.3","300","2","300","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H14 N2 O2 S -","- C15 H16 N2 O2 S -","- C60 H64 N8 O8 S4 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0574","0.0397","","","0.0917","0.1126","","","","","","1.136","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300339","7.811","0.004","17.503","0.01","15.892","0.009","90","","103.305","0.017","90","","2114","2","300","2","300","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O5 S2 -","- C17 H23 N3 O5 S2 -","- C68 H92 N12 O20 S8 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0632","0.0453","","","0.1248","0.1418","","","","","","1.12","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300341","7.811","0.004","17.503","0.01","15.892","0.009","90","","103.305","0.017","90","","2114","2","300","2","300","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O5 S2 -","- C17 H23 N3 O5 S2 -","- C68 H92 N12 O20 S8 -","4","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0692","0.0517","","","0.1686","0.2","","","","","","0.814","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300342","5.6095","0.001","7.3299","0.0015","12.491","0.002","90","","93.297","0.005","90","","512.74","0.16","291","2","291","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H12 N4 O3 S -","- C7 H12 N4 O3 S -","- C14 H24 N8 O6 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0337","0.0305","","","0.0704","0.0725","","","","","","1.134","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300344","5.6245","0.0017","7.354","0.003","12.521","0.005","90","","93.445","0.013","90","","517","0.3","300","2","300","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H12 N4 O3 S -","- C7 H12 N4 O3 S -","- C14 H24 N8 O6 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0614","0.0458","","","0.085","0.092","","","","","","0.999","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300345","5.6245","0.0017","7.354","0.003","12.521","0.005","90","","93.445","0.013","90","","517","0.3","300","2","300","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H8 N4 O S -","- C7 H6 N3 O4 S -","- C14 H12 N6 O8 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.1073","0.0865","","","0.2132","0.228","","","","","","0.993","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300346","10.2699","0.001","11.1605","0.001","11.1911","0.0012","85.945","0.003","67.75","0.003","70.671","0.003","1118.07","0.19","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H22 N O P S -","- C25 H22 N O P S -","- C50 H44 N2 O2 P2 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0568","0.039","","","0.0941","0.1104","","","","","","1.047","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300347","10.2699","0.001","11.1605","0.001","11.1911","0.0012","85.945","0.003","67.75","0.003","70.671","0.003","1118.07","0.19","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H22 N O P S -","- C25 H22 N O P S -","- C50 H44 N2 O2 P2 S2 -","2","1","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0594","0.04","","","0.1145","0.1462","","","","","","1.008","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300348","10.259","0.003","11.05","0.004","13.38","0.005","67.808","0.008","87.291","0.008","67.435","0.007","1288.4","0.8","291","2","291","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H13 N O2 S -","- C13 H13 N O2 S -","- C52 H52 N4 O8 S4 -","4","2","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0949","0.0619","","","0.1961","0.2657","","","","","","1.104","","","","has coordinates,has disorder","209649","2020-10-21","18:00:00",""
"2300349","10.289","0.0011","11.0563","0.0012","13.4402","0.0015","67.823","0.003","87.573","0.004","67.616","0.003","1299.9","0.2","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H13 N O2 S -","- C13 H13 N O2 S -","- C52 H52 N4 O8 S4 -","4","2","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0722","0.055","","","0.1528","0.1737","","","","","","1.012","","","","has coordinates,has disorder","209649","2020-10-21","18:00:00",""
"2300351","10.289","0.0011","11.0563","0.0012","13.4402","0.0015","67.823","0.003","87.573","0.004","67.616","0.003","1299.9","0.2","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H12 N O2 S -","- C13 H13 N O2 S -","- C52 H52 N4 O8 S4 -","4","2","KK5074","Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.","Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?","Journal of Applied Crystallography","2011","44","1","213","215","10.1107/S0021889810042561","","","0.71073","MoKα","","0.0975","0.0767","","","0.2011","0.2269","","","","","","1.042","","","","has coordinates","209649","2020-10-21","18:00:00",""
"2300352","10.4008","0.0004","6.0523","0.0002","4.7324","0.0002","90","","90","","90","","297.91","0.02","618","","618","","25000","","25000","","","","","4","P n m a","-P 2ac 2n","62","","","","- Fe Li O4 P -","- Fe1.006 Li1.006 O4 P -","- Fe4.024 Li4.024 O16 P4 -","4","0.5","KO5132","Jensen, Kirsten; Christensen, Mogens; Tyrsted, Christoffer; Brummerstedt Iversen, Bo","Real-time synchrotron powder X-ray diffraction study of the antisite defect formation during sub- and supercritical synthesis of LiFePO~4~ and LiFe~1{-~<i>x</i>}Mn~<i>x~</i>PO~4~ nanoparticles","Journal of Applied Crystallography","2011","44","2","287","294","10.1107/S0021889811006522","powder diffraction","","0.99814","","","","","","","","","","","","","","","","","","has coordinates","176342","2020-10-21","18:00:00",""
"2300353","10.3789","0.0001","6.0394","0.0001","4.7211","0.0001","90","","90","","90","","295.931","0.008","618","","618","","25000","","25000","","","","","5","P n m a","-P 2ac 2n","62","","","","- Fe0.75 Li Mn0.25 O4 P -","- Fe0.75 Li Mn0.25 O4 P -","- Fe3 Li4 Mn O16 P4 -","4","0.5","KO5132","Jensen, Kirsten; Christensen, Mogens; Tyrsted, Christoffer; Brummerstedt Iversen, Bo","Real-time synchrotron powder X-ray diffraction study of the antisite defect formation during sub- and supercritical synthesis of LiFePO~4~ and LiFe~1{-~<i>x</i>}Mn~<i>x~</i>PO~4~ nanoparticles","Journal of Applied Crystallography","2011","44","2","287","294","10.1107/S0021889811006522","powder diffraction","","0.94449","","","","","","","","","","","","","","","","","","has coordinates","287987","2023-12-04","13:58:22",""
"2300354","10.4072","0.0003","6.06188","0.00014","4.73357","0.00013","90","","90","","90","","298.628","0.014","618","","618","","25000","","25000","","","","","5","P n m a","-P 2ac 2n","62","","","","- Fe0.5 Li Mn0.5 O4 P -","- Fe0.5 Li Mn0.5 O4 P -","- Fe2 Li4 Mn2 O16 P4 -","4","0.5","KO5132","Jensen, Kirsten; Christensen, Mogens; Tyrsted, Christoffer; Brummerstedt Iversen, Bo","Real-time synchrotron powder X-ray diffraction study of the antisite defect formation during sub- and supercritical synthesis of LiFePO~4~ and LiFe~1{-~<i>x</i>}Mn~<i>x~</i>PO~4~ nanoparticles","Journal of Applied Crystallography","2011","44","2","287","294","10.1107/S0021889811006522","powder diffraction","","0.94449","","","","","","","","","","","","","","","","","","has coordinates","176342","2020-10-21","18:00:00",""
"2300355","10.4303","0.0003","6.08084","0.00019","4.74531","0.00018","90","","90","","90","","300.971","0.017","618","","618","","25000","","25000","","","","","5","P n m a","-P 2ac 2n","62","","","","- Fe0.25 Li Mn0.75 O4 P -","- Fe0.25 Li Mn0.75 O4 P -","- Fe Li4 Mn3 O16 P4 -","4","0.5","KO5132","Jensen, Kirsten; Christensen, Mogens; Tyrsted, Christoffer; Brummerstedt Iversen, Bo","Real-time synchrotron powder X-ray diffraction study of the antisite defect formation during sub- and supercritical synthesis of LiFePO~4~ and LiFe~1{-~<i>x</i>}Mn~<i>x~</i>PO~4~ nanoparticles","Journal of Applied Crystallography","2011","44","2","287","294","10.1107/S0021889811006522","powder diffraction","","0.94449","","","","","","","","","","","","","","","","","","has coordinates","176342","2020-10-21","18:00:00",""
"2300356","6.0514","0.0002","3.5482","0.0016","11.996","0.004","90","","106.26","0.03","90","","247.27","0.14","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","alpha oxalic acid dihydrate","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","KO5139","Chakoumakos, Bryan C.; Cao, Huibo; Ye, Feng; Stoica, Alexandru D.; Popovici, Mihai; Sundaram, Madhan; Zhou, Wenduo; Hicks, J. Steve; Lynn, Gary W.; Riedel, Richard A.","Four-circle single-crystal neutron diffractometer at the High Flux Isotope Reactor","Journal of Applied Crystallography","2011","44","3","655","658","10.1107/S0021889811012301","","neutron","1","neutron","","0.1877","0.0563","","","0.1505","0.1721","","","","","","0.956","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300357","8.8647","0.0003","8.8647","0.0003","11.3595","0.0004","90","","90","","120","","773.07","0.05","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C6 H24 N8 Ni O6 -","- C6 H24 N8 Ni O6 -","- C12 H48 N16 Ni2 O12 -","2","0.166667","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.035","0.0273","","","0.0396","0.0401","","","","","","2.305","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300358","8.8647","0.0003","8.8647","0.0003","11.3595","0.0004","90","","90","","120","","773.07","0.05","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C6 H24 N8 Ni O6 -","- C6 H24 N8 Ni O6 -","- C12 H48 N16 Ni2 O12 -","2","0.166667","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.0358","0.03","","","0.1203","0.1254","","","","","","1.022","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300359","8.806","0.005","8.806","0.005","33.147","0.005","90","0.005","90","0.005","120","0.005","2226","1.8","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","","","- C6 H24 N8 Ni O6 -","- C6 H24 N8 Ni O6 -","- C36 H144 N48 Ni6 O36 -","6","0.5","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71069","MoKα","","0.0301","0.028","","","0.1019","0.1045","","","","","","0.897","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300360","8.806","0.005","8.806","0.005","33.147","0.005","90","0.005","90","0.005","120","0.005","2226","1.8","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","","","- C6 H24 N8 Ni O6 -","- C6 H24 N8 Ni O6 -","- C36 H144 N48 Ni6 O36 -","6","0.5","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71069","MoKα","","0.0326","0.031","","","0.1154","0.1174","","","","","","1.014","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300361","8.8647","0.0003","8.8647","0.0003","11.3595","0.0004","90","","90","","120","","773.07","0.05","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C6 H24 N8 Ni O6 -","- C6 H24 N8 Ni O6 -","- C12 H48 N16 Ni2 O12 -","2","0.166667","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.0627","0.0439","","","0.054","0.0566","","","","","","2.262","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300362","15.805","0.009","5.6535","0.0018","12.126","0.009","90","","107.55","0.04","90","","1033.1","1","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H14 N2 O8 -","- C8 H14 N2 O8 -","- C32 H56 N8 O32 -","4","0.5","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.038","0.03","","","","0.036","","","","","","2.964","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300363","15.8205","0.00011","5.68202","0.00003","12.09246","0.00008","90","","107.333","0.0008","90","","1037.66","0.012","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H14 N2 O8 -","- C8 H14 N2 O8 -","- C32 H56 N8 O32 -","4","0.5","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.016","0.015","","","","0.01","","","","","","1.452","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300364","15.82035","0.00012","5.68088","0.00003","12.09343","0.00008","90","","107.332","0.0008","90","","1037.53","0.013","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H14 N2 O8 -","- C8 H14 N2 O8 -","- C32 H56 N8 O32 -","4","0.5","HE5530","Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán","Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem","Journal of Applied Crystallography","2011","44","4","763","771","10.1107/S0021889811016232","","","0.71073","MoKα","","0.022","0.021","","","","0.013","","","","","","2.028","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300365","4.989","0.0003","4.989","0.0003","5.6527","0.0003","90","","90","","120","","121.847","0.012","298","2","298","2","","","","","","","","2","P 31 2 1","P 31 2""","152","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0091","0.0088","","","0.0211","0.0211","","","","","","1.153","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300366","4.983","0.0001","4.983","0.0001","5.6339","0.0002","90","","90","","120","","121.149","0.006","298","2","298","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","","","- Ge0.97 O2 Si0.03 -","- Ge0.97 O2 Si0.03 -","- Ge2.91 O6 Si0.09 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0148","0.0147","","","0.038","0.038","","","","","","1.181","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300367","4.9805","0.0002","4.9805","0.0002","5.627","0.0003","90","","90","","120","","120.88","0.009","298","2","298","2","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- Ge0.96 O2 Si0.04 -","- Ge0.96 O2 Si0.04 -","- Ge2.88 O6 Si0.12 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0099","0.0099","","","0.0241","0.0241","","","","","","1.199","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300368","4.97517","0.00017","4.97517","0.00017","5.60565","0.00019","90","","90","","120","","120.163","0.007","298","2","298","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","","","- Ge0.9 O2 Si0.1 -","- Ge0.9 O2 Si0.1 -","- Ge2.7 O6 Si0.3 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0143","0.013","","","0.0297","0.0299","","","","","","1.194","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300369","4.9707","0.0003","4.9707","0.0003","5.5873","0.0003","90","","90","","120","","119.555","0.012","298","2","298","2","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- Ge0.83 O2 Si0.17 -","- Ge0.83 O2 Si0.17 -","- Ge2.49 O6 Si0.51 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0101","0.01","","","0.0236","0.0236","","","","","","1.22","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300370","4.91636","0.00019","4.91636","0.00018","5.4084","0.0002","90","","90","","120","","113.211","0.007","298","2","298","2","","","","","","","","2","P 32 2 1","P 32 2""","154","","","","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","","Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe","Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals","Journal of Applied Crystallography","2012","45","2","272","278","10.1107/S0021889812003081","","","0.71073","MoKα","","0.0132","0.0131","","","0.0401","0.0402","","","","","","1.253","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300371","5.0784","0.0003","13.9046","0.001","14.6992","0.001","90","","90","","90","","1037.96","0.12","2","0.1","2","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","cytidine","","","- C9 H13 N3 O5 -","- C9 H13 N3 O5 -","- C36 H52 N12 O20 -","4","1","HE5538","Coome, J. A.; Goeta, A. E.; Howard, J. A. K.; Probert, M. R.","<i>Masquerade</i>: removing non-sample scattering from integrated reflection intensities","Journal of Applied Crystallography","2012","45","2","292","298","10.1107/S0021889812000702","","","0.71073","MoKα","","0.0721","0.0457","","","0.0822","0.0896","","","","","","1.029","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300372","15.4307","0.0009","10.2659","0.0005","16.4124","0.0009","90","","90","","90","","2599.9","0.2","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C17 H14 O -","- C17 H14 O -","- C136 H112 O8 -","8","1","RG5013","Rajasekar, M.; Muthu, K.; Bhagavannarayana, G.; Meenakshisundaram, S. P.","Synthesis, structure, growth and characterization of an organic crystal: 1,5-diphenylpenta-2,4-dien-1-one","Journal of Applied Crystallography","2012","45","5","914","920","10.1107/S0021889812030403","","","0.71073","MoKα","","0.0632","0.0403","","","0.1129","0.1295","","","","","","1.069","","","","has coordinates,has Fobs","201980","2020-10-21","18:00:00",""
"2300373","7.44247","0.00011","7.445","0.0001","26.1168","0.0003","90","","125.043","0.0007","90","","1184.78","0.03","80","","","","","","","","","","","3","I 1 2 1","I 2y","5","Sulfuric_acid_octahydrate","","","- H18 O12 S -","- O12 S -","- O48 S4 -","4","1","DB5104","Maynard-Casely, Helen E.; Brand, Helen E. A.; Wallwork, Kia S.","Structure and thermal expansion of sulfuric acid octahydrate","Journal of Applied Crystallography","2012","45","6","1198","1207","10.1107/S0021889812037752","powder diffraction","","0.989536","synchrotron","","","","","","","","","7.462","9.113","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300374","35.9422","0.0005","12.91819","0.00012","4.99532","0.00003","90","","90","","90","","2319.37","0.04","298","","298","","","","","","","","see text","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H30 N4 O3 -","- C25 H30 N4 O3 -","- C100 H120 N16 O12 -","4","1","DB5105","Bushmarinov, Ivan S.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu.","Rietveld refinement and structure verification using `Morse' restraints","Journal of Applied Crystallography","2012","45","6","1187","1197","10.1107/S0021889812044147","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","0.0134","3.818","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300375","4.76029","0.00034","4.76029","","12.992","0.0011","90","","90","","120","","254.96","0.03","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300376","4.49678","0.00005","4.49678","","4.49678","","90","","90","","90","","90.9295","0.001","","","","","","","","","","","","2","P 21 3","P 2ac 2ab 3","198","","","","- Ni Si -","- Ni Si -","- Ni4 Si4 -","4","0.333333","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300377","3.2735","0.00015","3.02662","0.00012","4.69776","0.00006","90","","90","","90","","46.544","0.003","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","","","","- Ni Si -","- Ni Si -","- Ni2 Si2 -","2","0.25","KS5332","Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka","High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi","Journal of Applied Crystallography","2013","46","1","14","24","10.1107/S0021889812047085","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300378","4.1526","","4.1526","","4.1526","","90","","90","","90","","71.608","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Ag3 Mg -","- Ag3 Mg -","- Ag3 Mg -","1","0.00520833","","Laine, E.; Tarne, T.; Haemaelaeinen, M.","Thermal expansion of the Ag3 Mg alloy in the ordered and disordered states","Journal of Applied Crystallography","1969","2","","95","101","10.1107/S0021889869006650","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300379","4.9153","","4.9153","","16.212","","90","","90","","120","","339.209","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","Lu B O3","","- B Lu O3 -","- B Lu O3 -","- B6 Lu6 O18 -","6","0.166667","","Bernstein, J.L.; Keve, E.T.; Abrahams, S.C.","Application of Normal Probability Plot Analysis to Lutetium Orthoborate Structure Factors and Parameters","Journal of Applied Crystallography","1971","4","","284","290","10.1107/S0021889871006988","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300380","26.3034","0.0002","26.3034","0.0002","26.3034","0.0002","90","","90","","90","","18198.5","0.2","100","2","100","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","HKUST-1","","","- C15 H4 Cu2 O10 -","- C15 H4 Cu2 O10 -","- C360 H96 Cu48 O240 -","24","0.125","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.45875","synchrotron","","","","","","","","","0.0824","1.73","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300381","26.3167","0.0011","26.3167","0.0011","26.3167","0.0011","90","","90","","90","","18226.1","1.3","100","","100","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","HKUST-1","","","- C33 H4 Cu2 O10 -","- C33 H4 Cu2 O10 -","- C792 H96 Cu48 O240 -","24","0.125","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.45875","synchrotron","","","","","","","","","0.0682","1.64","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300382","28.697","0.002","9.2637","0.0005","9.3223","0.0005","90","","116.087","0.004","90","","2225.8","0.2","295","2","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8.5 H7 Cu N5 O2 -","- C8.5 H7 Cu N5 O2 -","- C68 H56 Cu8 N40 O16 -","8","1","FS5026","Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai","Generation and applications of structure envelopes for porous metal‒organic frameworks","Journal of Applied Crystallography","2013","46","2","346","353","10.1107/S0021889812050935","powder diffraction","","0.6065","synchrotron","","","","","","","","","0.0472","4.07","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300383","11.22205","0.00006","34.8174","0.0002","11.22569","0.00007","90","","90","","90","","4386.13","0.04","300","","300","","","","","","","","","3","C m c 21","C 2c -2","36","yttrium_mono_metallofullerene","Endohedral metallofullerene","","- C356 H32 Y4 -","- C264 H32 Y4 -","- C264 H32 Y4 -","1","0.125","HE5595","Maki, Sachiko; Nishibori, Eiji; Kawaguchi, Daisuke; Sakata, Makoto; Takata, Masaki; Inoue, Takashi; Shinohara, Hisanori","Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data","Journal of Applied Crystallography","2013","46","3","649","655","10.1107/S002188981300592X","powder diffraction","","0.7333","synchrotron","","","","","","","","","","","","","","","","","has coordinates,has disorder","176809","2020-10-21","18:00:00",""
"2300384","7.979","0.003","10.274","0.003","12.103","0.004","90","","90","","90","","992.2","0.6","300","2","300","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","neutron","","neutron","","0.0904","0.0904","","","0.2243","0.2243","","","","","","1.07","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300385","7.7145","0.0015","10.2301","0.0015","12.0269","0.0018","90","","90","","90","","949.2","0.3","70","2","70","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","neutron","","neutron","","0.0914","0.0914","","","0.2068","0.2068","","","","","","1.044","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300386","7.9958","0.0015","10.2907","0.0019","12.174","0.002","90","","90","","90","","1001.7","0.3","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Benzophenone","","","- C13 H10 O -","- C13 H10 O -","- C52 H40 O4 -","4","1","","Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.","Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone","Journal of Applied Crystallography","2013","46","3","656","662","10.1107/S0021889813006225","","","0.71073","MoKα","","0.0914","0.0478","","","0.0675","0.079","","","","","","0.971","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300387","7.60788","0.00012","14.8299","0.0002","10.2865","0.00016","90","","90","","90","","1160.57","0.03","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","Barium Fluoride Borate","","- B3 Ba5 F O9 -","- B3 Ba5 F O9 -","- B12 Ba20 F4 O36 -","4","0.5","NB5067","Rashchenko, Sergey V.; Bekker, Tatyana B.; Bakakin, Vladimir V.; Seryotkin, Yurii V.; Kokh, Alexander E.; Gille, Peter; Popov, Arthur I.; Fedorov, Pavel P.","A new mechanism of anionic substitution in fluoride borates","Journal of Applied Crystallography","2013","46","4","1081","1084","10.1107/S0021889813015756","","","0.71073","MoKα","","0.0241","0.0211","","","0.054","0.0556","","","","","","1.113","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300388","3.82","0.01","3.82","0.01","6.318","0.01","90","0.02","90","0.02","90","0.02","92.2","0.4","293","2","293","2","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- As0.84 Cu1.08 Mn0.94 -","- As0.96 Cu Mn0.86 -","- As1.92 Cu2 Mn1.72 -","2","0.125","RG5041","Wadley, P.; Crespi, A.; Gázquez, J.; Roldán, M.A.; García, P.; Novak, V.; Campion, R.; Jungwirth, T.; Rinaldi, C.; Martí, X.; Holy, V.; Frontera, C.; Rius, J.","Obtaining the structure factors for an epitaxial film using Cu X-ray radiation","Journal of Applied Crystallography","2013","46","6","1749","1754","10.1107/S002188981302414X","","","1.5406","","","0.0933","0.046","","","0.0679","0.1066","","","","","","0.391","","","","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",""
"2300391","10.467","0.0009","10.467","0.0009","8.922","0.0006","90","","90","","90","","977.48","0.14","295","2","295","2","","","","","","","","4","I -4 2 d","I -4 2bw","122","CLBO","CLBO","","- B12 Cs2 Li2 O20 -","- B12 Cs2 Li2 O20 -","- B24 Cs4 Li4 O40 -","2","0.125","","Herreros-Cedrés, Javier; Hernández-Rodriguez, Cecilio; Kaminsky, Werner","Absolute optical rotation of CsLiB6O10","Journal of Applied Crystallography","2005","38","3","544","","10.1107/S0021889805009908","","","0.7107","MoKα","","0.0563","0.0546","","","0.1427","0.1437","","","","","","1.242","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300392","7.3188","0.0004","11.2018","0.0006","24.0156","0.0014","90","","90","","90","","1968.89","0.19","120","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-(-)Ephedrine hemihydrate","(1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol hemihydrate","","- C10 H16 N O1.5 -","- C10 H16 N O1.5 -","- C80 H128 N8 O12 -","8","2","","Krebs, Frederik C.; Jørgensen, Mikkel; Lebech, Bente; Frydenvang, Karla","A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction onL-(−)-ephedrine hemihydrate","Journal of Applied Crystallography","2001","34","2","203","","10.1107/S0021889800018987","","","0.71073","MoKα","","0.0455","0.0335","","","0.0796","0.0843","","","","","","0.989","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300393","7.3105","0.0012","11.1878","0.0006","23.979","0.004","90","","90","","90","","1961.2","0.5","6","1","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-(-)Ephedrine hemihydrate","(1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol hemihydrate","","- C10 H16 N O1.5 -","- C10 H16 N O1.5 -","- C80 H128 N8 O12 -","8","2","","Krebs, Frederik C.; Jørgensen, Mikkel; Lebech, Bente; Frydenvang, Karla","A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction onL-(−)-ephedrine hemihydrate","Journal of Applied Crystallography","2001","34","2","203","","10.1107/S0021889800018987","","neutron","1.5418","neutron","","","","","","","","","","","","","","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2300442","10.652","0.004","10.374","0.006","7.582","0.002","90","","130.8","0.02","90","","634.2","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Gadollinium potassium wolframate","","- Gd K O8 W2 -","- Gd K O8 W2 -","- Gd4 K4 O32 W8 -","4","0.5","","Pujol, M. C.; Solé, R.; Massons, J.; Gavaldà, Jna.; Solans, X.; Zaldo, C.; Díaz, F.; Aguiló, M.","Structural study of monoclinic KGd(WO4)2and effects of lanthanide substitution","Journal of Applied Crystallography","2001","34","1","1","","10.1107/S0021889800013352","","","0.71069","MoKα","","0.0731","0.0533","","0.1926","0.1301","","","","1.106","1.108","1.108","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300443","17.566","0.002","10.0964","0.0008","18.696","0.002","90","","114.458","0.011","90","","3018.3","0.6","10","1","10","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H24 B2 F8 Fe N24 -","- C12 H24 B2 F8 Fe N24 -","- C48 H96 B8 F32 Fe4 N96 -","4","1","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","X-ray structure study of the light-induced metastable states of the spin-crossover compound [Fe(mtz)6](BF4)2","Journal of Applied Crystallography","2001","34","3","229","","10.1107/S0021889801000462","","","0.71073","MoKα","","0.0833","0.0557","","0.1473","0.1388","","","","1.077","1.221","1.221","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300444","17.4887","0.0015","10.0914","0.0008","18.517","0.002","90","","115.243","0.01","90","","2955.9","0.5","10","1","10","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H24 B2 F8 Fe N24 -","- C12 H24 B2 F8 Fe N24 -","- C48 H96 B8 F32 Fe4 N96 -","4","1","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","X-ray structure study of the light-induced metastable states of the spin-crossover compound [Fe(mtz)6](BF4)2","Journal of Applied Crystallography","2001","34","3","229","","10.1107/S0021889801000462","","","0.71073","MoKα","","0.0821","0.0526","","0.1553","0.1275","","","","1.083","1.205","1.205","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300445","17.207","0.002","10.214","0.0014","18.406","0.003","90","","113.912","0.015","90","","2957.2","0.8","10","1","10","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H24 B2 F8 Fe N24 -","- C12 H24 B2 F8 Fe N24 -","- C48 H96 B8 F32 Fe4 N96 -","4","1","","Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp","X-ray structure study of the light-induced metastable states of the spin-crossover compound [Fe(mtz)6](BF4)2","Journal of Applied Crystallography","2001","34","3","229","","10.1107/S0021889801000462","","","0.71073","MoKα","","0.0835","0.055","","0.1559","0.1465","","","","1.102","1.259","1.259","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300446","23.201","0.0003","32.31","0.0003","4.103","0.0003","90","","90","","90","","3075.7","0.2","293","2","293","2","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","","","- Al18.5 Co7.75 Ni0 -","- Al17.25 Co7.75 -","- Al138 Co62 -","8","1","HE5621","Singh, Devinder; Yun, Yifeng; Wan, Wei; Grushko, Benjamin; Zou, Xiaodong; Hovmöller, Sven","A complex pseudo-decagonal quasicrystal approximant, Al~37~(Co,Ni)~15.5~, solved by rotation electron diffraction","Journal of Applied Crystallography","2014","47","1","215","221","10.1107/S1600576713029294","","","0.02508","","","0.4326","0.4285","","","0.6988","0.7023","","","","","","4.155","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300447","4.9246","0.0001","8.5216","0.0001","5.0245","0.0001","90","","109.398","0.001","90","","198.886","0.006","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Lithium Manganese Oxide (1.99/1.01/3)","","- Li1.99 Mn1.01 O3 -","- Li1.99 Mn1.01 O3 -","- Li7.96 Mn4.04 O12 -","4","0.5","","Massarotti, V.; Bini, M.; Capsoni, D.; Altomare, A.; Moliterni, A. G. G.","Ab initio structure determination of Li~2~MnO~3~ from X-ray powder diffraction data","Journal of Applied Crystallography","1997","30","2","123","127","10.1107/S0021889896012460","","","","","","0.071","","","","","","","","","","","","","","","has coordinates","176332","2020-10-21","18:00:00",""
"2300448","4.758152","0.000042","4.758152","0.000042","12.9897","0.00018","90","","90","","120","","254.687","0.005","298","","298","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","aluminium oxide","corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","0.018","0.095","","","","","","","has coordinates,has Fobs","201211","2020-10-21","18:00:00",""
"2300449","5.463209","0.000047","5.463209","0.000047","5.463209","0.000047","90","","90","","90","","163.059","0.002","298","","298","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","calcium fluoride","fluorite","- Ca F2 -","- Ca F2 -","- Ca4 F8 -","4","0.0208333","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.015","0.66","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300450","3.249308","0.000018","3.249308","0.000018","5.205709","0.000038","90","","90","","120","","47.5984","0.0005","298","","298","","","","","","","","","2","P 63 m c","P 6c -2c","186","","zinc oxide","zincite","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.018","0.44","","","","","","","has coordinates,has Fobs","199986","2020-10-21","18:00:00",""
"2300451","20.31875","0.00069","7.84999","0.00012","9.10539","0.00042","90","","90","","90","","1452.33","0.09","298","","298","","","","","","","","","5","P n a 21","P 2c -2n","33","tolbutamide IL","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.054","2.88","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300452","9.16849","0.00064","17.181","0.0022","18.1517","0.0022","90","","96.6067","0.00044","90","","2840.3","0.5","298","","298","","","","","","","","","5","P 1 c 1","P -2yc","7","tolbutamide II","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C96 H144 N16 O24 S8 -","8","4","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.047","3.25","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300453","11.80943","0.00051","9.06147","0.00044","13.99082","0.00092","90","","104.584","0.0024","90","","1448.93","0.13","298","","298","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","tolbutamide III","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.053","2.39","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300454","5.10422","0.000076","11.97177","0.00017","5.93652","0.00009","90","","121.264","0.00078","90","","310.081","0.008","298","","298","","","","","","","","Sigma","4","P 1 21/c 1","-P 2ybc","14","alpha-Glycine","Aminoethanoic acid","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.033","9.66","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300455","11.71439","0.00047","9.38544","0.00022","7.10166","0.000036","90","","82.5879","0.000024","90","","774.27","0.04","298","","298","","","","","","","","Sigma","4","P 1 21/n 1","-P 2ybc","14","Paracetamol","N-(4-hydroxyphenyl)ethanamide","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.08","17.2","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300456","7.77208","0.00038","21.58192","0.00017","4.8172","0.00031","90","","74.0609","0.0012","90","","776.95","0.06","298","","298","","","","","","","","Sigma","3","P 1 21 1","P 2yb","4","Lactose monohydrate","/b-D-galactopyranosyl-(1,4)-D-glucose monhydrate","","- C12 H24 O12 -","- C12 H24 O12 -","- C24 H48 O24 -","2","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.105","24","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300457","5.50729","0.00009","5.50729","","12.4789","0.0004","90","","90","","90","","378.488","0.014","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.41 Mo O4 Sr0.59 -","- Ba0.40845 Mo O4 Sr0.59155 -","- Ba1.6338 Mo4 O16 Sr2.3662 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0609","0.0485","","","0.0835","","0.03355","","1.72","","","1.37","","","","has coordinates","264551","2021-04-26","18:28:38",""
"2300458","5.54906","0.00005","5.54906","","12.66803","0.00022","90","","90","","90","","390.075","0.008","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.73 Mo O4 Sr0.27 -","- Ba0.727 Mo O4 Sr0.273 -","- Ba2.908 Mo4 O16 Sr1.092 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0658","0.0555","","","0.0898","","0.03415","","1.83","","","1.36","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300459","5.584828","0.000021","5.584828","","12.82922","0.00009","90","","90","","90","","400.147","0.003","298","","298","","","","","","","","Scheelite","3","I 41/a :2","-I 4ad","88","Barium molybdate","","","- Ba Mo O4 -","- Ba Mo O4 -","- Ba4 Mo4 O16 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0656","0.0555","","","0.092","","0.04185","","1.66","","","1.4","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300460","5.402647","0.000022","5.402647","","12.04112","0.00008","90","","90","","90","","351.463","0.003","298","","298","","","","","","","","Scheelite","3","I 41/a :2","-I 4ad","88","Strontium molybdate","","","- Mo O4 Sr -","- Mo O4 Sr -","- Mo4 O16 Sr4 -","4","0.25","XX","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0483","0.0462","","","0.0701","","0.02266","","1.52","","","1.45","","","","has coordinates","264551","2021-04-26","18:28:39",""
"2300461","5.45711","0.00005","5.45711","","12.25476","0.00023","90","","90","","90","","364.947","0.008","298","","298","","","","","","","","Scheelite","4","I 41/a :2","-I 4ad","88","Barium strontium molybdate","","","- Ba0.19 Mo O4 Sr0.81 -","- Ba0.19285 Mo O4 Sr0.80715 -","- Ba0.7714 Mo4 O16 Sr3.2286 -","4","0.25","AJ5215","Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.","Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals","Journal of Applied Crystallography","2013","46","5","1434","1446","10.1107/S0021889813020335","powder diffraction","x-ray","1.5405","CuKα","","0.0629","0.0447","","","0.0859","","0.02686","","1.92","","","1.37","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2300462","8.87","","16.48","","19.48","","90","","90","","90","","2847.54","","293","","293","","","","","","","","","2","P b c m","-P 2c 2b","57","","","","- Ag5 Mg33 -","- Ag5 Mg33 -","- Ag20 Mg132 -","4","0.5","","Samuha, Shmuel; Krimer, Yaakov; Meshi, Louisa","Strategies for full structure solution of intermetallic compounds using precession electron diffraction zonal data","Journal of Applied Crystallography","2014","47","3","1032","1041","10.1107/S1600576714009200","","electron","0.0251","electron","","0.2932","0.2932","","","0.4447","0.4447","","","","0","0","44.99","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300463","11.947","0.0008","5.5093","0.0003","12.4564","0.0007","90","","91.712","0.006","90","","819.51","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0476","0.0353","","","0.0803","0.0901","","","","","","1.047","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300464","11.9525","0.0008","5.5111","0.0003","12.4566","0.0007","90","","91.699","0.005","90","","820.17","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0489","0.036","","","0.0841","0.093","","","","","","1.038","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300465","11.9359","0.0007","5.5005","0.0003","12.4375","0.0007","90","","91.776","0.005","90","","816.17","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0512","0.0357","","","0.0848","0.0968","","","","","","1.036","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300466","11.9533","0.0008","5.5087","0.0004","12.4688","0.0008","90","","91.699","0.006","90","","820.67","0.1","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0539","0.037","","","0.0826","0.0935","","","","","","1.032","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300467","5.613","0.0004","8.5301","0.0005","31.4348","0.0017","90","","90","","90","","1505.08","0.16","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0618","0.048","","","0.0873","0.0934","","","","","","1.033","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300468","5.6011","0.0003","8.5219","0.0004","31.4741","0.0013","90","","90","","90","","1502.32","0.12","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0407","0.0348","","","0.0734","0.0758","","","","","","1.022","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300469","5.6104","0.0004","8.5238","0.0004","31.496","0.002","90","","90","","90","","1506.2","0.16","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0583","0.0471","","","0.0895","0.0947","","","","","","1.02","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300470","5.6112","0.0004","8.5333","0.0004","31.4392","0.0014","90","","90","","90","","1505.37","0.14","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0584","0.0471","","","0.0896","0.0948","","","","","","1.021","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300471","23.0024","0.0011","8.9753","0.0004","12.3386","0.0005","90","","98.041","0.004","90","","2522.3","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0343","0.0285","","","0.0713","0.0749","","","","","","1.051","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300472","23.0151","0.0008","8.9752","0.0003","12.3404","0.0005","90","","98.108","0.003","90","","2523.62","0.16","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.032","0.0282","","","0.0733","0.0758","","","","","","1.073","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300473","23.0144","0.0011","8.9745","0.0005","12.3423","0.0006","90","","98.069","0.005","90","","2524","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0393","0.0311","","","0.0752","0.0815","","","","","","1.013","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300474","23.0253","0.0012","8.9728","0.0005","12.3325","0.0007","90","","98.12","0.005","90","","2522.4","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0444","0.0324","","","0.0737","0.0819","","","","","","1.038","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300475","15.5966","0.0007","16.1294","0.0006","20.4387","0.0009","90","","108.891","0.005","90","","4864.7","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0398","0.0284","","","0.0702","0.0793","","","","","","1.004","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300476","15.5993","0.0005","16.1284","0.0004","20.4476","0.0007","90","","108.849","0.004","90","","4868.6","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0361","0.0277","","","0.0708","0.0787","","","","","","1.037","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300477","15.5742","0.0004","16.1161","0.0004","20.4181","0.0006","90","","108.879","0.003","90","","4849.2","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.033","0.0258","","","0.0675","0.0744","","","","","","1.009","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300478","15.5844","0.0007","16.112","0.0005","20.4375","0.0009","90","","108.872","0.005","90","","4855.9","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0522","0.0334","","","0.0768","0.0906","","","","","","1.032","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300479","5.3641","0.0002","13.8966","0.0006","14.2315","0.0006","90","","100.132","0.004","90","","1044.31","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0332","0.029","","","0.0675","0.0702","","","","","","1.076","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300480","5.346","0.0002","13.8593","0.0005","14.1995","0.0006","90","","100.138","0.004","90","","1035.64","0.07","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0306","0.0269","","","0.0631","0.0653","","","","","","1.065","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300481","5.3522","0.0002","13.8783","0.0006","14.2186","0.0006","90","","100.048","0.004","90","","1039.95","0.07","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0282","0.0234","","","0.0515","0.0542","","","","","","1.039","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300482","5.3522","0.0002","13.8826","0.0006","14.2217","0.0006","90","","100.075","0.004","90","","1040.41","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0274","0.022","","","0.0444","0.0469","","","","","","0.99","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300483","24.5663","0.0003","24.5663","0.0003","6.38601","0.00012","90","","90","","90","","3853.98","0.1","298","2","298","","","","100","","","","FIOCRUZ (Brazil)","6","P 42/n :2","-P 4bc","86","0234","R,S erythro-alpha-2-piperidyl 2,8bis(trifluoromethyl)-4quinolinemethanol hydrochloride","","- C34 H34 Cl2 F12 N4 O3 -","- C34 H34 Cl2 F12 N4 O3 -","- C136 H136 Cl8 F48 N16 O12 -","4","0.5","KK5170","Mendes do Prado, Vânia; Cardoso Seiceira, Rafael; Pitaluga Jr, Altivo; Andrade-Filho, Tarciso; Andrade Alves, Wendel; Reily Rocha, Alexandre; Furlan Ferreira, Fabio","Elucidating the crystal structure of the antimalarial drug (±)-mefloquine hydrochloride: a tetragonal hydrated species","Journal of Applied Crystallography","2014","47","4","1380","1386","10.1107/S160057671401303X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","0.0143","2.15","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300484","3.0294","0.0004","10.0534","0.0012","7.3938","0.0007","90","","90","","90","","225.18","0.05","293","2","293","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- F3 Na Ni -","- F3 Na Ni -","- F12 Na4 Ni4 -","4","0.25","KS5440","Lindsay-Scott, Alex; Dobson, David; Nestola, Fabrizio; Alvaro, Matteo; Casati, Nicola; Liebske, Christian; Knight, Kevin S.; Smith, Ronald I.; Wood, Ian G.","Time-of-flight neutron powder diffraction with milligram samples: the crystal structures of NaCoF~3~ and NaNiF~3~ post-perovskites","Journal of Applied Crystallography","2014","47","6","1939","1947","10.1107/S1600576714021803","","","0.20675","X-ray","","0.1046","0.0665","","","0.1552","0.19","","","","","","1.057","","","","has coordinates,has Fobs","213072","2020-10-21","18:00:00",""
"2300485","6.462","0.002","16.147","0.003","3.988","0.002","90","","90","","90","","416.1","0.3","100","2","100","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Pt7 Sc4 Si2 -","- Pt7 Sc4 Si2 -","- Pt14 Sc8 Si4 -","2","0.25","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.0358","0.024","","","0.0459","0.0469","","","","","","1.241","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300486","6.447","0.002","16.121","0.003","3.982","0.002","90","","90","","90","","413.9","0.3","100","2","100","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Pt7 Sc4 Si2 -","- Pt7 Sc4 Si2 -","- Pt14 Sc8 Si4 -","2","0.25","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0262","0.0257","","","0.0675","0.0678","","","","","","1.286","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300487","9.216","0.002","9.216","0.002","9.216","0.002","90","","90","","90","","782.8","0.3","100","2","100","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","","","","- Br0.09 Cl0.91 Cu6 O8 Pb -","- Br0.089 Cl0.911 Cu6 O8 Pb -","- Br0.356 Cl3.644 Cu24 O32 Pb4 -","4","0.0208333","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.0235","0.0235","","","0.0497","0.0497","","","","","","1.197","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300488","9.2164","0.0002","9.2164","0.0002","9.2164","0.0002","90","","90","","90","","782.86","0.03","100","2","100","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","","","","- Br0.1 Cl0.9 Cu6 O8 Pb -","- Br0.103 Cl0.897 Cu6 O8 Pb -","- Br0.412 Cl3.588 Cu24 O32 Pb4 -","4","0.0208333","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0196","0.0196","","","0.0451","0.0451","","","","","","1.218","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300489","8.439","0.002","10.559","0.002","13.807","0.003","90","","90","","90","","1230.3","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","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.0186","0.0136","","","0.0239","0.0248","","","","","","1.156","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300490","8.442","0.002","10.569","0.002","13.816","0.003","90","","90","","90","","1232.7","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","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0172","0.015","","","0.0321","0.0326","","","","","","1.175","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300491","3.394","0.002","4.374","0.002","11.995","0.003","90","","90","","90","","178.07","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","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.0172","0.0145","","","0.0314","0.0321","","","","","","1.097","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300492","3.398","0.002","4.377","0.002","12.003","0.003","90","","90","","90","","178.52","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","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0121","0.012","","","0.0327","0.0327","","","","","","1.275","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300493","9.601","0.002","8.377","0.002","17.201","0.003","90","","97.35","0.02","90","","1372.1","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H13 Br2 N -","- C16 H13 Br2 N -","- C64 H52 Br8 N4 -","4","1","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.0206","0.0187","","","0.0481","0.0488","","","","","","1.067","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300494","9.599","0.002","8.378","0.002","17.194","0.003","90","","97.32","0.02","90","","1371.5","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H13 Br2 N -","- C16 H13 Br2 N -","- C64 H52 Br8 N4 -","4","1","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0211","0.0197","","","0.0535","0.0541","","","","","","1.082","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300495","18.568","0.003","9.504","0.002","21.378","0.003","90","","102.95","0.02","90","","3676.6","1.1","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 Br2 Cl2 Co N4 Si2 -","- C30 H46 Br2 Cl2 Co N4 Si2 -","- C120 H184 Br8 Cl8 Co4 N16 Si8 -","4","1","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.56086","AgKα","","0.026","0.0204","","","0.0485","0.0507","","","","","","1.015","","","","has coordinates,has disorder,has Fobs","176809","2020-10-21","18:00:00",""
"2300496","18.588","0.002","9.518","0.002","21.403","0.003","90","","102.95","0.02","90","","3690.3","1.1","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 Br2 Cl2 Co N4 Si2 -","- C30 H46 Br2 Cl2 Co N4 Si2 -","- C120 H184 Br8 Cl8 Co4 N16 Si8 -","4","1","AJ5242","Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar","Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination","Journal of Applied Crystallography","2015","48","1","","","10.1107/S1600576714022985","","","0.71073","MoKα","","0.0277","0.0219","","","0.0569","0.0592","","","","","","1.103","","","","has coordinates,has disorder,has Fobs","176809","2020-10-21","18:00:00",""
"2300497","6.055","0.002","6.055","0.002","6.055","0.002","90","","90","","90","","221.99","0.13","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","germanium bismuth telluride","","","- Bi1.09 Ge2.37 Te4 -","- Bi1.088 Ge2.368 Te4 -","- Bi1.088 Ge2.368 Te4 -","1","0.00520833","","Urban, Philipp; Simonov, Arkadiy; Weber, Thomas; Oeckler, Oliver","Real structure of Ge4Bi2Te7: refinement on diffuse scattering data with the 3D-ΔPDF method","Journal of Applied Crystallography","2015","48","1","200","","10.1107/S1600576714027824","","x-ray","0.47686","synchrotron","","0.0181","0.0156","","","0.0183","0.0191","","","","","","1.35","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2300498","5.6085","0.0003","5.6085","0.0003","6.9183","0.0006","90","","90","","120","","188.46","0.02","10","","10","","","","","","","","","4","R 3 m :H","R 3 -2""","160","Sodium Potassium Niobate oxide","Sodium Potassium Niobate oxide","","- K0.5 Na0.5 Nb O3 -","- K0.5 Na0.5 Nb O3 -","- K1.5 Na1.5 Nb3 O9 -","3","0.166667","NB5132","Orayech, B.; Faik, A.; López, G. A.; Fabelo, O.; Igartua, J. M.","Mode-crystallography analysis of the crystal structures and the low- and high-temperature phase transitions in Na~0.5~K~0.5~NbO~3~","Journal of Applied Crystallography","2015","48","2","","","10.1107/S1600576715000941","powder diffraction","","2.52277","ConstantWavelengthNeutronDiffraction","","","","","","","","","7.3147","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300499","3.9443","0.0003","5.6425","0.0006","5.6763","0.0006","90","","90","","90","","126.33","0.02","295","","295","","","","","","","","","4","A m m 2","A 2 -2","38","Sodium Potassium Niobate oxide","Sodium Potassium Niobate oxide","","- K0.5 Na0.5 Nb O3 -","- K0.5 Na0.5 Nb O3 -","- K Na Nb2 O6 -","2","0.25","NB5132","Orayech, B.; Faik, A.; López, G. A.; Fabelo, O.; Igartua, J. M.","Mode-crystallography analysis of the crystal structures and the low- and high-temperature phase transitions in Na~0.5~K~0.5~NbO~3~","Journal of Applied Crystallography","2015","48","2","","","10.1107/S1600576715000941","powder diffraction","","1.54056","CuKα","","","","","","","","","20.2129","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300500","82.904","0.01","4.85","0.001","18.76","0.005","90","","74.34","0.01","90","","7263","3","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Cimetidine","N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine","","- C10 H16 N6 S -","- C10 H16 N6 S -","- C240 H384 N144 S24 -","24","3","HE5576","Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais","Cimetidine, C~10~H~16~N~6~S, form C: crystal structure and modelling of polytypes using the superspace approach","Journal of Applied Crystallography","2013","46","1","99","107","10.1107/S0021889812048133","","synchrotron","0.8","synchrotron","","0.0608","0.0457","","","0.0582","0.0713","","","","4.15","4.15","4.54","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2300501","17.822","0.012","4.85","0.003","19.783","0.014","90","","102.37","0.009","90","","1670.3","1.9","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C7 H10 N2 O2 -","- C7 H10 N2 O2 -","- C56 H80 N16 O16 -","8","1","","Graiff, Claudia; Pontiroli, Daniele; Bergamonti, Laura; Cavallari, Chiara; Lottici, Pier Paolo; Predieri, Giovanni","Structural investigation of <i>N</i>,<i>N</i>'-methylenebisacrylamide <i>via</i> X-ray diffraction assisted by crystal structure prediction","Journal of Applied Crystallography","2015","48","2","550","557","10.1107/S1600576715004161","","","0.71073","MoKα","","0.1233","0.0738","","","0.1983","0.2281","","","","","","0.99","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300502","12.6105","0.0006","7.6858","0.0003","15.9256","0.0007","90","","106.541","0.001","90","","1479.66","0.11","296","2","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 Co N2 O7 -","- C13 H15 Co N2 O7 -","- C52 H60 Co4 N8 O28 -","4","1","","Cox, Jordan M.; Walton, Ian M.; Benson, Cassidy A.; Chen, Yu-Sheng; Benedict, Jason B.","A versatile environmental control cell for <i>in situ</i> guest exchange single-crystal diffraction","Journal of Applied Crystallography","2015","48","2","578","581","10.1107/S160057671500432X","","x-ray","0.41328","","","0.0933","0.0872","","","0.2223","0.2344","","","","","","1.221","","","","has coordinates,has disorder","176809","2020-10-21","18:00:00",""
"2300503","54.695","0.002","9.8891","0.0004","16.877","0.0006","90","","92.628","0.005","90","","9118.9","0.6","140","2","140","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H80 Br2 N2 O3 -","- C42 H80 Br2 N2 O3 -","- C336 H640 Br16 N16 O24 -","8","1","","Chen, Qibin; Yao, Junyao; Hu, Xin; Shen, Jincheng; Sheng, Yujie; Liu, Honglai","Monolayer effect of a gemini surfactant with a rigid biphenyl spacer on its self-crystallization at the air/liquid interface","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715004938","","","1.54178","CuKα","","0.1484","0.1241","","","0.3079","0.3304","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","176428","2020-10-21","18:00:00",""
"2300504","10.157","","9.246","","7.03","","90","","105.9","","90","","634.94","","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Magnesium Molybdate","","- Mg Mo O4 -","- Mg Mo O4 -","- Mg8 Mo8 O32 -","8","1","","Gemmi, Mauro; La Placa, Maria G. I.; Galanis, Athanassios S.; Rauch, Edgar F.; Nicolopoulos, Stavros","Fast electron diffraction tomography","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715004604","","electron","0.0335","","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176429","2020-10-21","18:00:00",""
"2300505","5.9038","0.0004","10.7455","0.0008","19.4895","0.0011","90","","90.263","0.002","90","","1236.39","0.14","193","2","193","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C28 H26 N2 O4 -","- C28 H26 N2 O4 -","- C56 H52 N4 O8 -","2","0.5","","Kong, Jianfei; Du, Jialei; Wang, Jiren; Chen, Zuofeng","Supramolecular organic frameworks of a Schiff base showing selective guest adsorption","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715005889","","","0.71073","MoKα","","0.0555","0.0421","","","0.111","0.1164","","","","","","0.986","","","","has coordinates,has Fobs","136478","2020-10-21","18:00:00",""
"2300506","6.8524","0.0003","11.9655","0.0005","17.3274","0.0008","90","","99.678","0.0011","90","","1400.5","0.11","193","2","193","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H22 Cl6 N2 O4 -","- C24 H22 Cl6 N2 O4 -","- C48 H44 Cl12 N4 O8 -","2","0.5","","Kong, Jianfei; Du, Jialei; Wang, Jiren; Chen, Zuofeng","Supramolecular organic frameworks of a Schiff base showing selective guest adsorption","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715005889","","","0.71073","MoKα","","0.099","0.0592","","","0.1657","0.1826","","","","","","0.933","","","","has coordinates,has disorder,has Fobs","136478","2020-10-21","18:00:00",""
"2300507","13.2363","0.0009","11.765","0.0008","17.6353","0.0009","90","","103.281","0.001","90","","2672.8","0.3","193","2","193","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H28 N2 O5 -","- C26 H28 N2 O5 -","- C104 H112 N8 O20 -","4","1","","Kong, Jianfei; Du, Jialei; Wang, Jiren; Chen, Zuofeng","Supramolecular organic frameworks of a Schiff base showing selective guest adsorption","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715005889","","","0.71073","MoKα","","0.1243","0.1015","","","0.2874","0.3038","","","","","","1.109","","","","has coordinates,has Fobs","136478","2020-10-21","18:00:00",""
"2300508","12.8209","0.0009","7.0395","0.0004","14.7623","0.0007","90","","96.82","0.003","90","","1322.91","0.14","193","2","193","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C32 H28 N4 O4 -","- C32 H28 N4 O4 -","- C64 H56 N8 O8 -","2","0.5","","Kong, Jianfei; Du, Jialei; Wang, Jiren; Chen, Zuofeng","Supramolecular organic frameworks of a Schiff base showing selective guest adsorption","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715005889","","","0.71073","MoKα","","0.1084","0.0727","","","0.1769","0.1953","","","","","","1.049","","","","has coordinates,has Fobs","136478","2020-10-21","18:00:00",""
"2300509","9.0136","0.0012","21.5","0.003","4.7005","0.0006","90","","90","","90","","910.9","0.2","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C6 H9 N3 O6 -","- C6 H9 N3 O6 -","- C24 H36 N12 O24 -","4","1","","Prasad, A. Aditya; Meenakshisundaram, S. P.","Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate","Journal of Applied Crystallography","2015","48","3","","","10.1107/S1600576715006445","","x-ray","0.71073","MoKα","","0.05","0.0392","","","0.0756","0.0833","","","","","","1.027","","","","has coordinates,has Fobs","137268","2020-10-21","18:00:00",""
"2300510","9.42","","4.491","","8.6","","90","","117.5","","90","","322.717","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Os O2 F2","","- F2 O2 Os -","- F2 O2 Os -","- F8 O8 Os4 -","4","0.5","","Burbank, R.D.","X-Ray Study of an Osmium Oxyfluoride of Unknown Composition","Journal of Applied Crystallography","1974","7","","41","44","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300511","12.5488","","12.5488","","3.9129","","90","","90","","90","","616.174","","","","","","","","","","","","","5","P 4/m b m","-P 4 2ab","127","","Pb2.41 K2.92 Li2 Ta10 O30","","- K2.92 Li2 O30 Pb2.41 Ta10 -","- K2.916 O30 Pb2.408 Ta10 -","- K2.916 O30 Pb2.408 Ta10 -","1","0.0625","","Hornebecq, V.; Weill, F.; Elissalde, C.; Villesuzanne, A.; Menetrier, M.; Ravez, J.","Study of disorder in a tetragonal tungsten bronze ferroelectric relaxor: a structural approach","Journal of Applied Crystallography","2000","33","","1037","1045","","","","","","","","","","","","","","","","","","","","","","has coordinates","140860","2020-10-21","18:00:00",""
"2300512","12.5159","","12.5159","","3.8947","","90","","90","","90","","610.096","","","","","","","","","","","","","5","P 4/m b m","-P 4 2ab","127","","Pb3.67 K1.46 Li Ta10 O30","","- K1.46 Li O30 Pb3.67 Ta10 -","- K1.464 O30 Pb3.672 Ta10 -","- K1.464 O30 Pb3.672 Ta10 -","1","0.0625","","Hornebecq, V.; Elissalde, C.; Weill, F.; Villesuzanne, A.; Menetrier, M.; Ravez, J.","Study of disorder in a tetragonal tungsten bronze ferroelectric relaxor: a structural approach","Journal of Applied Crystallography","2000","33","","1037","1045","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300513","16.589","0.0012","10.9575","0.0008","16.6795","0.0011","90","","113.623","0.002","90","","2777.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C32 H39 N O2 -","- C32 H39 N O2 -","- C128 H156 N4 O8 -","4","1","","Sharma, Ranjana; Prasher, Dixit; Tiwari, R. K.","Crystal structure analysis of ebastine [4-(4-benzhydryloxy-1-piperidyl)-1-(4-<i>tert</i>-butylphenyl) butan-1-one]: an oral histamine antagonist","Journal of Applied Crystallography","2015","48","4","","","10.1107/S160057671501050X","","","0.71073","MoKα","","0.0849","0.0496","","","0.1319","0.1549","","","","","","1.029","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2300514","3.765","","3.765","","3.765","","90","","90","","90","","53.37","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","U Te","","- Te U -","- Te U -","- Te U -","1","0.0208333","","Gerward, L.; Olsen, J.S.; Dabos-Seignon, S.; Benedict, U.; Steenstrup, S.","The pressure-induced transformation B1 to B2 in actinide compounds","Journal of Applied Crystallography","1990","23","","515","519","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300515","4.958","","4.958","","4.958","","90","","90","","90","","121.876","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Ir0.94 Mo3.06 -","- Ir0.94 Mo3.06 -","- Ir1.88 Mo6.12 -","2","0.0416667","","Koksbang, R.; Rasmussen, S.E.; Hazell, R.G.","Critical temperatures of superconductivity and neutron diffraction studies at 293 and at 10 K of Mo-Ir single crystal of A15 structure","Journal of Applied Crystallography","1989","22","","23","25","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300516","9.11","","9.11","","9.11","","90","","90","","90","","756.058","","","","","","","","","","","","","2","I -4 3 d","I -4bd 2c 3","220","","Th4 D15","","- D15 Th4 -","- D15 Th4 -","- D60 Th16 -","4","0.0833333","","Mueller, M.H.; Caton, R.; Beyerlein, R.A.; Brun, T.O.; Jorgensen, J.D.; Satterthwaite, C.B.","Structure of Th4 D15 from measurement at the argonne ZING-P pulsed neutron source","Journal of Applied Crystallography","1977","10","","79","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","142809","2020-10-21","18:00:00",""
"2300517","4.33","","4.33","","4.33","","90","","90","","90","","81.183","","","","","","","","","","","","Synthetic","1","F m -3 m","-F 4 2 3","225","","","Thallium","- Tl -","- Tl -","- Tl4 -","4","0.0208333","","Olsen, J.S.; Steenstrup, S.; Geward, L.; Johnson, E.","A high-pressure study of thallium","Journal of Applied Crystallography","1994","27","","1002","1005","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:40",""
"2300518","3.463","","3.463","","5.539","","90","","90","","120","","57.526","","","","","","","","","","","","","1","P 63/m m c","-P 6c 2c","194","","","","- Tl -","- Tl -","- Tl2 -","2","0.0833333","","Olsen, J.S.; Johnson, E.; Geward, L.; Steenstrup, S.","A high-pressure study of thallium","Journal of Applied Crystallography","1994","27","","1002","1005","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300519","4.0692","","4.0692","","4.0692","","90","","90","","90","","67.379","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","(Ag0.842 Al0.158)","","- Ag0.842 Al0.158 -","- Ag0.842 Al0.158 -","- Ag3.368 Al0.632 -","4","0.0208333","","Pradhan, S.K.; De, M.","An X-ray determination of the thermal expansion of alpha-phase Ag-Al alloys at high temperatures","Journal of Applied Crystallography","1986","19","","484","485","","","","","","","","","","","","","","","","","","","","","","has coordinates","142995","2020-10-21","18:00:00",""
"2300520","7.53","","7.53","","7.53","","90","","90","","90","","426.958","","","","","","","","","","","","","2","F d -3 m :1","F 4d 2 3 -1d","227","","","","- Os2 Pu -","- Os2 Pu -","- Os16 Pu8 -","8","0.0416667","","Roof, R.B.jr.","Crystal data of two polymorphic forms of Pu Os2","Journal of Applied Crystallography","1975","8","","687","688","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300521","6.176","","6.176","","6.176","","90","","90","","90","","235.571","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Cu2 Mn Sn -","- Cu2 Mn Sn -","- Cu8 Mn4 Sn4 -","4","0.0208333","","Meyers, M.A.; Ruud, C.O.; Barrett, C.S.","Observations on the ferromagnetic beta-phase of the Cu - Mn - Sn system","Journal of Applied Crystallography","1973","6","","39","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300522","6.3616","","6.3616","","6.837","","90","","90","","90","","276.693","","","","","","","","","","","","","2","P 4/m c c","-P 4 2c","124","","","","- Nb Te4 -","- Nb Te4 -","- Nb2 Te8 -","2","0.125","","Dusek, M.; Petricek, V.; Dinnebier, R.E.; Wunschel, M.; van Smaalen, S.","Refinement of modulated structures against X-ray powder diffraction data with JANA2000","Journal of Applied Crystallography","2001","34","","398","404","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300523","2.861","","5.8234","","4.9736","","90","","90","","90","","82.864","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","(Ti0.04 U0.96)","","- Ti0.04 U0.96 -","- Ti0.04 U0.96 -","- Ti0.16 U3.84 -","4","0.25","","Choi, C.S.; Prask, H.J.","Neutron difraction studies of two uranium-0.75 wt.% titanium alloys","Journal of Applied Crystallography","1985","18","","141","144","","","","","","","","","","","","","","","","","","","","","","has coordinates","148678","2020-10-21","18:00:00",""
"2300524","13.52","","8.673","","4.74","","90","","90","","90","","555.807","","","","","","","","","","","","","4","A m a 2","A 2 -2a","40","","Sn2 P O4 Cl","","- Cl O4 P Sn2 -","- Cl O4 P Sn2 -","- Cl4 O16 P4 Sn8 -","4","0.5","","Berndt, A.F.; Sylvester, J.M.","Crystal data on tin(II) phosphate chloride, Sn2 P O4 Cl","Journal of Applied Crystallography","1972","5","","248","249","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300525","8.3416","","8.3416","","8.3416","","90","","90","","90","","580.428","","","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Ni2.62 Ti0.69 O4","","- Ni2.62 O4 Ti0.69 -","- Ni2.62 O4 Ti0.66 -","- Ni20.96 O32 Ti5.28 -","8","0.0416667","","Lager, G.A.; Armbruster, T.; Rotella, F.J.; Ross, F.K.; Jorgensen, J.D.","Neutron poeder diffraction study of defect spinel structures: Tetrahedrally coordinated Ti4+ in Ni2.62 Ti0.69 O4 and Ni2.42 Ti0.74 Si0.05 O4","Journal of Applied Crystallography","1981","14","","261","264","","","","","","","","","","","","","","","","","","","","","","has coordinates","155304","2020-10-21","18:00:00",""
"2300526","8.3222","","8.3222","","8.3222","","90","","90","","90","","576.387","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Ni2.42 Ti0.74 Si0.05 O4","","- Ni2.42 O4 Si0.05 Ti0.65 -","- Ni2.42 O4 Si0.05 Ti0.65 -","- Ni19.36 O32 Si0.4 Ti5.2 -","8","0.0416667","","Lager, G.A.; Rotella, F.J.; Ross, F.K.; Armbruster, T.; Jorgensen, J.D.","Neutron powder diffraction study of defect spinel structures: Tetrahedrally coordinated Ti4+ in Ni2.62 Ti0.69 O4 and Ni2.42 Ti0.74 Si0.05 O4","Journal of Applied Crystallography","1981","14","","261","264","","","","","","","","","","","","","","","","","","","","","","has coordinates","155305","2020-10-21","18:00:00",""
"2300527","7.558","","8.536","","5.042","","90","","95.4","","90","","323.841","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(Zn.70 Fe.30)3 (P O4)2","","- Fe0.9 O8 P2 Zn2.1 -","- Fe0.9 O8 P2 Zn2.1 -","- Fe1.8 O16 P4 Zn4.2 -","2","0.5","","Nord, A.G.","Use of the Rietveld technique for estimating cation distributions","Journal of Applied Crystallography","1984","17","","55","60","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2300528","4.083","","7.043","","11.219","","90","","90","","90","","322.62","","","","","","","","","","","","","4","P m n n","-P 2n 2","58","","Ag S C N","","- C Ag N S -","- C Ag N S -","- C4 Ag4 N4 S4 -","4","0.5","","Smith, D.L.; Maskasky, J.E.; Spaulding, L.R.","Polymorphism in silver thiocyanate. Preparation of a new phase and its characterization by X-ray powder diffraction","Journal of Applied Crystallography","1982","15","","488","492","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300529","8.847","","5.452","","4.824","","90","","90","","90","","232.68","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Si2 N2 O","","- N2 O Si2 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","","Srinivasa, S.R.; Jorgensen, J.D.; Cartz, L.; Worlton, T.G.; Beyerlein, R.A.; Billy, M.","High-pressure neutron diffraction study of Si2 N2 O","Journal of Applied Crystallography","1977","10","","167","171","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300530","25.321","","3.4013","","11.4614","","90","","90","","90","","987.105","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Ta5 P3","","- P3 Ta5 -","- P3 Ta5 -","- P24 Ta40 -","8","1","","Thomas, J.O.; Ersson, N.O.; Andersson, Y.","An X-Ray film powder profile refinement of the crystal structure of Ta5 P3","Journal of Applied Crystallography","1980","13","","605","607","","","","","","","","","","","","","","","","","","","","","","has coordinates","156100","2020-10-21","18:00:00",""
"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","211196","2020-10-21","18:00:00",""
"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",""
"2300536","10.86831","","10.86831","","10.86831","","90","","90","","90","","1283.77","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Eu2 O3 -","- Eu2 O3 -","- Eu32 O48 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Sigmund, W.; Hascicek, Y.S.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300537","10.81718","","10.81718","","10.81718","","90","","90","","90","","1265.73","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Eu1.8 Yb0.2) O3","","- Eu1.8 O3 Yb0.2 -","- Eu1.8005 O3 Yb0.1995 -","- Eu28.808 O48 Yb3.192 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Hascicek, Y.S.; Sigmund, W.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","156820","2020-10-21","18:00:00",""
"2300538","10.76778","","10.76778","","10.76778","","90","","90","","90","","1248.47","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Eu1.6 Yb0.4) O3","","- Eu1.6 O3 Yb0.4 -","- Eu1.5995 O3 Yb0.4005 -","- Eu25.592 O48 Yb6.408 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Hascicek, Y.S.; Sigmund, W.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","156823","2020-10-21","18:00:00",""
"2300539","10.62842","","10.62842","","10.62842","","90","","90","","90","","1200.62","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Eu Yb) O3","","- Eu O3 Yb -","- Eu O3 Yb -","- Eu16 O48 Yb16 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Sigmund, W.; Hascicek, Y.S.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300540","10.49964","","10.49964","","10.49964","","90","","90","","90","","1157.51","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Eu0.4 Yb1.6) O3","","- Eu0.4 O3 Yb1.6 -","- Eu0.3995 O3 Yb1.6005 -","- Eu6.392 O48 Yb25.608 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Sigmund, W.; Hascicek, Y.S.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","156829","2020-10-21","18:00:00",""
"2300541","10.46596","","10.46596","","10.46596","","90","","90","","90","","1146.4","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","(Eu0.2 Yb1.8) O3","","- Eu0.2 O3 Yb1.8 -","- Eu0.2005 O3 Yb1.7995 -","- Eu3.208 O48 Yb28.792 -","16","0.333333","","Heiba, Z.K.; Hascicek, Y.S.; Akin, Y.; Sigmund, W.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","156832","2020-10-21","18:00:00",""
"2300542","10.42828","","10.42828","","10.42828","","90","","90","","90","","1134.06","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","Yb2 O3","","- O3 Yb2 -","- O3 Yb2 -","- O48 Yb32 -","16","0.333333","","Heiba, Z.K.; Akin, Y.; Sigmund, W.; Hascicek, Y.S.","X-ray structure and microstructure determination of the mixed sesquioxides (Eu1-x Ybx)2 O3 prepared by a sol-gel process","Journal of Applied Crystallography","2003","36","","1411","1416","","","","","","","","","","","","","","","","","","","","","","has coordinates","156835","2020-10-21","18:00:00",""
"2300543","5.5186","","5.52","","25.0485","","90","","90","","90","","763.044","","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","Sr (Bi2 Ta2 O9)","","- Bi2 O9 Sr Ta2 -","- Bi1.998 O9 Sr1.002 Ta2 -","- Bi7.992 O36 Sr4.008 Ta8 -","4","0.5","","Muller, C.; Jacob, F.; Gagou, Y.; Elkaim, E.","Cationic disorder, microstructure and dielectric response of ferroelectric SBT ceramics","Journal of Applied Crystallography","2003","36","","880","889","","","","","","","","","","","","","","","","","","","","","","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","176429","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",""
"2300546","8.115","","8.115","","8.115","","90","","90","","90","","534.399","","","","","","","","","","","","","2","P 42/n m c :1","P 4n 2n -1n","137","","V N.81","","- N0.81 V -","- N0.8125 V -","- N26 V32 -","32","2","","Onozuka, T.","Vacancy Ordering in V N1-x","Journal of Applied Crystallography","1978","11","","132","136","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300547","13.817","0.001","4.85","0.001","18.76","0.005","90","","74.34","0.019","90","","1210.5","0.4","100","","100","","","","","","","","","4","P 1 2/c 1 (a,2*b,c)","-P 2yc (x,1/2*y,z)","13","Cimetidine","N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine","","- C10 H16 N6 S -","- C10 H16 N6 S -","- C40 H64 N24 S4 -","4","","HE5576","Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais","Cimetidine, C10H16N6S, form C: crystal structure and modelling of polytypes using the superspace approach","Journal of Applied Crystallography","2013","46","1","99","","10.1107/S0021889812048133","","synchrotron","0.71073","synchrotron","","0.0609","0.0458","","","0.0582","0.0712","","","","4.16","4.16","4.56","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300548","3.803","","3.803","","5.651","","90","","90","","120","","70.78","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Pd (Pb0.2 As0.8)","","- As0.8 Pb0.2 Pd -","- As0.8 Pb0.2 Pd -","- As1.6 Pb0.4 Pd2 -","2","0.0833333","","Ellner, M.; Kattner, U.; Predel, B.","Kristallstrukturdaten von Pd Pb0.2 As0.8 (m).","Journal of Applied Crystallography","1983","16","","277","278","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300549","6.2375","","6.2375","","6.2375","","90","","90","","90","","242.679","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Pu Sb -","- Pu Sb -","- Pu4 Sb4 -","4","0.0208333","","Gerward, L.; Olsen, J.S.; Steenstrup, S.; Benedict, U.; Dabos-Seignon, S.","The pressure-induced transformation B1 to B2 in actinide compounds","Journal of Applied Crystallography","1990","23","","515","519","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300550","3.74","","3.74","","3.74","","90","","90","","90","","52.314","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Pu Te -","- Pu Te -","- Pu Te -","1","0.0208333","","Gerward, L.; Olsen, J.S.; Dabos-Seignon, S.; Steenstrup, S.; Benedict, U.","The pressure-induced transformation B1 to B2 in actinide compounds","Journal of Applied Crystallography","1990","23","","515","519","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300551","5.757","","5.757","","5.757","","90","","90","","90","","190.805","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","U Se","","- Se U -","- Se U -","- Se4 U4 -","4","0.0208333","","Gerward, L.; Dabos-Seignon, S.; Olsen, J.S.; Steenstrup, S.; Benedict, U.","The pressure-induced transformation B1 to B2 in actinide compounds","Journal of Applied Crystallography","1990","23","","515","519","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300552","3.592","","3.592","","13.072","","90","","90","","120","","146.065","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Hg In -","- Hg In -","- Hg3 In3 -","3","0.0833333","","Mascarenhas, Y.P.","X-ray diffraction studies of the Hg-In alloy system","Journal of Applied Crystallography","1970","3","","294","296","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300553","5.827","","5.827","","5.827","","90","","90","","90","","197.85","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Th P","","- P Th -","- P Th -","- P4 Th4 -","4","0.0208333","","Staun Olsen, J.; Gerward, L.; Benedict, U.; Vogt, O.; Luo, H.","Crystal structure and the equation of state of thorium monophosphide for pressures up to 50 GPa","Journal of Applied Crystallography","1989","22","","61","63","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300554","6.2001","","6.2001","","6.2001","","90","","90","","90","","238.34","","","","","","","","","","","","","2","I 4 3 2","I 4 2 3","211","","","","- Hg4 Pt -","- Hg4 Pt -","- Hg8 Pt2 -","2","0.0416667","","Lahiri, S.K.; Angilello, J.; Natan, M.","Precise lattice parameter determination of Pt Hg4","Journal of Applied Crystallography","1982","15","","100","101","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2300555","4.732","","4.732","","4.732","","90","","90","","90","","105.958","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","V3 Si","","- Si V3 -","- Si V3 -","- Si2 V6 -","2","0.0416667","","Kitchingman, W.J.; Birch, A.; Tjong, S.C.","The structure and properties of the vanadium-chromium-silicon alloys in the composition range V3 Si to Cr3 Si","Journal of Applied Crystallography","1979","12","","473","475","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300556","3.26061","0.00008","3.26061","0.00008","17.00619","0.00089","90","","90","","120","","156.58","0.01","295","","295","","","","","","","","","4","R -3 m :H","-R 3 2""","166","NiCl(OH); 1 Ni(OH)2 1 NiCl2","","","- Cl H Ni O -","- Cl Ni O -","- Cl3 Ni3 O3 -","3","0.0833333","","Bette, Sebastian; Dinnebier, Robert E.; Freyer, Daniela","Structure solution and refinement of stacking-faulted NiCl(OH)","Journal of Applied Crystallography","2015","48","6","","","10.1107/S1600576715017719","powder diffraction","x-ray","0.7093","MoKα","","","","","","","","0.02","","1.889","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2300557","7.763","0.0001","8.7109","0.0001","10.8701","0.0001","90","","102.937","0.001","90","","716.407","0.014","298","","298","","","","","","","","","3","P 1 21 1","P 2yb","4","","sucrose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","1","","Dmitrienko, Artem O.; Bushmarinov, Ivan S.","Reliable structural data from Rietveld refinements <i>via</i> restraint consistency","Journal of Applied Crystallography","2015","48","6","","","10.1107/S1600576715018233","","x-ray","0.71073","MoKα","","0.0823","0.0411","","","0.092","0.11","","","","","","0.971","","","","has coordinates,has Fobs","169912","2020-10-21","18:00:00",""
"2300558","5.1731","0.0005","3.3381","0.0005","5.6049","0.0007","90","","90","","90","","96.79","0.02","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ni Si -","- Ni Si -","- Ni4 Si4 -","4","0.5","","Lord, Oliver T.; Thomson, Andrew R.; Wann, Elizabeth T. H.; Wood, Ian G.; Dobson, David P.; Vocadlo, Lidunka","The equation of state of the <i>Pmmn</i> phase of NiSi","Journal of Applied Crystallography","2015","48","6","1914","1920","10.1107/S1600576715020087","powder diffraction","x-ray","0.3738","","","","","","","","","","","0.61","","","","","","","has coordinates","170610","2020-10-21","18:00:00",""
"2300559","13.5559","0.0013","12.2134","0.0012","12.6643","0.0012","90","","118.834","0.0017","90","","1836.8","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 N2 -","- C28 H18 N2 -","- C112 H72 N8 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0435","0.0396","","","0.1081","0.1113","","","","","","1.093","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300560","13.5537","0.0016","12.2132","0.0015","12.6619","0.0015","90","","118.836","0.002","90","","1836.1","0.4","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 N2 -","- C28 H18 N2 -","- C112 H72 N8 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0428","0.0393","","","0.107","0.1105","","","","","","1.097","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300561","13.5559","0.0013","12.2134","0.0012","12.6643","0.0012","90","","118.834","0.0017","90","","1836.8","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 N2 -","- C28 H18 N2 -","- C112 H72 N8 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0463","0.0429","","","0.1237","0.1265","","","","","","1.115","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300562","8.896","0.002","6.913","0.0019","16.439","0.005","90","","98.29","0.003","90","","1000.4","0.5","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0357","0.0338","","","0.0943","0.0963","","","","","","1.087","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300563","8.884","0.0012","6.9036","0.0009","16.421","0.002","90","","98.241","0.002","90","","996.7","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0362","0.0338","","","0.0966","0.0992","","","","","","1.084","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300564","8.896","0.002","6.913","0.0019","16.439","0.005","90","","98.29","0.003","90","","1000.4","0.5","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0377","0.036","","","0.1059","0.1075","","","","","","1.09","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300565","9.7935","0.0007","19.0055","0.0013","18.2997","0.0013","90","","94.7996","0.0011","90","","3394.2","0.4","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H17 Cu O6 -","- C18 H17 Cu O6 -","- C144 H136 Cu8 O48 -","8","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0328","0.026","","","0.0619","0.065","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","170611","2020-10-21","18:00:00",""
"2300566","9.7936","0.0007","18.9973","0.0012","18.2982","0.0012","90","","94.84","0.001","90","","3392.3","0.4","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H17 Cu O6 -","- C18 H17 Cu O6 -","- C144 H136 Cu8 O48 -","8","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.038","0.0276","","","0.0642","0.0681","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","170611","2020-10-21","18:00:00",""
"2300567","9.7935","0.0007","19.0055","0.0013","18.2997","0.0013","90","","94.7996","0.0011","90","","3394.2","0.4","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H17 Cu O6 -","- C18 H17 Cu O6 -","- C144 H136 Cu8 O48 -","8","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0342","0.0273","","","0.0676","0.0704","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","170611","2020-10-21","18:00:00",""
"2300568","11.3068","0.0012","14.9595","0.0016","16.7252","0.0017","90","","93.05","0.0015","90","","2825","0.5","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C34 H26 Mg N4 O4 -","- C34 H26 Mg N4 O4 -","- C136 H104 Mg4 N16 O16 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0475","0.0399","","","0.103","0.1091","","","","","","1.017","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300569","11.3182","0.0014","14.9745","0.0018","16.744","0.002","90","","93.044","0.002","90","","2833.8","0.6","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C34 H26 Mg N4 O4 -","- C34 H26 Mg N4 O4 -","- C136 H104 Mg4 N16 O16 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0499","0.0403","","","0.1046","0.1112","","","","","","1.034","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300570","11.3068","0.0012","14.9595","0.0016","16.7252","0.0017","90","","93.05","0.0015","90","","2825","0.5","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C34 H26 Mg N4 O4 -","- C34 H26 Mg N4 O4 -","- C136 H104 Mg4 N16 O16 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0483","0.0407","","","0.109","0.1149","","","","","","1.03","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300571","5.9633","0.0001","9.0417","0.0002","18.4007","0.0004","90","","90","","90","","992.14","0.03","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0256","0.0249","","","0.0661","0.0668","","","","","","1.078","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300572","5.9641","0.0002","9.0419","0.0002","18.4027","0.0005","90","","90","","90","","992.4","0.05","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0261","0.0252","","","0.0667","0.0674","","","","","","1.105","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300573","5.9633","0.0001","9.0417","0.0002","18.4007","0.0004","90","","90","","90","","992.14","0.03","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.0262","0.0254","","","0.0674","0.068","","","","","","1.089","","","","has coordinates,has Fobs","170611","2020-10-21","18:00:00",""
"2300574","10.215","0.002","12.322","0.002","17.351","0.003","101.57","0.02","91.25","0.02","112.02","0.02","1972.2","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.02","0.02","","","","0.021","","","","","","1.398","","","","has coordinates","170611","2020-10-21","18:00:00",""
"2300575","10.215","0.002","12.322","0.002","17.351","0.003","101.57","0.02","91.25","0.02","112.02","0.02","1972.2","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","KS5494","Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar","An empirical correction for the influence of low-energy contamination","Journal of Applied Crystallography","2015","48","6","1907","1913","10.1107/S1600576715020440","","","0.71073","MoKα","","0.021","0.021","","","","0.025","","","","","","1.67","","","","has coordinates","170611","2020-10-21","18:00:00",""
"2300576","11.6416","0.0004","11.6416","0.0004","16.4524","0.0009","90","","90","","90","","2229.74","0.16","473","","473","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- Mo4 O23.12 Sr11 -","- Mo4 O23.12 Sr11 -","- Mo16 O92.48 Sr44 -","4","0.25","","López, Carlos A.; Pedregosa, José C.; Fernández-Díaz, María T.; Alonso, José A.","High-temperature dynamic octahedral tilting in the ionic conductor Sr~11~Mo~4~O~23~","Journal of Applied Crystallography","2016","49","1","78","84","10.1107/S160057671502261X","powder diffraction","","1.594","ConstantWavelengthNeutronDiffraction","","","","","","","","","8.5682","3.5825","","","","","","","has coordinates,has Fobs","176657","2020-10-21","18:00:00",""
"2300577","11.6696","0.0004","11.6696","0.0004","16.4869","0.0009","90","","90","","90","","2245.18","0.16","673","","673","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- Mo4 O23.16 Sr11 -","- Mo4 O23.16 Sr11 -","- Mo16 O92.64 Sr44 -","4","0.25","","López, Carlos A.; Pedregosa, José C.; Fernández-Díaz, María T.; Alonso, José A.","High-temperature dynamic octahedral tilting in the ionic conductor Sr~11~Mo~4~O~23~","Journal of Applied Crystallography","2016","49","1","78","84","10.1107/S160057671502261X","powder diffraction","","1.594","ConstantWavelengthNeutronDiffraction","","","","","","","","","7.0763","3.1381","","","","","","","has coordinates,has Fobs","176657","2020-10-21","18:00:00",""
"2300578","11.7075","0.0003","11.7075","0.0003","16.5548","0.0008","90","","90","","90","","2269.09","0.14","873","","873","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- Mo4 O21.84 Sr11 -","- Mo4 O21.84 Sr11 -","- Mo16 O87.36 Sr44 -","4","0.25","","López, Carlos A.; Pedregosa, José C.; Fernández-Díaz, María T.; Alonso, José A.","High-temperature dynamic octahedral tilting in the ionic conductor Sr~11~Mo~4~O~23~","Journal of Applied Crystallography","2016","49","1","78","84","10.1107/S160057671502261X","powder diffraction","","1.594","ConstantWavelengthNeutronDiffraction","","","","","","","","","11.1079","2.9203","","","","","","","has coordinates,has Fobs","176657","2020-10-21","18:00:00",""
"2300579","11.7466","0.0003","11.7466","0.0003","16.6088","0.0008","90","","90","","90","","2291.73","0.14","1073","","1073","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- Mo4 O21.92 Sr11 -","- Mo4 O21.92 Sr11 -","- Mo16 O87.68 Sr44 -","4","0.25","","López, Carlos A.; Pedregosa, José C.; Fernández-Díaz, María T.; Alonso, José A.","High-temperature dynamic octahedral tilting in the ionic conductor Sr~11~Mo~4~O~23~","Journal of Applied Crystallography","2016","49","1","78","84","10.1107/S160057671502261X","powder diffraction","","1.594","ConstantWavelengthNeutronDiffraction","","","","","","","","","10.7211","2.651","","","","","","","has coordinates,has Fobs","176657","2020-10-21","18:00:00",""
"2300580","4.46","","3","","4.46","","90","","95.5","","90","","59.4","","","","","","","","","","","","","2","C 1 m 1","C -2y","8","","V2 D","","- D V2 -","- D V2 -","- D2 V4 -","2","0.5","","Westlake, D.G.; Mueller, M.H.; Knott, H.W.","Structural transitions at low temperature in vanadium deuterides of the Ti-V-H system","Journal of Applied Crystallography","1973","6","","206","216","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300581","3.14","","3.14","","3.14","","90","","90","","90","","30.959","","","","","","","","","","","","","2","I m -3 m","-I 4 2 3","229","","V2 D0.96","","- D0.96 V2 -","- D0.96 V2 -","- D0.96 V2 -","1","0.0104167","","Westlake, D.G.; Mueller, M.H.; Knott, H.W.","Structural transitions at low temperature in vanadium deuterides of the Ti-V-H system","Journal of Applied Crystallography","1973","6","","206","216","","","","","","","","","","","","","","","","","","","","","","has coordinates","172003","2020-10-21","18:00:00",""
"2300582","3.4203","","10.0292","","11.0295","","90","","90","","90","","378.344","","","","","","","","","","","","","4","P m m n :2","-P 2ab 2a","59","","Cd3 (O H)5 (N O3)","","- Cd3 H5 N O8 -","- Cd3 N O8 -","- Cd6 N2 O16 -","2","0.25","","Plevert, J.; Louer, D.; Louer, M.","The Ab Initio Structure Determination of Cd3 (O H)5 N O3 from X-ray Powder Diffraction Data","Journal of Applied Crystallography","1989","22","","470","475","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2300583","8.4794","","8.4794","","8.4794","","90","","90","","90","","609.671","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","","Zn.6 Mn.4 Fe2 O4","","- Fe2 Mn0.4 O4 Zn0.6 -","- Fe2 Mn0.4 O4 Zn0.6 -","- Fe16 Mn3.2 O32 Zn4.8 -","8","0.0416667","","Koenig, U.; Chol, G.","Roentgenbeugungs- und Neutronenbeugungsuntersuchungen an Ferriten der Reihe Mnx Zn1-x Fe2 O4","Journal of Applied Crystallography","1968","1","","124","126","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2300584","8.4975","","8.4975","","8.4975","","90","","90","","90","","613.583","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","","Zn.4 Mn.6 Fe2 O4","","- Fe2 Mn0.6 O4 Zn0.4 -","- Fe2 Mn0.6 O4 Zn0.4 -","- Fe16 Mn4.8 O32 Zn3.2 -","8","0.0416667","","Koenig, U.; Chol, G.","Roentgenbeugungs- und Neutronenbeugungsuntersuchungen an Ferriten der Reihe Mnx Zn1-x Fe2 O4","Journal of Applied Crystallography","1968","1","","124","126","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2300585","8.511","","8.511","","8.511","","90","","90","","90","","616.512","","","","","","","","","","","","","3","F d -3 m :1","F 4d 2 3 -1d","227","","Mn Fe2 O4","","- Fe2 Mn O4 -","- Fe2 Mn O4 -","- Fe16 Mn8 O32 -","8","0.0416667","","Koenig, U.; Chol, G.","Roentgenbeugungs- und Neutronenbeugungsuntersuchungen an Ferriten der Reihe Mnx Zn1-x Fe2 O4","Journal of Applied Crystallography","1968","1","","124","126","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"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",""
"2300587","9.3653","","9.3653","","6.8816","","90","","90","","120","","522.713","","","","","","","","","","","","","2","P 63/m","-P 6c","176","","Ca9.2 (P O4)5.55 F2","","- Ca9.2 O22.2 -","- Ca9.2 O22.2 -","- Ca9.2 O22.2 -","1","0.0833333","","Young, R.A.; Mackie, P.E.; von Dreele, R.B.","Application of the Pattern-Fitting Structure-Refinement Method to X-ray Powder Diffractometer Patterns","Journal of Applied Crystallography","1977","10","","262","269","","","","","","","","","","","","","","","","","","","","","","has coordinates","174336","2020-10-21","18:00:00",""
"2300588","10.6769","0.0005","10.6769","0.0005","24.6539","0.0012","90","","90","","120","","2433.9","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.022","0.019","","","","0.033","","","","","","2.71","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300589","10.6769","0.0005","10.6769","0.0005","24.6539","0.0012","90","","90","","120","","2433.9","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.02","0.016","","","","0.033","","","","","","3.156","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300590","10.6769","0.0005","10.6769","0.0005","24.6539","0.0012","90","","90","","120","","2433.9","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.022","0.018","","","","0.035","","","","","","3.156","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300591","10.6769","0.0005","10.6769","0.0005","24.6539","0.0012","90","","90","","120","","2433.9","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.02","0.017","","","","0.034","","","","","","3.015","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300592","10.6712","0.0005","10.6712","0.0005","24.6546","0.0012","90","","90","","120","","2431.4","0.2","15","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.016","0.014","","","","0.036","","","","","","2.024","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300593","10.6712","0.0005","10.6712","0.0005","24.6546","0.0012","90","","90","","120","","2431.4","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.016","0.013","","","","0.024","","","","","","2.671","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2300594","10.6712","0.0005","10.6712","0.0005","24.6546","0.0012","90","","90","","120","","2431.4","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.018","0.016","","","","0.028","","","","","","3.38","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300595","10.6712","0.0005","10.6712","0.0005","24.6546","0.0012","90","","90","","120","","2431.4","0.2","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.016","0.014","","","","0.024","","","","","","2.988","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300596","10.6434","0.0005","10.6434","0.0005","24.6108","0.0012","90","","90","","120","","2414.4","0.2","15","2","15","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.018","0.016","","","","0.036","","","","","","2.139","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300597","10.6434","0.0005","10.6434","0.0005","24.6108","0.0012","90","","90","","120","","2414.4","0.2","15","2","15","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.017","0.015","","","","0.034","","","","","","2.155","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300598","10.6434","0.0005","10.6434","0.0005","24.6108","0.0012","90","","90","","120","","2414.4","0.2","15","2","15","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.018","0.016","","","","0.035","","","","","","2.408","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300599","10.6434","0.0005","10.6434","0.0005","24.6108","0.0012","90","","90","","120","","2414.4","0.2","15","2","15","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C96 H126 Mg3 N36 -","- C32 H42 Mg0.5001 N12 -","- C96 H126 Mg1.5003 N36 -","3","0.166667","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.018","0.015","","","","0.034","","","","","","2.331","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300600","10.225","0.002","12.336","0.003","17.371","0.004","101.58","0.03","91.21","0.04","111.99","0.04","1979.1","1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.022","0.017","","","","0.03","","","","","","2.003","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300601","10.225","0.002","12.336","0.003","17.371","0.004","101.58","0.03","91.21","0.04","111.99","0.04","1979.1","1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.021","0.015","","","","0.027","","","","","","1.859","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300602","10.225","0.002","12.336","0.003","17.371","0.004","101.58","0.03","91.21","0.04","111.99","0.04","1979.1","1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.023","0.017","","","","0.027","","","","","","2.076","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300603","10.225","0.002","12.336","0.003","17.371","0.004","101.58","0.03","91.21","0.04","111.99","0.04","1979.1","1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.022","0.016","","","","0.026","","","","","","1.998","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300604","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.03","1974.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.017","0.013","","","","0.022","","","","","","1.729","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300605","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.03","1974.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.017","0.012","","","","0.022","","","","","","1.614","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2300606","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.03","1974.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.018","0.014","","","","0.024","","","","","","1.884","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300607","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.03","1974.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.017","0.013","","","","0.022","","","","","","1.772","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300608","10.213","0.002","12.29","0.002","17.335","0.003","101.62","0.03","91.37","0.002","112.09","0.03","1962.9","0.8","15","2","15","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.025","0.018","","","","0.03","","","","","","1.27","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300609","10.213","0.002","12.29","0.002","17.335","0.003","101.62","0.03","91.37","0.002","112.09","0.03","1962.9","0.8","15","2","15","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.025","0.018","","","","0.028","","","","","","1.297","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300610","10.213","0.002","12.29","0.002","17.335","0.003","101.62","0.03","91.37","0.002","112.09","0.03","1962.9","0.8","15","2","15","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar","Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering","Journal of Applied Crystallography","2015","48","5","1485","1497","10.1107/S1600576715014934","","","0.71073","MoKα","","0.025","0.018","","","","0.028","","","","","","1.286","","","","has coordinates,has Fobs","174899","2020-10-21","18:00:00",""
"2300611","3.64195","0.00007","3.64195","0.00007","5.24403","0.00009","90","","90","","90","","69.556","0.002","","","","","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","Ceria stabilized tetragonal zirconia","","","- Ce0.12 O2 Zr0.82 -","- Ce0.18 O2 Zr0.82 -","- Ce0.36 O4 Zr1.64 -","2","0.125","","Lutterotti, L.; Scardi, P.","Simultaneous Structure and Size-Strain Refinement by the Rietveld Method","Journal of Applied Crystallography","1990","23","","246","252","10.1107/S0021889890002382","","","","","","0.0654","","","","","","","","","","","","","","","has coordinates","178020","2020-10-21","18:00:00",""
"2300612","3.5961","0.0002","3.5961","0.0002","5.177","0.0004","90","","90","","90","","66.949","0.007","","","","","","","","","","","","2","P 42/n m c :1","P 4n 2n -1n","137","tetragonal zirconia","","","- O2 Zr -","- O2 Zr -","- O4 Zr2 -","2","0.125","","Lutterotti, L.; Scardi, P.","Simultaneous Structure and Size-Strain Refinement by the Rietveld Method","Journal of Applied Crystallography","1990","23","","246","252","10.1107/S0021889890002382","","","","","","0.077","","","","","","","","","","","","","","","has coordinates","178049","2020-10-21","18:00:00",""
"2300613","10.1252","0.0014","10.1252","0.0014","8.8687","0.0018","90","","90","","120","","787.4","0.2","296","2","296","2","","","","","","","","4","R 3 m :H","R 3 -2""","160","","","","- B6 Br K3 O10 -","- B6 Br K3 O10 -","- B18 Br3 K9 O30 -","3","0.166667","","Xia, Mingjun; Xu, Bo; Liu, Lijuan; Wang, Xiaoyang; Li, Rukang; Chen, Chuangtian","Thermo-physical properties of nonlinear optical crystal K~3~B~6~O~10~Br","Journal of Applied Crystallography","2016","49","2","539","543","10.1107/S1600576716001126","","","0.71073","MoKα","","0.0194","0.0194","","","0.0449","0.0449","","","","","","1.184","","","","has coordinates,has Fobs","181477","2020-10-21","18:00:00",""
"2300614","8.392","0.001","8.392","0.001","5.561","0.001","90","","90","","90","","391.64","0.1","300","","300","","","","","","","","","4","P -4 21 m","P -4 2ab","113","","","","- Ba2 Co Ge2 O7 -","- Ba2 Co Ge2 O7 -","- Ba4 Co2 Ge4 O14 -","2","0.25","","Sazonov, Andrew; Meven, Martin; Roth, Georg; Georgii, Robert; Kézsmárki, István; Kocsis, Vilmos; Tokunaga, Yusuke; Taguchi, Yasujiro; Tokura, Yoshinori; Hutanu, Vladimir","Origin of forbidden reflections in multiferroic Ba~2~CoGe~2~O~7~ by neutron diffraction: symmetry lowering or Renninger effect?","Journal of Applied Crystallography","2016","49","2","556","560","10.1107/S1600576716002405","","neutron","0.793","Neutron","","0.0164","0.0164","","","0.042","0.042","","","","1.68","1.68","1.68","","","","has coordinates,has Fobs","181478","2020-10-21","18:00:00",""
"2300615","8.391","0.0004","8.391","0.0004","8.391","0.0004","90","","90","","90","","590.8","0.05","300","","300","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Fe2O4Zn1","","- Fe2 O4 Zn -","- Fe1.999 O3.99976 Zn1.001 -","- Fe15.992 O31.9981 Zn8.008 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","2.52268","ConstantWavelengthNeutronDiffraction","","","","","","","","","0.9945","","","","","","","","has coordinates,has Fobs","181827","2020-10-21","18:00:00",""
"2300616","8.3582","0.0017","8.3582","0.0017","8.3582","0.0017","90","","90","","90","","583.9","0.2","300","","300","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe3 O4 -","- Fe2.99976 O3.99976 -","- Fe23.9981 O31.9981 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","4.7803","","","","","","","","has coordinates,has Fobs","181828","2020-10-21","18:00:00",""
"2300617","8.3364","0.0015","8.3364","0.0015","8.3364","0.0015","90","","90","","90","","579.34","0.18","300","","300","","","","","","","","","2","P 43 3 2","P 4acd 2ab 3","212","","","","- Fe2 O3 -","- Fe2.116 O3.19203 -","- Fe21.16 O31.9203 -","10","0.416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","7.8001","","","","","","","","has coordinates","181828","2020-10-21","18:00:00",""
"2300618","8.3711","0.0004","8.3711","0.0004","8.3711","0.0004","90","","90","","90","","586.61","0.05","300","","300","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Fe2MnO4","","- Fe2 Mn O4 -","- Fe2.00001 Mn0.99999 O3.99976 -","- Fe16.0001 Mn7.99992 O31.9981 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","2.4194","","","","","","","","has coordinates,has Fobs","181829","2020-10-21","18:00:00",""
"2300619","4.5622","0.0003","4.5622","0.0003","4.5622","0.0003","90","","90","","90","","94.956","0.011","293","2","293","2","","","","","","","","2","P 21 3","P 2ac 2ab 3","198","","","","- Mn Si -","- Mn Si -","- Mn4 Si4 -","4","0.333333","","Dyadkin, Vadim; Wright, Jon; Pattison, Philip; Chernyshov, Dmitry","Probing structural chirality with high-energy synchrotron radiation","Journal of Applied Crystallography","2016","49","3","918","922","10.1107/S1600576716006282","","","0.68894","synchrotron","","0.0355","0.0355","","","0.0743","0.0743","","","","","","1.336","","","","has coordinates,has Fobs","183647","2020-10-21","18:00:00",""
"2300620","4.5662","0.0001","4.5662","0.0001","4.5662","0.0001","90","","90","","90","","95.206","0.004","293","2","293","2","","","","","","","","2","P 21 3","P 2ac 2ab 3","198","","","","- Mn Si -","- Mn Si -","- Mn4 Si4 -","4","0.333333","","Dyadkin, Vadim; Wright, Jon; Pattison, Philip; Chernyshov, Dmitry","Probing structural chirality with high-energy synchrotron radiation","Journal of Applied Crystallography","2016","49","3","918","922","10.1107/S1600576716006282","","","0.158","","","0.0151","0.0146","","","0.0369","0.0374","","","","","","1.08","","","","has coordinates,has Fobs","183647","2020-10-21","18:00:00",""
"2300621","4.4732","0.0005","4.4732","0.0005","4.4732","0.0005","90","0.01","90","0.01","90","0.01","89.507","0.017","120","1","120","5","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Co0.3 Fe0.7 Si -","- Co0.3 Fe0.6999 Si -","- Co1.2 Fe2.7996 Si4 -","4","0.333333","","Dyadkin, Vadim; Wright, Jon; Pattison, Philip; Chernyshov, Dmitry","Probing structural chirality with high-energy synchrotron radiation","Journal of Applied Crystallography","2016","49","3","918","922","10.1107/S1600576716006282","","","0.19","","","0.024","0.0236","","","0.0614","0.0617","","","","","","1.055","","","","has coordinates,has Fobs","183647","2020-10-21","18:00:00",""
"2300622","8.6068","","5.6226","","4.3728","","90","","90","","90","","211.611","","293","","293","","","","","","","","","3","P m m a","-P 2a 2a","51","","","","- Mn1.52 Ni2 Sn0.48 -","- Mn1.52 Ni2 Sn0.48 -","- Mn6.08 Ni8 Sn1.92 -","4","0.5","","Lin, Chunqing; Yan, Haile; Zhang, Yudong; Esling, Claude; Zhao, Xiang; Zuo, Liang","Crystal structure of modulated martensite and crystallographic correlations between martensite variants of Ni~50~Mn~38~Sn~12~ alloy","Journal of Applied Crystallography","2016","49","4","1276","1283","10.1107/S1600576716010372","powder diffraction","","1.5418","RigakuSmartLab","","0.0735","","","","","","","","3.59","","","","","","","has coordinates,has Fobs","208743","2020-10-21","18:00:00",""
"2300623","7.9986","0.0005","8.2984","0.0008","13.55","0.0009","90","","90","","90","","899.39","0.12","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 Br N -","- C6 H16 Br N -","- C24 H64 Br4 N4 -","4","1","EI5011","Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Hussain, Abid; Kumar, Binay","Growth and structural and physical properties of diisopropylammonium bromide molecular single crystals","Journal of Applied Crystallography","2016","49","6","2053","2062","10.1107/S1600576716014552","","","0.71073","MoKα","","0.0796","0.0512","","","0.0943","0.1057","","","","","","1.129","","","","has coordinates,has Fobs","188959","2020-10-21","18:00:00",""
"2300624","11.6771","0.0002","29.1114","0.0004","9.36146","0.00016","90","","109.21","0.002","90","","3005.11","0.09","293","","293","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C32 H39 Cl N2 O6 -","- C32 H39 Cl N2 O6 -","- C128 H156 Cl4 N8 O24 -","4","1","KC5042","Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan","<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing","Journal of Applied Crystallography","2016","49","6","2172","2183","10.1107/S1600576716016058","powder diffraction","x-ray","1.5418","CuKα","","0.0572","0.0572","","0.0686","0.0686","","","","2.99","","","","","","","has coordinates,has Fobs","194474","2020-10-21","18:00:00",""
"2300625","15.64921","0.00016","19.57407","0.00017","9.67099","0.00009","90","","102.129","0.001","90","","2896.28","0.05","190","","190","","","","101","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H36 Cl N O5 -","- C32 H36 Cl N O5 -","- C128 H144 Cl4 N4 O20 -","4","1","KC5042","Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan","<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing","Journal of Applied Crystallography","2016","49","6","2172","2183","10.1107/S1600576716016058","","","1.54184","CuKα","","0.0512","0.0474","","0.1329","0.1268","0.1329","","","","","","0.9763","","","","has coordinates,has Fobs","188929","2020-10-21","18:00:00",""
"2300626","14.912","0.003","9.4993","0.0016","19.407","0.003","90","","112.594","0.0011","90","","2538.1","0.8","150","","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C28 H36 Cl N O4 -","- C28 H36 Cl N O4 -","- C112 H144 Cl4 N4 O16 -","4","1","KC5042","Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan","<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing","Journal of Applied Crystallography","2016","49","6","2172","2183","10.1107/S1600576716016058","","","1.5418","CuKα","","0.1163","0.0618","","0.1785","0.1561","0.1785","","","","","","0.9999","","","","has coordinates,has Fobs","188929","2020-10-21","18:00:00",""
"2300627","14.2061","0.0004","12.6581","0.0003","17.5097","0.0004","90","","113.36","0.003","90","","2890.55","0.14","190","","190","","","","101","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H36 N2 O7 S -","- C32 H36 N2 O7 S -","- C128 H144 N8 O28 S4 -","4","1","KC5042","Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan","<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing","Journal of Applied Crystallography","2016","49","6","2172","2183","10.1107/S1600576716016058","","","1.54184","CuKα","","0.0555","0.041","","0.1125","0.0982","0.1125","","","","","","0.9347","","","","has coordinates,has disorder,has Fobs","188929","2020-10-21","18:00:00",""
"2300628","13.2637","0.0002","12.7583","0.0002","17.5667","0.0004","90","","107.448","0.002","90","","2835.9","0.09","190","","190","","","","101","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H36 N2 O7 S -","- C32 H36 N2 O7 S -","- C128 H144 N8 O28 S4 -","4","1","KC5042","Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan","<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing","Journal of Applied Crystallography","2016","49","6","2172","2183","10.1107/S1600576716016058","","","1.54184","CuKα","","0.0542","0.0528","","0.1347","0.1317","0.1347","","","","","","0.918","","","","has coordinates,has Fobs","188929","2020-10-21","18:00:00",""
"2300629","6.1352","0.0004","6.1352","0.0004","18.1726","0.0012","90","","90","","90","","684.03","0.08","300","2","300","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C2 H10 N2 O4 Se -","- C2 H10 N2 O4 Se -","- C8 H40 N8 O16 Se4 -","4","0.5","TO5159","Martin, Alexander T.; Nichols, Shane M.; Li, Sichao; Tan, Melissa; Kahr, Bart","Double cone of eigendirections in optically active ethylenediammonium selenate crystals","Journal of Applied Crystallography","2017","50","4","1117","1124","10.1107/S1600576717007865","","","0.71073","MoKα","","0.0243","0.0208","","","0.0549","0.0557","","","","","","1.202","","","","has coordinates,has Fobs","199600","2020-10-21","18:00:00",""
"2300630","3.8108","0.0003","3.8108","","6.141","0.0005","90","","90","","120","","77.233","0.009","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","Tin selenide","","- Se2 Sn -","- Se2 Sn -","- Se2 Sn -","1","0.0833333","","Palosz, B.; Salje, E.","Lattice parameters and spontaneous strain in A X2 polytypes: Cd I2, Pb I2, Sn, S2 and SnSe2","Journal of Applied Crystallography","1989","22","","622","623","10.1107/S0021889889006916","","","","","","","","","","","","","","","","","","","","","has coordinates","287953","2023-12-03","18:10:14",""
"2300631","7.1374","0.0007","4.4172","0.0005","6.7029","0.0008","90","","90","","90","","211.32","0.04","100","0.1","100","0.1","","","","","","","","3","P n m a","-P 2ac 2n","62","","Lithium borohydride","","- B H4 Li -","- B H4 Li -","- B4 H16 Li4 -","4","0.5","GJ5200","Solar, Michael; Trapp, Nils","μCHILL: a lightweight, modular system for handling crystalline samples at low temperatures under inert conditions","Journal of Applied Crystallography","2018","51","2","","","10.1107/S1600576718003291","","","1.54184","CuKα","","0.0581","0.056","","","0.1358","0.1381","","","","","","1.155","","","","has coordinates,has Fobs","207125","2020-10-21","18:00:00",""
"2300632","7.1431","0.0006","4.4159","0.0004","6.7027","0.0006","90","","90","","90","","211.42","0.03","100","0.1","100","0.1","","","","","","","","3","P n m a","-P 2ac 2n","62","","Lithium borohydride","","- B H4 Li -","- B H4 Li -","- B4 H16 Li4 -","4","0.5","","Solar, Michael; Trapp, Nils","μCHILL: a lightweight, modular system for handling crystalline samples at low temperatures under inert conditions","Journal of Applied Crystallography","2018","51","2","","","10.1107/S1600576718003291","","","1.54184","CuKα","","0.0552","0.0521","","","0.1274","0.1292","","","","","","1.133","","","","has coordinates,has Fobs","207125","2020-10-21","18:00:00",""
"2300633","6.8","0.01","6.8","0.01","4.75","0.04","90","","90","","120","","190.2","1.6","293","","293","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","","","- Fe4 Mn Si3 -","- Fe4.1 Mn0.9 Si3 -","- Fe8.2 Mn1.8 Si6 -","2","0.0833333","PD5100","Grzechnik, Andrzej; Meven, Martin; Friese, Karen","Single-crystal neutron diffraction in diamond anvil cells with hot neutrons","Journal of Applied Crystallography","2018","51","2","351","356","10.1107/S1600576718000997","","","1.17","X-ray","","0.1095","0.0783","","","0.0612","0.0648","","","","","","3.15","","","","has coordinates,has Fobs","207638","2020-10-21","18:00:00",""
"2300634","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.1905","0.1523","","","0.3344","0.3676","","","","","","1.255","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300635","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2098","0.1887","","","0.4585","0.4706","","","","","","1.236","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300636","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.1934","0.1697","","","0.3763","0.3927","","","","","","1.192","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300637","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2131","0.1951","","","0.4368","0.4468","","","","","","1.222","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300638","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2676","0.223","","","0.4826","0.5322","","","","","","1.409","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300639","4.956","0.001","5.202","0.001","12.04","0.002","90","","97.87","0.03","90","","307.48","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- F Fe O3 Se -","- F Fe O3 Se -","- F4 Fe4 O12 Se4 -","4","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.1655","0.1439","","","0.3737","0.3859","","","","","","1.181","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300640","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O24 Si12 -","- O24 Si12 -","- O192 Si96 -","8","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.24","0.1953","","","0.4677","0.5078","","","","","","1.132","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300641","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O24 Si12 -","- O24 Si12 -","- O192 Si96 -","8","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2321","0.1965","","","0.4812","0.5085","","","","","","1.131","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300642","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2515","0.2327","","","0.5421","0.5571","","","","","","1.177","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300643","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O24 Si12 -","- O24 Si12 -","- O192 Si96 -","8","1","","Wang, Yunchen; Yang, Taimin; Xu, Hongyi; Zou, Xiaodong; Wan, Wei","On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds","Journal of Applied Crystallography","2018","51","4","","","10.1107/S1600576718007604","","","0.0251","","","0.2867","0.2648","","","0.6059","0.6226","","","","","","1.121","","","","has coordinates,has Fobs","208877","2020-10-21","18:00:00",""
"2300644","18.11","0.004","20.53","0.004","7.528","0.0015","90","","90","","90","","2798.9","1","293","2","293","2","","","","","","","","2","C m c m","-C 2c 2","63","Mordenite","Mordenite","","- O96 Si48 -","- O96 Si48 -","- O96 Si48 -","1","0.0625","","Cichocka, Magdalena Ola; Ångström, Jonas; Wang, Bin; Zou, Xiaodong; Smeets, Stef","High-throughput continuous rotation electron diffraction data acquisition <i>via</i> software automation","Journal of Applied Crystallography","2018","51","6","","","10.1107/S1600576718015145","","electron","0.0251","","","0.3007","0.2841","","","0.5628","0.5753","","","","","","1.647","","","","has coordinates,has Fobs","212145","2020-10-21","18:00:00",""
"2300645","18.11","0.004","20.53","0.004","7.528","0.0016","90","","90","","90","","2798.9","1","293","2","293","2","","","","","","","","2","C m c m","-C 2c 2","63","Mordenite","Mordenite","","- O96 Si48 -","- O96 Si48 -","- O96 Si48 -","1","0.0625","","Cichocka, Magdalena Ola; Ångström, Jonas; Wang, Bin; Zou, Xiaodong; Smeets, Stef","High-throughput continuous rotation electron diffraction data acquisition <i>via</i> software automation","Journal of Applied Crystallography","2018","51","6","","","10.1107/S1600576718015145","","electron","0.0251","","","0.1769","0.1602","","","0.4332","0.448","","","","","","1.61","","","","has coordinates,has Fobs","212145","2020-10-21","18:00:00",""
"2300646","6.4213","0.0002","6.3622","0.0002","17.1606","0.0006","90","","99.355","0.003","90","","691.75","0.04","292.36","","292.36","","","","","","","","","3","P 1 21 1","P 2yb","4","Vitamin C","L-ascorbic acid","","- C6 H8 O6 -","- C6 H8 O6 -","- C24 H32 O24 -","4","2","","McMonagle, Charles James; Probert, Michael Richard","Reducing the background of ultra-low-temperature X-ray diffraction data through new methods and advanced materials","Journal of Applied Crystallography","2019","52","2","445","450","10.1107/S1600576719003078","","x-ray","0.71073","MoKα","","0.0679","0.0413","","","0.0779","0.0883","","","","","","0.995","","","","has coordinates,has Fobs","214447","2020-10-21","18:00:00",""
"2300647","6.4196","0.0002","6.3619","0.0003","17.1568","0.0006","90","","99.356","0.003","90","","691.38","0.05","292.36","","292.36","","","","","","","","","3","P 1 21 1","P 2yb","4","Vitamin C","L-ascorbic acid","","- C6 H8 O6 -","- C6 H8 O6 -","- C24 H32 O24 -","4","2","","McMonagle, Charles James; Probert, Michael Richard","Reducing the background of ultra-low-temperature X-ray diffraction data through new methods and advanced materials","Journal of Applied Crystallography","2019","52","2","445","450","10.1107/S1600576719003078","","x-ray","0.71073","MoKα","","0.0883","0.0436","","","0.0714","0.0828","","","","","","0.96","","","","has coordinates,has Fobs","214447","2020-10-21","18:00:00",""
"2300648","6.4259","0.0012","6.3637","0.0012","17.168","0.004","90","","99.368","0.015","90","","692.7","0.2","292","2","292.36","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C6 H8 O6 -","- C6 H8 O6 -","- C24 H32 O24 -","4","2","","McMonagle, Charles James; Probert, Michael Richard","Reducing the background of ultra-low-temperature X-ray diffraction data through new methods and advanced materials","Journal of Applied Crystallography","2019","52","2","445","450","10.1107/S1600576719003078","","x-ray","0.71073","MoKα","","0.0953","0.0623","","","0.1491","0.1692","","","","","","1.031","","","","has coordinates,has Fobs","214447","2020-10-21","18:00:00",""
"2300649","7.509","0.0001","14.1395","0.0001","19.2362","0.0002","90","","90","","90","","2042.37","0.04","293","2","293","2","","","","","","","","5","I m m m","-I 2 2","71","","","","- Al6.24 K1.03 Mg2.18 O88.58 Si29.76 -","- Al6.24 K1.0288 Mg2 O88.944 Si29.76 -","- Al6.24 K1.0288 Mg2 O88.944 Si29.76 -","1","0.0625","KC5102","Giacobbe, Carlotta; Wright, Jonathan; Dejoie, Catherine; Tafforeau, Paul; Berruyer, Camille; Vigliaturo, Ruggero; Gieré, Reto; Gualtieri, Alessandro F.","Depicting the crystal structure of fibrous ferrierite from British Columbia using a combined synchrotron techniques approach","Journal of Applied Crystallography","2019","52","6","","","10.1107/S1600576719013980","","","0.20645","synchrotron","","0.0833","0.0712","","","0.1982","0.2074","","","","","","1.047","","","","has coordinates,has Fobs","227866","2020-10-21","18:00:00",""
"2300650","8.084","0.0006","5.9051","0.0004","8.5731","0.0013","90","","123.484","0.005","90","","341.33","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17799","","0.56","","","","","","","has coordinates","246043","2020-10-21","18:00:00",""
"2300651","7.3886","0.0014","5.6145","0.0009","8.2776","0.0026","90","","125.706","0.012","90","","278.83","0.12","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.16602","","0.5","","","","","","","has coordinates","246044","2020-10-21","18:00:00",""
"2300652","7.4494","0.0013","5.6208","0.0008","8.2917","0.0026","90","","125.494","0.011","90","","282.67","0.12","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.14248","","0.5","","","","","","","has coordinates","246045","2020-10-21","18:00:00",""
"2300653","7.6472","0.0008","5.684","0.0005","8.389","0.0017","90","","125.028","0.007","90","","298.6","0.08","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.1371","","0.6","","","","","","","has coordinates","246046","2020-10-21","18:00:00",""
"2300654","7.8031","0.0007","5.7597","0.0004","8.4596","0.0015","90","","124.507","0.006","90","","313.31","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.13049","","0.56","","","","","","","has coordinates","246047","2020-10-21","18:00:00",""
"2300655","7.5578","0.0009","5.6554","0.0006","8.3443","0.0019","90","","125.212","0.008","90","","291.4","0.09","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17122","","0.56","","","","","","","has coordinates","246048","2020-10-21","18:00:00",""
"2300656","8.2592","0.0005","5.98351","0.00032","8.6755","0.0011","90","","122.651","0.004","90","","360.98","0.06","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.18978","","0.41","","","","","","","has coordinates","246049","2020-10-21","18:00:00",""
"2300657","7.7152","0.0008","5.7097","0.0005","8.4166","0.0014","90","","124.816","0.007","90","","304.39","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.18667","","0.48","","","","","","","has coordinates","246050","2020-10-21","18:00:00",""
"2300658","7.9917","0.0008","5.8564","0.0005","8.5502","0.0019","90","","123.777","0.007","90","","332.63","0.09","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17068","","0.49","","","","","","","has coordinates","246051","2020-10-21","18:00:00",""
"2300659","7.8713","0.0007","5.788","0.0004","8.4908","0.0015","90","","124.076","0.006","90","","320.41","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.16297","","0.55","","","","","","","has coordinates","246052","2020-10-21","18:00:00",""
"2300660","9.5277","0.0008","11.1555","0.0011","11.7848","0.001","90","","90","","90","","1252.56","0.19","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C15 H15 N O -","- C15 H15 N O -","- C60 H60 N4 O4 -","4","1","EI5022","Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Rao, Devarapalli Chenna; Gopalaiah, Kovuru; Kumar, Binay","An insight into the synthesis, crystal structure, geometrical modelling of crystal morphology, Hirshfeld surface analysis and characterization ofN-(4-methylbenzyl)benzamide single crystals","Journal of Applied Crystallography","2017","50","5","1498","","10.1107/S1600576717012316","","","0.71073","MoKα","","0.1902","0.0633","","","0.0763","0.1079","","","","","","0.972","","","","has coordinates","246053","2020-10-21","18:00:00",""
"2300661","4.5251","0.0004","13.7555","0.001","23.9096","0.0016","90","","90","","90","","1488.3","0.2","298","","298","","","","","","","","","2","P b c a","-P 2ac 2ab","61","","Iron carbide","","- C6 Fe14 -","- C6.00009 Fe14 -","- C48.0007 Fe112 -","8","1","GJ5230","Gromilov, Sergey; Chepurov, Anatoly; Sonin, Valeri; Zhimulev, Egor; Sukhikh, Aleksandr; Chepurov, Aleksei; Shcheglov, Dmitry","Formation of two crystal modifications of Fe7C3−x at 5.5 GPa","Journal of Applied Crystallography","2019","52","6","1378","","10.1107/S1600576719013347","","x-ray","0.71073","MoKα","","0.1256","0.0591","","","0.1778","0.2259","","","","","","1.0988","","","","has coordinates,has disorder","246054","2020-10-21","18:00:00",""
"2300662","11.9698","0.0006","4.524","0.0002","13.7658","0.0006","90","","90","","90","","745.44","0.06","298","","298","","","","","","","","","2","P b c a","-P 2ac 2ab","61","iron carbide","iron carbide","","- C6 Fe14 -","- C6 Fe14 -","- C24 Fe56 -","4","0.5","GJ5230","Gromilov, Sergey; Chepurov, Anatoly; Sonin, Valeri; Zhimulev, Egor; Sukhikh, Aleksandr; Chepurov, Aleksei; Shcheglov, Dmitry","Formation of two crystal modifications of Fe7C3−x at 5.5 GPa","Journal of Applied Crystallography","2019","52","6","1378","","10.1107/S1600576719013347","","","0.71073","MoKα","","0.0278","0.0245","","","0.0642","0.0663","","","","","","1.093","","","","has coordinates","246054","2020-10-21","18:00:00",""
"2300663","6.7705","0.0006","6.7705","0.0006","4.7044","0.0002","90","","90","","120","","186.76","0.02","293","","293","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","","","- Fe4 Mn Si3 -","- Fe4 Mn Si3 -","- Fe8 Mn2 Si6 -","2","0.0833333","","Grzechnik, Andrzej; Meven, Martin; Paulmann, Carsten; Friese, Karen","Combined X-ray and neutron single-crystal diffraction in diamond anvil cells","Journal of Applied Crystallography","2020","53","1","9","14","10.1107/S1600576719014201","","neutron","1.17","neutron","","0.1466","0.0944","","","0.0692","0.0718","","","","7.54","7.54","3.7","","","","has coordinates,has Fobs","247891","2020-10-21","18:00:00",""
"2300664","6.7705","0.0006","6.7705","0.0006","4.7044","0.0002","90","","90","","120","","186.76","0.02","293","","293","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","","","- Fe4 Mn Si3 -","- Fe4 Mn Si3 -","- Fe8 Mn2 Si6 -","2","0.0833333","","Grzechnik, Andrzej; Meven, Martin; Paulmann, Carsten; Friese, Karen","Combined X-ray and neutron single-crystal diffraction in diamond anvil cells","Journal of Applied Crystallography","2020","53","1","9","14","10.1107/S1600576719014201","","x-ray","0.494","synchrotron","","0.0622","0.0619","","","0.0758","0.0758","","","","0","0","6.02","","","","has coordinates,has Fobs","247891","2020-10-21","18:00:00",""
"2300665","5.1505","0.0001","5.1505","0.0001","13.8742","0.0005","90","","90","","120","","318.741","0.014","293","","293","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","","Weigel, Tina; Funke, Claudia; Zschornak, Matthias; Behm, Thomas; Stöcker, Hartmut; Leisegang, Tilmann; Meyer, Dirk C.","X-ray diffraction using focused-ion-beam-prepared single crystals","Journal of Applied Crystallography","2020","53","3","614","","10.1107/S1600576720003143","","x-ray","0.71076","MoKα","","0.0182","0.0163","","","0.0204","0.0207","","","","1.62","1.62","1.54","","","","has coordinates","253565","2020-10-21","18:00:00",""
"2300666","5.1513","0.0001","5.1513","0.0001","13.8687","0.0006","90","","90","","120","","318.713","0.016","293","","293","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","","Weigel, Tina; Funke, Claudia; Zschornak, Matthias; Behm, Thomas; Stöcker, Hartmut; Leisegang, Tilmann; Meyer, Dirk C.","X-ray diffraction using focused-ion-beam-prepared single crystals","Journal of Applied Crystallography","2020","53","3","614","","10.1107/S1600576720003143","","x-ray","0.71076","MoKα","","0.0294","0.0287","","","0.0382","0.0383","","","","3.18","3.18","3.09","","","","has coordinates","253565","2020-10-21","18:00:00",""
"2300667","5.1516","0.0001","5.1516","0.0001","13.869","0.0006","90","","90","","120","","318.757","0.016","293","","293","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","","Weigel, Tina; Funke, Claudia; Zschornak, Matthias; Behm, Thomas; Stöcker, Hartmut; Leisegang, Tilmann; Meyer, Dirk C.","X-ray diffraction using focused-ion-beam-prepared single crystals","Journal of Applied Crystallography","2020","53","3","614","","10.1107/S1600576720003143","","x-ray","0.71076","MoKα","","0.0163","0.0152","","","0.0207","0.0209","","","","1.69","1.69","1.65","","","","has coordinates","253565","2020-10-21","18:00:00",""
"2300668","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O24 Si12 -","- O24 Si12 -","- O192 Si96 -","8","1","","Roslova, Maria; Smeets, Stef; Wang, Bin; Thersleff, Thomas; Xu, Hongyi; Zou, Xiaodong","<i>InsteaDMatic</i>: towards cross-platform automated continuous rotation electron diffraction","Journal of Applied Crystallography","2020","53","5","1217","1224","10.1107/S1600576720009590","","","0.019","300kVelectrons","","0.2612","0.1992","","","0.5092","0.5465","","","","","","1.583","","","","has coordinates,has Fobs","258187","2020-10-21","18:00:00",""
"2300669","20.022","0.004","19.899","0.004","13.383","0.003","90","","90","","90","","5332","1.9","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- O24 Si12 -","- O24 Si12 -","- O192 Si96 -","8","1","","Roslova, Maria; Smeets, Stef; Wang, Bin; Thersleff, Thomas; Xu, Hongyi; Zou, Xiaodong","<i>InsteaDMatic</i>: towards cross-platform automated continuous rotation electron diffraction","Journal of Applied Crystallography","2020","53","5","1217","1224","10.1107/S1600576720009590","","","0.019","300kVelectrons","","0.1997","0.1758","","","0.4746","0.4914","","","","","","1.609","","","","has coordinates,has Fobs","258187","2020-10-21","18:00:00",""
"2300670","26.7958","0.0018","7.1586","0.0005","14.1598","0.0011","90","","90","","90","","2716.1","0.3","20","2","","","","","","","","","","2","C m c e","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","","Krause, Lennard; Tolborg, Kasper; Grønbech, Thomas Bjørn Egede; Sugimoto, Kunihisa; Iversen, Bo Brummerstedt; Overgaard, Jacob","Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector","Journal of Applied Crystallography","2020","53","3","635","","10.1107/S1600576720003775","","","","","","0.038","0.038","","","","0.025","","","","","","1.029","","","","has coordinates,has Fobs","256219","2020-10-21","18:00:00",""
"2300671","10.6656","0.0003","12.4599","0.0004","14.7567","0.0005","98.635","0.003","101.65","0.003","97.962","0.003","1869.79","0.11","150.2","0.2","150.2","0.2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H29 Cl Cu N6 O14 -","- C40 H29 Cl Cu N6 O14 -","- C80 H58 Cl2 Cu2 N12 O28 -","2","1","","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","On the Hirshfeld surface for copper(II) atoms in different coordination environments","Journal of Applied Crystallography","2020","53","5","1321","1333","10.1107/S1600576720011413","","","0.71073","MoKα","","0.0781","0.062","","","0.1378","0.1462","","","","","","1.05","","","","has coordinates,has Fobs","258186","2020-10-21","18:00:00",""
"2300672","7.0195","0.0001","7.0195","0.0001","7.0195","0.0001","90","","90","","90","","345.874","0.009","297","","293","2","","","","","","","","3","I -4 3 m","I -4 2 3","217","","","","- C6 D12 N4 -","- C6 D12 N4 -","- C12 D24 N8 -","2","0.0416667","","McMonagle, Charles J.; Allan, David R.; Warren, Mark R.; Kamenev, Konstantin V.; Turner, Gemma F.; Moggach, Stephen A.","High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar","Journal of Applied Crystallography","2020","53","6","1519","1523","10.1107/S1600576720013710","","","0.71073","MoKα","","0.0311","0.0307","","","0.0922","0.0925","","","","","","1.325","","","","has coordinates,has Fobs","259638","2020-12-07","01:49:49",""
"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","264616","2021-04-28","05:22:37",""
"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","264618","2021-04-28","05:23:58",""
"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","264619","2021-04-28","05:24:29",""
"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",""
"2300689","10.9995","0.001","10.9995","0.001","12.698","0.001","90","","90","","120","","1330.5","0.2","298","","298","","","","","","","","","3","P 63","P 6c","173","","","","- Al63.643 Cr10 Cu18.381 -","- Al63.6433 Cr10 Cu18.3807 -","- Al63.6433 Cr10 Cu18.3807 -","1","0.166667","","Samuha, Shmuel; Tamari, Rimon; Grushko, Benjamin; Meshi, Louisa","Structure solution of the Al~69.2~Cu~20~Cr~10.8~ {πhi} phase","Journal of Applied Crystallography","2022","55","1","74","79","10.1107/S1600576721011961","powder diffraction","","","X-rayCuKα","","","","","","","","","6.6258","","","","","","","","has coordinates,has Fobs","272818","2022-02-06","04:37:38",""
"2300690","200","","3.675","","100","","90","","90","","90","","73500","","295","","295","","","","","","","","","4","P 1","P 1","1","nanocrystalline calcium silicate hydrate","","","- Ca2.86 H7.67 O10.92 Si2.2 -","- Ca2.86 O10.92 Si2.2 -","- Ca22.88 O87.36 Si17.6 -","8","8","","Mesecke, Karsten; Warr, Laurence N.; Malorny, Winfried","Structure modeling and quantitative X-ray diffraction of C-(A)-S-H","Journal of Applied Crystallography","2022","55","1","","","10.1107/S1600576721012668","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","272218","2022-01-25","02:53:46",""
"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",""
"2300692","27.6254","0.0009","12.7853","0.0004","23.5496","0.0008","90","","98.4791","0.0011","90","","8226.8","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C42 H93 F21 N18 O32 Pr4 -","- C42 H93 F21 N18 O32 Pr4 -","- C168 H372 F84 N72 O128 Pr16 -","4","0.5","XX5001","Tsymbarenko, Dmitry; Grebenyuk, Dimitry; Burlakova, Maria; Zobel, Mirijam","Quick and robust PDF data acquisition using a laboratory single-crystal X-ray diffractometer for study of polynuclear lanthanide complexes in solid form and in solution","Journal of Applied Crystallography","2022","55","4","890","900","10.1107/S1600576722005878","","","0.71073","MoKα","","0.0564","0.0502","","","0.1315","0.1376","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","277708","2022-09-07","10:02:50",""
"2300693","5.53","0.0004","11.9606","0.0015","5.535","0.0006","90","","104.508","0.003","90","","354.42","0.06","2","0.3","2","0.3","","","","","","","synthesized by authors, see text","3","C 1 2/m 1","-C 2y","12","","","","- C4 Co Sc3 -","- C4 Co Sc3 -","- C16 Co4 Sc12 -","4","0.5","IU5026","Fischer, Andreas; Langmann, Jan; Vöst, Marcel; Eickerling, Georg; Scherer, Wolfgang","HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale","Journal of Applied Crystallography","2022","55","5","","","10.1107/S160057672200766X","","","0.56089","AgKα","","0.0583","0.0583","","","0.1427","0.1427","","","","2.26","2.26","2.26","","","","has coordinates,has Fobs","278264","2022-09-29","02:07:29",""
"2300694","5.5124","0.0004","11.9341","0.0014","5.5167","0.0006","90","","104.413","0.003","90","","351.5","0.06","6.7","0.1","6.7","0.1","","","","","","","synthesized by authors, see text","3","C 1 2/m 1","-C 2y","12","","","","- C4 Co Sc3 -","- C4 Co Sc3 -","- C16 Co4 Sc12 -","4","0.5","IU5026","Fischer, Andreas; Langmann, Jan; Vöst, Marcel; Eickerling, Georg; Scherer, Wolfgang","HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale","Journal of Applied Crystallography","2022","55","5","","","10.1107/S160057672200766X","","","0.56089","AgKα","","0.0615","0.0615","","","0.1339","0.1339","","","","3.33","3.33","3.33","","","","has coordinates,has Fobs","278264","2022-09-29","02:07:29",""
"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",""
"2300705","5.3418","0.0006","9.1166","0.0015","14.697","0.002","90","","93.91","0.02","90","","714.06","0.17","314","1","314","1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- H8 Mg6 O18 Si4 -","- H8 Mg6 O18 Si4 -","- H16 Mg12 O36 Si8 -","2","0.5","","Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor","Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders","Journal of Applied Crystallography","2022","55","3","484","502","10.1107/S1600576722003594","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","285766","2023-08-15","07:58:29",""
"2300706","5.3444","0.0006","9.1074","0.0014","14.7086","0.0011","90","","94.18","0.02","90","","714.02","0.15","314","1","314","1","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- H8 Mg4 Ni2 O18 Si4 -","- H8 Mg4.36 Ni1.64 O18 Si4 -","- H16 Mg8.72 Ni3.28 O36 Si8 -","2","0.5","","Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor","Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders","Journal of Applied Crystallography","2022","55","3","484","502","10.1107/S1600576722003594","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","285767","2023-08-15","08:03:34",""
"2300707","5.3406","0.0006","9.0991","0.0015","14.7019","0.0013","90","","94.44","0.02","90","","712.29","0.16","314","1","314","1","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- H8 Mg3 Ni3 O18 Si4 -","- H8 Mg2.92 Ni3.08 O18 Si4 -","- H16 Mg5.84 Ni6.16 O36 Si8 -","2","0.5","","Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor","Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders","Journal of Applied Crystallography","2022","55","3","484","502","10.1107/S1600576722003594","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","285768","2023-08-15","08:06:05",""
"2300708","5.3415","0.0006","9.1095","0.0016","14.6976","0.0011","90","","94.31","0.02","90","","713.14","0.16","314","1","314","1","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- H8 Mg2 Ni4 O18 Si4 -","- H8 Mg2.48 Ni3.52 O18 Si4 -","- H16 Mg4.96 Ni7.04 O36 Si8 -","2","0.5","","Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor","Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders","Journal of Applied Crystallography","2022","55","3","484","502","10.1107/S1600576722003594","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","285769","2023-08-15","08:07:07",""
"2300709","5.3411","0.0008","9.0924","0.0017","14.6494","0.0019","90","","94.86","0.02","90","","708.87","0.19","314","1","314","1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- H8 Ni6 O18 Si4 -","- H8 Ni6 O18 Si4 -","- H16 Ni12 O36 Si8 -","2","0.5","","Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor","Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders","Journal of Applied Crystallography","2022","55","3","484","502","10.1107/S1600576722003594","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","285770","2023-08-15","08:14:59",""
"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",""
"2300726","6.8534","0.0001","6.8534","0.0001","4.7556","0.0001","90","","90","","120","","193.441","0.006","300","","300","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","","","- Fe2 Mn3 Si3 -","- Fe2.0001 Mn2.9999 Si3 -","- Fe4.0002 Mn5.9998 Si6 -","2","0.0833333","","Ait Haddouch, Mohammed; Abboushi, Nour; Sharma, Neetika; Eich, Andreas; Grzechnik, Andrzej; Li, Cheng; Tolkiehn, Martin; Alsamamra, Husain; Voigt, Jörg; Friese, Karen","Site dependence of the magnetocaloric effect in Mn<sub>5-<i>x</i></sub> Fe <sub><i>x</i></sub> Si<sub>3</sub>.","Journal of applied crystallography","2022","55","Pt 5","1164","1172","10.1107/S1600576722007440","","x-ray","0.44279","synchrotron","","0.0315","0.0245","","","0.0259","0.0274","","","","1.31","1.31","1.27","","","","has coordinates,has Fobs","287856","2023-11-29","03:05:17",""
"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",""
"2300744","3.867","","3.867","","13.689","","90","","90","","90","","204.701","","300","","300","","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- C Bi2 O5 -","- C Bi2 O5 -","- C2 Bi4 O10 -","2","0.0625","","Nomine, A. V.; Ghanbaja, J.; Redjaimia, A.; Belmonte, T.","Structural characteristics of Bi2O2CO3 nanosheets synthesized by nano-pulsed discharges in water","Journal of Applied Crystallography","2024","57","5","","","10.1107/S1600576724007672","","","","","","","","","","","","","","","","","","","","","has coordinates","294778","2024-09-18","01:51:52",""
"5000035","4.91239","0.00004","4.91239","0.00004","5.40385","0.00007","90","","90","","120","","112.9","","","","","","","","","","","","","2","P 32 2 1","P 32 2""","154","","Silicon oxide","Quartz","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","","Will, G; Bellotto, M; Parrish, W; Hart, M","Crystal structures of quartz and magnesium germanate by profile analysis of synchrotron-radiation high-resolution powder data.","Journal of Applied Crystallography","1988","21","","182","191","10.1107/S0021889887011567","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"5000219","3.7597","0.0001","3.7597","0.0001","10.4412","0.0002","90","","90","","120","","127.8","","","","4.2","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Arsenic","Arsenic","Arsenic","- As -","- As -","- As6 -","6","0.166667","","Schiferl, D; Barrett, C S","The Crystal Structure of Arsenic at 4.2, 78 and 299K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:40",""
"6000209","28.691","","5.6865","","14.368","","90","","113.22","","90","","2154.28","","","","","","","","","","","","","5","C 1 2/c 1","","","","","","- C12 H16 Mo5 N2 O16 -","","","","","","Lasocha, W.; Schenk, H.","Crystal structure of anilinium pentamolybdate from powder diffraction data. The solution of the crystal structure by direct methods package powsim","Journal of Applied Crystallography","1997","30","","909","913","10.1107/S0021889897003105","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000256","16.0608","","5.3829","","3.6383","","90","","92.869","","90","","314.15","","","","","","","","","","","","","4","P 1 21 1","","","","","","- C7 H5 Na O3 -","","","","","","Dinnebier, R. E.; von Dreele, R.; Stephens, P. W.; Jelonek, S.; Sieler, J.","Structure of sodium para-hydroxybenzoate, NaO2C-C6H4OH by powder diffraction: application of a phenomenological model of anisotropic peak width","Journal of Applied Crystallography","1999","32","","761","769","10.1107/S0021889899005233","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000278","14.3296","","15.2733","","10.4428","","90","","91.052","","90","","2285.13","","","","","","","","","","","","","5","P 1 21/n 1","","","","","","- C9 H9 N3 O2 S -","","","","","","Chan, F. C.; Anwar, J.; Cernik, R.; Barnes, P.; Wilson, R. M.","Ab initio structure determination of sulfathiazole polymorph v from synchrotron X-ray powder diffraction data","Journal of Applied Crystallography","1999","32","3","436","441","10.1107/S0021889898017233","","","","","","","","","","","","","","","","","","","","","","174950","2020-10-21","18:00:00",""
"6000344","9.702","","18.623","","13.676","","90","","91.18","","90","","2470.46","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- C56 H50 O9 S3 -","","","","","","Kaduk, J. A.; Cahill, P. J.; Venkateshwaran, L. N.","Crystal structures of a solvated and unsolvated sulfone cyclic oligomer","Journal of Applied Crystallography","1999","32","","15","20","10.1107/S0021889898006189","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000345","9.5703","","18.7582","","13.3945","","90","","92.684","","90","","2401.96","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- C54 H44 O8 S2 -","","","","","","Kaduk, J. A.; Cahill, P. J.; Venkateshwaran, L. N.","Crystal structures of a solvated and unsolvated sulfone cyclic oligomer","Journal of Applied Crystallography","1999","32","","15","20","10.1107/S0021889898006189","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000386","8.35929","0.00003","5.35083","0.00002","6.86939","0.00003","90","","90","","90","","307.24","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Strontium Sulfate","Celestine","- O4 S Sr -","- O16 S4 Sr4 -","- O16 S4 Sr4 -","","","","Burger, K.; Cox, D.; Papoular, R.; Prandl, W.","The application of resonant scattering techniques to ab initio structure solution from powder data using SrSO4 as a test case","Journal of Applied Crystallography","1998","31","","789","797","10.1107/S0021889898006293","","","","","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"6000566","3.1455","","3.1455","","4.7646","","90","","90","","120","","40.83","","","","","","","","","","","","","3","P -3 m 1","","","","","","- D2 Mg O2 -","","","","","","Partin, D. E.; Okeeffe, M.; Vondreele, R. B.","Crystal-structure and profile fitting of Mg(OD)2 by time-of-flight neutron-diffraction","Journal of Applied Crystallography","1994","27","","581","584","10.1107/S0021889893008672","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000665","9.7984","","8.2759","","9.6138","","90","","90","","90","","779.59","","","","","","","","","","","","","4","P n n a","","","","","","- B2 H3 Li O5 -","","","","","","Louer, D.; Louer, M.; Touboul, M.","Crystal-structure determination of lithium diborate hydrate, LIB2O3(OH).H2O, from X-ray-powder diffraction data collected with a curved position-sensitive detector","Journal of Applied Crystallography","1992","25","","617","623","10.1107/S0021889892004801","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000679","8.3645","","15.1694","","5.4427","","90","","103.145","","90","","672.5","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- H8 O9 S Zr -","","","","","","Gascoigne, D.; Tarling, S. E.; Barnes, P.; Pygall, C. F.; Benard, P.; Louer, D.","Ab-initio structure determination of ZR(OH)2SO4.3H2O using conventional monochromatic X-ray-powder diffraction","Journal of Applied Crystallography","1994","27","","399","405","10.1107/S0021889893006211","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"9009650","3.7597","","3.7597","","10.4412","","90","","90","","120","","127.817","","","","4.2","","","","","","","","","1","R 3 m :H","R 3 -2""","160","Arsenic","","Arsenic","- As -","- As -","- As3 -","3","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9009651","3.7595","0.0001","3.7595","0.0001","10.4573","0.0002","90","","90","","120","","128","","","","78","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Arsenic","","Arsenic","- As -","- As -","- As6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009652","3.7598","","3.7598","","10.5475","","90","","90","","120","","129.125","","","","299","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Arsenic","","Arsenic","- As -","- As -","- As6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 299 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009653","4.3007","","4.3007","","11.222","","90","","90","","120","","179.754","","","","4.2","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009654","4.3012","","4.3012","","11.232","","90","","90","","120","","179.956","","","","78","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009655","4.3084","","4.3084","","11.274","","90","","90","","120","","181.234","","","","299","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 299 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009656","4.533","","4.533","","11.797","","90","","90","","120","","209.93","","","","4.2","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Bismuth","","Bismuth","- Bi -","- Bi -","- Bi6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009657","4.535","","4.535","","11.814","","90","","90","","120","","210.418","","","","78","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Bismuth","","Bismuth","- Bi -","- Bi -","- Bi6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009658","4.546","","4.546","","11.862","","90","","90","","120","","212.299","","","","298","","","","","","","","","1","R -3 m :H","-R 3 2""","166","Bismuth","","Bismuth","- Bi -","- Bi -","- Bi6 -","6","0.166667","","Schiferl, D.; Barrett CS","The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 298 K","Journal of Applied Crystallography","1969","2","","30","36","10.1107/S0021889869006443","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009659","5.0718","","5.0718","","16.8336","","90","","90","","120","","375.001","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Ahtee, M.; Nurmela, M.; Suortti, P.; Jarvinen, M.","Correction for preferred orientation in Rietveld refinement Sample: II, refined with correction for texture Note: Synthetic sample","Journal of Applied Crystallography","1989","22","","261","268","10.1107/S0021889889000725","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009660","9.8881","","14.404","","8.6848","","90","","124.271","","90","","1022.2","","","","","","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","","Phillipsite-K","- Al3.2 Ca0.78 H7.5 K1.22 Na0.41 O21.13 Si4.8 -","- Al3.2 Ca0.78 H10.26 K1.22 Na0.41 O21.13 Si4.8 -","- Al6.4 Ca1.56 H20.52 K2.44 Na0.82 O42.26 Si9.6 -","2","0.5","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Vallerano, Rome, Italy","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009661","9.39692","","9.39692","","9.39692","","93.866","","93.866","","93.866","","823.834","","","","","","","","","","","","Keller, Nidda, Germany","5","R -3 m :R","-P 3* 2","166","","","Chabazite-Ca","- Al3.48 Ca1.74 H70 O42.15 Si8.52 -","- Al3.48 Ca1.74 H36.3 O42.15 Si8.52 -","- Al3.48 Ca1.74 H36.3 O42.15 Si8.52 -","1","0.0833333","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009662","8.53573","","13.03129","","7.17536","","90","","115.985","","90","","717.44","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","Sanidine","- Al K O8 Si3 -","- Al K O8 Si3 -","- Al4 K4 O32 Si12 -","4","0.5","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Latera, Viterbo, Italy","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009663","8.14588","","12.7973","","7.15775","","94.2451","","116.6","","87.8","","665.342","","","","","","","","","","","","Baveno, Novara, Italy","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","Albite","- Al1.02 Ca0.02 Na0.98 O8 Si2.98 -","- Al1.02 Ca0.02 Na0.98 O8 Si2.98 -","- Al4.08 Ca0.08 Na3.92 O32 Si11.92 -","4","","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009664","9.7504","","8.9015","","5.27444","","90","","106.016","","90","","440.016","","","","","","","","","","","","Napoli, Italy","5","C 1 2/c 1","-C 2yc","15","","","Augite","- Ca Fe0.25 Mg0.74 O6 Si2 -","- Ca Fe0.25 Mg0.74 O6 Si2 -","- Ca4 Fe Mg2.96 O24 Si8 -","4","0.5","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009665","5.2226","","9.0183","","20.143","","90","","95.665","","90","","944.081","","","","","","","","","","","","Napoli, Italy","4","C 1 2/c 1","-C 2yc","15","","","Illite","- Al4 K O12 Si2 -","- Al4 K O12 Si2 -","- Al16 K4 O48 Si8 -","4","0.5","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009666","4.9158","","4.9158","","5.4091","","90","","90","","120","","113.199","","","","","","","","","","","","Baveno, Novara, Italy","2","P 31 2 1","P 31 2""","152","","","Quartz","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","","Gualtieri, A. F.","Accuracy of XRPD QPA using the combined Rietveld-RIR method","Journal of Applied Crystallography","2000","33","","267","278","10.1107/S002188989901643X","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009667","4.991","","4.991","","17.068","","90","","90","","120","","368.204","","","","","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Calcite","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","","Sitepu, H.; O'Connor B H; Li, D.","Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: March model","Journal of Applied Crystallography","2005","38","","158","167","10.1107/S0021889804031231","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009668","4.992","","4.992","","17.069","","90","","90","","120","","368.373","","","","","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Calcite","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","","Sitepu, H.; O'Connor B H; Li, D.","Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: GSH model","Journal of Applied Crystallography","2005","38","","158","167","10.1107/S0021889804031231","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009669","3.9616","","13.856","","3.6978","","90","","90","","90","","202.979","","","","","","","","","","","","Synthetic","2","P b n m","-P 2c 2ab","62","","","Molybdite","- Mo O3 -","- Mo O3 -","- Mo4 O12 -","4","0.5","","Sitepu, H.; O'Connor B H; Li, D.","Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: GSH model","Journal of Applied Crystallography","2005","38","","158","167","10.1107/S0021889804031231","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009670","3.9621","","13.855","","3.6986","","90","","90","","90","","203.034","","","","","","","","","","","","Synthetic","2","P b n m","-P 2c 2ab","62","","","Molybdite","- Mo O3 -","- Mo O3 -","- Mo4 O12 -","4","0.5","","Sitepu, H.; O'Connor B H; Li, D.","Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: March model","Journal of Applied Crystallography","2005","38","","158","167","10.1107/S0021889804031231","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9011997","3.566986","","3.566986","","3.55986","","90","","90","","90","","45.293","","","","298.15","","","","","","","","unknown","1","F d -3 m :1","F 4d 2 3 -1d","227","Diamond","","Diamond","- C -","- C -","- C8 -","8","0.0416667","","Hom, T.; Kiszenick, W.; Post, B.","Accurate lattice constants from multiple reflection mesurements II. lattice constants of germanium, silicon and diamond Sample: at T = 25 C","Journal of Applied Crystallography","1975","8","","457","458","10.1107/S0021889875010965","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9011998","5.430941","","5.430941","","5.430941","","90","","90","","90","","160.186","","","","298.15","","","","","","","","Synthetic","1","F d -3 m :1","F 4d 2 3 -1d","227","Silicon","","Silicon","- Si -","- Si -","- Si8 -","8","0.0416667","","Hom, T.; Kiszenick, W.; Post, B.","Accurate lattice constants from multiple reflection mesurements II. lattice constants of germanium, silicon and diamond Sample: at T = 25 C","Journal of Applied Crystallography","1975","8","","457","458","10.1107/S0021889875010965","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9011999","5.65782","","5.65782","","5.65782","","90","","90","","90","","181.112","","","","298.15","","","","","","","","Synthetic","1","F d -3 m :1","F 4d 2 3 -1d","227","Germanium","","Germanium","- Ge -","- Ge -","- Ge8 -","8","0.0416667","","Hom, T.; Kiszenick, W.; Post, B.","Accurate lattice constants from multiple reflection mesurements II. lattice constants of germanium, silicon and diamond Sample: at T = 25 C","Journal of Applied Crystallography","1975","8","","457","458","10.1107/S0021889875010965","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9012000","6.065","","6.065","","17.42","","90","","90","","120","","554.933","","","","","","","","","","","","Synthetic","2","R -3 :H","-R 3","148","","","Molysite","- Cl3 Fe -","- Cl3 Fe -","- Cl18 Fe6 -","6","0.333333","","Hashimoto, S.; Forster, K.; Moss, S. C.","Structure refinement of an FeCl3 crystal using a thin plate sample","Journal of Applied Crystallography","1988","22","","173","180","10.1107/S0021889888013913","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9014016","4.9113","","4.9113","","5.6099","","90","","90","","120","","117.187","","","","","","","","","","","","Synthetic","2","P 32 2 1","","","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Yamanaka, T.; Ogata, K.","Structure refinement of GeO2 polymorphs at high pressures and temperatures by energy-dispersive spectra of powder diffraction Note: P = 1.69 GPa T = 293 K Note: quartz structure","Journal of Applied Crystallography","1991","24","","111","118","10.1107/S0021889890011153","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014140","4.9097","","4.9097","","5.6249","","90","","90","","120","","117.424","","","","","","","","","","","","Synthetic","2","P 32 2 1","","","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Yamanaka, T.; Ogata, K.","Structure refinement of GeO2 polymorphs at high pressures and temperatures by energy-dispersive spectra of powder diffraction Note: P = 2.9 GPa T = 493 K Note: quartz structure","Journal of Applied Crystallography","1991","24","","111","118","10.1107/S0021889890011153","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014264","4.8546","","4.8546","","5.5943","","90","","90","","120","","114.178","","","","","","","","","","","","Synthetic","2","P 32 2 1","","","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Yamanaka, T.; Ogata, K.","Structure refinement of GeO2 polymorphs at high pressures and temperatures by energy-dispersive spectra of powder diffraction Note: P = 3.55 GPa T = 293 K Note: quartz structure","Journal of Applied Crystallography","1991","24","","111","118","10.1107/S0021889890011153","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014297","10.20141","","5.98348","","4.75534","","90","","90","","90","","290.266","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014320","10.60016","","6.25753","","4.90338","","90","","90","","90","","325.245","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Tephroite","- Mn2 O4 Si -","- Mn2 O4 Si -","- Mn8 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = 1","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014327","4.831","","4.831","","5.568","","90","","90","","120","","112.539","","","","","","","","","","","","Synthetic","2","P 32 2 1","","","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Yamanaka, T.; Ogata, K.","Structure refinement of GeO2 polymorphs at high pressures and temperatures by energy-dispersive spectra of powder diffraction Note: P = 4.58 GPa T = 293 K Note: quartz structure","Journal of Applied Crystallography","1991","24","","111","118","10.1107/S0021889890011153","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014652","4.9858","","4.9858","","5.6473","","90","","90","","120","","121.574","","","","","","","","","","","","Synthetic","2","P 32 2 1","","","","","","- Ge O2 -","- Ge O2 -","- Ge3 O6 -","3","0.5","","Yamanaka, T.; Ogata, K.","Structure refinement of GeO2 polymorphs at high pressures and temperatures by energy-dispersive spectra of powder diffraction Note: P = 0.0001 GPa T = 293 K Note: quartz structure","Journal of Applied Crystallography","1991","24","","111","118","10.1107/S0021889890011153","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015074","10.451","","6.12446","","4.80757","","90","","90","","90","","307.717","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Forsterite","- Mg Mn O4 Si -","- Mg Mn O4 Si -","- Mg4 Mn4 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015142","23.14422","","23.14422","","7.22333","","90","","90","","120","","3350.84","","","","","","","","","","","","Synthetic","5","R 3 c :H","R 3 -2""c","161","","","Chlorartinite","- C H7 Cl Mg2 O7 -","- C H7 Cl Mg2 O7 -","- C18 H126 Cl18 Mg36 O126 -","18","1","","Sugimoto, K.; Dinnebier, R. E.; Schlecht, T.","Chlorartinite, a volcanic exhalation product also found in industrial magnesia screed Note: this is the hydrated chlorartinite","Journal of Applied Crystallography","2006","39","","739","744","10.1107/S0021889806032109","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""
"9015192","10.451","","6.12446","","4.80757","","90","","90","","90","","307.717","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Tephroite","- Mg Mn O4 Si -","- Mg Mn O4 Si -","- Mg4 Mn4 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = 1","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015658","10.20141","","5.98348","","4.75534","","90","","90","","90","","290.266","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = 1","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015849","10.60016","","6.25753","","4.90338","","90","","90","","90","","325.245","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Tephroite","- Mn2 O4 Si -","- Mn2 O4 Si -","- Mn8 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""
"9016116","10.52411","","6.17903","","4.83927","","90","","90","","90","","314.692","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Tephroite","- Mg0.6 Mn1.4 O4 Si -","- Mg0.6 Mn1.4 O4 Si -","- Mg2.4 Mn5.6 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016435","10.52411","","6.17903","","4.83927","","90","","90","","90","","314.692","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Tephroite","- Mg0.6 Mn1.4 O4 Si -","- Mg0.6 Mn1.4 O4 Si -","- Mg2.4 Mn5.6 O16 Si4 -","4","0.5","","Yamazaki, S.; Toraya, H.","Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = 1","Journal of Applied Crystallography","1999","32","","51","59","10.1107/S0021889898010206","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9017489","8.3474","","8.3474","","8.3474","","90","","90","","90","","581.639","","","","","","","","","","","","Synthetic","2","P 43 3 2","P 4acd 2ab 3","212","","","Maghemite","- Fe2.668 O4 -","- Fe2.6675 O4 -","- Fe21.34 O32 -","8","0.333333","","Shmakov, A. N.; Kryukova, G. N.; Tsybulya, S. V.; Chuvilin, A. L.; Solovyeva, L. P.","Vacancy ordering in gamma-Fe2O3: synchrotron x-ray powder diffraction and high- resolution electron microscopy studies","Journal of Applied Crystallography","1995","28","","141","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017490","4.764","","10.229","","5.996","","90","","90","","90","","292.191","","","","","","","","","","","","Synthetic","4","P b n m","-P 2c 2ab","62","","","Forsterite","- Fe0.23 Mg1.77 O4 Si -","- Fe0.23 Mg1.77 O4 Si -","- Fe0.92 Mg7.08 O16 Si4 -","4","0.5","","Heuer, M.","The determination of site occupancies using a new strategy in Rietveld refinements Note: for calculation of powder patterns","Journal of Applied Crystallography","2001","34","","271","279","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017491","4.7645","","10.23467","","5.99727","","90","","90","","90","","292.445","","","","","","","","","","","","Synthetic","4","P b n m","-P 2c 2ab","62","","","Forsterite","- Fe0.23 Mg1.77 O4 Si -","- Fe0.23 Mg1.77 O4 Si -","- Fe0.92 Mg7.08 O16 Si4 -","4","0.5","","Heuer, M.","The determination of site occupancies using a new strategy in Rietveld refinements Note: results of the conventional Rietveld refinement on the whole data set","Journal of Applied Crystallography","2001","34","","271","279","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017492","4.762","","10.235","","5.998","","90","","90","","90","","292.337","","","","","","","","","","","","Synthetic","4","P b n m","-P 2c 2ab","62","","","Forsterite","- Fe0.23 Mg1.77 O4 Si -","- Fe0.23 Mg1.77 O4 Si -","- Fe0.92 Mg7.08 O16 Si4 -","4","0.5","","Heuer, M.","The determination of site occupancies using a new strategy in Rietveld refinements Note: results of the conventional refinement on single-crystal data","Journal of Applied Crystallography","2001","34","","271","279","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017493","8.3364","","8.3364","","8.3364","","90","","90","","90","","579.343","","","","","","","","","","","","Synthetic","2","P 43 3 2","P 4acd 2ab 3","212","","","Maghemite","- Fe2.645 O3.99 -","- Fe2.645 O3.99 -","- Fe21.16 O31.92 -","8","0.333333","","Solano, E.; Frontera, C.; Puig, T.; Obradors, X.; Ricart, S.; Ros, J.","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","","414","420","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""