# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T15:58:56+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Applied Crystallography') AND volume = 38 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
"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",""
"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",""
"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",""
"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",""
"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",""