# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T15:17:48+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Applied Crystallography') AND volume = 34 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
"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",""
"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",""
"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",""