# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T16:42:32+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 = 41 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
"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",""