# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T12:38:42+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 = 49 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
"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",""
"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",""
"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",""