# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-26T19:08:13+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 = 58 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
"2300745","7.9876","0.0002","8.2176","0.0002","17.125","0.0004","90","","91.141","0.002","90","","1123.84","0.05","119.99","0.1","119.99","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H13 Br N2 S -","- C10 H13 Br N2 S -","- C40 H52 Br4 N8 S4 -","4","1","UI5023","Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří","An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","Journal of applied crystallography","2025","58","Pt 2","321","332","10.1107/S1600576724012378","","x-ray","1.54184","CuKα","","0.0258","0.0241","","","0.0723","0.0737","","","","1.45","1.45","1.43","","","","has coordinates","299193","2025-04-05","11:45:53",""
"2300746","5.6817","0.0004","7.4235","0.0005","29.057","0.002","90","","91.387","0.006","90","","1225.21","0.15","95","","95","","","","101","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H13 B F4 N2 S -","- C10 H13 B F4 N2 S -","- C40 H52 B4 F16 N8 S4 -","4","1","UI5023","Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří","An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","Journal of applied crystallography","2025","58","Pt 2","321","332","10.1107/S1600576724012378","","","1.54184","CuKα","","0.0834","0.0788","","0.2236","0.2211","0.2236","","","","","","1.0406","","","","has coordinates","299193","2025-04-05","11:46:03",""
"2300747","14.4689","0.0006","6.1901","0.0003","13.3423","0.0007","90","","115.672","0.004","90","","1077.03","0.1","95","0.4","95","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H13 Br N2 S -","- C9 H13 Br N2 S -","- C36 H52 Br4 N8 S4 -","4","1","UI5023","Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří","An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","Journal of applied crystallography","2025","58","Pt 2","321","332","10.1107/S1600576724012378","","x-ray","1.54184","CuKα","","0.022","0.0206","","","0.0583","0.0601","","","","1.11","1.11","1.11","","","","has coordinates","299193","2025-04-05","11:46:04",""
"2300748","5.6075","0.0002","7.7882","0.0003","13.8649","0.0006","90","","95.836","0.003","90","","602.37","0.04","120","0.1","120","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H13 B F4 N2 S -","- C9 H13 B F4 N2 S -","- C18 H26 B2 F8 N4 S2 -","2","1","UI5023","Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří","An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","Journal of applied crystallography","2025","58","Pt 2","321","332","10.1107/S1600576724012378","","x-ray","1.54184","CuKα","","0.0293","0.0291","","","0.0776","0.0779","","","","1.65","1.65","1.64","","","","has coordinates,has disorder","299193","2025-04-05","11:46:04",""
"2300749","5.8011","0.0003","7.4127","0.0006","15.2291","0.0009","90","","90.776","0.005","90","","654.82","0.07","94.9","0.4","94.9","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C12 H13 B F4 N2 S -","- C12 H13 B F4 N2 S -","- C24 H26 B2 F8 N4 S2 -","2","1","UI5023","Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří","An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","Journal of applied crystallography","2025","58","Pt 2","321","332","10.1107/S1600576724012378","","x-ray","1.54184","CuKα","","0.0341","0.0337","","","0.096","0.0964","","","","1.87","1.87","1.86","","","","has coordinates","299193","2025-04-05","11:46:04",""
"2300750","9.9063","","9.9063","","6.4357","","90","","90","","90","","631.566","","100","","100","","","","","","","","","6","P 4/n m m :2","-P 4a 2a","129","","","","- C2 H2.25 F2 N Ni0.25 Sb0.25 -","- C2 H2.25 F1.99865 N Ni0.25 Sb0.249775 -","- C16 H18 F15.9892 N8 Ni2 Sb1.9982 -","8","0.5","","Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.","Electron-density analysis of halide...halide through-space magnetic exchange","Journal of Applied Crystallography","2025","58","2","363","373","10.1107/S1600576725000536","","","0.6889","synchrotron","","0.0118","0.0118","","","0.0331","0.0331","","","","","","1.0413","","","","has coordinates","299191","2025-04-05","11:44:41",""
"2300751","11.7571","0.0001","11.7571","0.0001","10.1909","0.0001","90","","90","","90","","1408.68","0.02","100","","100","","","","","","","","","5","P 4/n n c :2","-P 4a 2bc","126","","","","- C7 H9 Br0.5 N Ni0.25 -","- C7 H8 Br0.5 N Ni0.25 -","- C56 H64 Br4 N8 Ni2 -","8","0.5","","Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.","Electron-density analysis of halide...halide through-space magnetic exchange","Journal of Applied Crystallography","2025","58","2","363","373","10.1107/S1600576725000536","","","0.6889","synchrotron","","0.0191","0.0165","","","0.0552","0.0561","","","","","","0.95","","","","has coordinates","299191","2025-04-05","11:44:42",""
"2300752","11.5371","0.0001","11.5371","0.0001","10.5513","0.0002","90","","90","","90","","1404.43","0.03","100","","100","","","","","","","","","5","P 4/n n c :2","-P 4a 2bc","126","","","","- C7 H9 Cl0.5 N Ni0.25 -","- C7 H9 Cl0.5 N Ni0.25 -","- C56 H72 Cl4 N8 Ni2 -","8","0.5","","Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.","Electron-density analysis of halide...halide through-space magnetic exchange","Journal of Applied Crystallography","2025","58","2","363","373","10.1107/S1600576725000536","","","0.6889","synchrotron","","0.028","0.0248","","","0.0754","0.0772","","","","","","1.0041","","","","has coordinates","299191","2025-04-05","11:44:42",""
"2300753","12.0231","","12.0231","","9.9896","","90","","90","","90","","1444.05","","100","","100","","","","","","","","","5","P 4/n n c :2","-P 4a 2bc","126","","","","- C7 H9 I0.5 N Ni0.25 -","- C7 H9 I0.5 N Ni0.25 -","- C56 H72 I4 N8 Ni2 -","8","0.5","","Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.","Electron-density analysis of halide...halide through-space magnetic exchange","Journal of Applied Crystallography","2025","58","2","363","373","10.1107/S1600576725000536","","","0.6889","synchrotron","","0.0082","0.0078","","","0.0194","0.0196","","","","","","1.0444","","","","has coordinates","299191","2025-04-05","11:44:42",""
"2300754","20.31","0.05","22.85","0.05","6.226","0.014","90","","90","","90","","2889","12","293","","293","","","","","","","","","4","P b c n","-P 2n 2ab","60","nickel terephthalate trihydrate","","","- C8 H10 Ni O7 -","- C8 H10 Ni O7 -","- C96 H120 Ni12 O84 -","12","1.5","","Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M","A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.","Journal of applied crystallography","2025","58","Pt 2","398","411","10.1107/S1600576724012068","","electron","0.02851","electron","","0.207","0.1157","","","0.2274","0.2467","","","","0","0","1.7456","","","","has coordinates","299192","2025-04-05","11:45:26",""
"2300755","18.22","0.11","6.54","0.04","7.28","0.04","90","","98.867","0.015","90","","857","9","293","","293","","","","","","","","synthesized from aqueous solution","4","C 1 2/c 1","-C 2yc","15","cobalt terephthalate dihydrate","","","- C8 H8 Co O6 -","- C8 H8 Co O6 -","- C32 H32 Co4 O24 -","4","0.5","","Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M","A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.","Journal of applied crystallography","2025","58","Pt 2","398","411","10.1107/S1600576724012068","","","0.02851","electron","","0.2313","0.2044","","","0.4977","0.5242","","","","","","0.869","","","","has coordinates,has disorder","299192","2025-04-05","11:45:26",""
"2300756","18.71","0.08","6.57","0.03","7.37","0.03","90","","99.27","0.013","90","","894","7","293","","293","","","","","","","","synthesized from aqueous solution","4","C 1 2/c 1","-C 2yc","15","manganese terephthalate dihydrate","","","- C8 H8 Mn O6 -","- C8 H8 Mn O6 -","- C32 H32 Mn4 O24 -","4","0.5","","Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M","A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.","Journal of applied crystallography","2025","58","Pt 2","398","411","10.1107/S1600576724012068","","","0.02851","electron","","0.197","0.1817","","","0.4498","0.4608","","","","","","1.054","","","","has coordinates","299192","2025-04-05","11:45:26",""
"2300757","9.9613","0.0001","11.6741","0.0002","11.9272","0.0002","102.495","0.001","107.125","0.001","96.849","0.001","1268.99","0.03","100","0.1","100","0.1","","","","","","","","5","P 1","P 1","1","","","","- C52 H48 F12 Hg P6 -","- C52 H48 F12 Hg P6 -","- C52 H48 F12 Hg P6 -","1","1","","Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael","The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2","Journal of Applied Crystallography","2025","58","2","","","10.1107/S1600576725000901","","x-ray","0.71073","MoKα","","0.0409","0.0312","","","0.0529","0.0558","","","","","","1.0033","","","","has coordinates","298345","2025-03-08","03:09:50",""
"2300758","9.23767","0.00005","10.52981","0.00005","10.54412","0.00007","102.093","0.0005","112.84","0.0006","90.4679","0.0004","919.677","0.01","100","0.15","100","0.15","","","","","","","","6","P 1","P 1","1","","","","- C36 H31 Au I4 O2 P2 -","- C36 H31 Au I4 O2 P2 -","- C36 H31 Au I4 O2 P2 -","1","1","","Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael","The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2","Journal of Applied Crystallography","2025","58","2","","","10.1107/S1600576725000901","","x-ray","0.71073","MoKα","","0.0462","0.0335","","","0.0884","0.0944","","","","","","0.982","","","","has coordinates","298345","2025-03-08","03:09:53",""
"2300759","18.0174","0.0001","20.9221","0.0002","26.0847","0.0002","90","","90","","90","","9832.94","0.13","100","0.1","100","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C18 H10 O3 -","- C18 H10 O3 -","- C576 H320 O96 -","32","2","PL5048","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","1.54184","CuKα","","0.0163","0.0161","","","0.0366","0.0366","","","","","","1.055","","","","has coordinates","299944","2025-06-03","19:33:42",""
"2300760","14.4765","0.0002","9.1539","0.0001","23.3338","0.0004","90","","90","","90","","3092.11","0.08","99.97","0.11","99.97","0.11","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","1.39222","CuKβ","","0.0409","0.0389","","","0.0986","0.1","","","","","","1.0682","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300761","14.54072","0.00007","9.17361","0.00002","23.4031","0.00007","90","","90","","90","","3121.76","0.019","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","0.56356","synchrotron","","0.0139","0.01","","","0.0176","0.0182","","","","","","1.0655","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300762","14.49062","0.00007","9.15691","0.00004","23.329","0.00011","90","","90","","90","","3095.51","0.02","100","0.18","100","0.18","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","0.71073","MoKα","","0.0162","0.0112","","","0.0139","0.0142","","","","","","1.2594","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300763","14.47962","0.00007","9.15557","0.00004","23.33502","0.00011","90","","90","","90","","3093.5","0.02","100.1","0.3","100.1","0.3","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","1.54184","CuKα","","0.0089","0.0086","","","0.0193","0.0194","","","","","","1.0969","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300764","14.47953","0.00006","9.15279","0.00005","23.32492","0.00009","90","","90","","90","","3091.21","0.02","100","0.1","100","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","0.6198","synchrotron","","0.0112","0.011","","","0.0298","0.0299","","","","","","1.1429","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300765","14.49062","0.00007","9.15691","0.00004","23.329","0.00011","90","","90","","90","","3095.51","0.02","100","0.18","100","0.18","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H14 O3 S -","- C20 H14 O3 S -","- C160 H112 O24 S8 -","8","1","","Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael","Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival","Journal of Applied Crystallography","2025","58","3","678","687","10.1107/S160057672500175X","","x-ray","0.71073","MoKα","","0.0161","0.0111","","","0.0159","0.0164","","","","","","1.1526","","","","has coordinates","299944","2025-06-03","19:33:43",""
"2300766","4.2249","0.001","4.2249","0.001","6.9526","0.0018","90","","90","","90","","124.1","0.05","100","","100","","","","","","","","","2","I 4/m m m","-I 4 2","139","","","","- F2 Xe -","- F2 Xe -","- F4 Xe2 -","2","0.0625","","Gurung, Kshitij; Uran, Erik; Motaln, Klemen; Brázda, Petr; Radan, Kristian; Lozinšek, Matic; Palatinus, Lukáš","A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples","Journal of Applied Crystallography","2025","58","3","1079","1084","10.1107/S1600576725002456","","electron","0.0251","electrons200keV","","0.123","0.123","","","0.1585","0.1585","","","","3.435","3.435","3.435","","","","has coordinates","299945","2025-06-03","19:34:06",""
"2300767","5.0148","0.0008","5.7392","0.0015","5.9043","0.0014","90","","100.866","0.015","90","","166.88","0.07","100","","100","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- F4 Xe -","- F4 Xe -","- F8 Xe2 -","2","0.5","","Gurung, Kshitij; Uran, Erik; Motaln, Klemen; Brázda, Petr; Radan, Kristian; Lozinšek, Matic; Palatinus, Lukáš","A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples","Journal of Applied Crystallography","2025","58","3","1079","1084","10.1107/S1600576725002456","","electron","0.0251","electrons200keV","","0.1341","0.1073","","","0.1196","0.1221","","","","0","0","2.5236","","","","has coordinates","299945","2025-06-03","19:34:14",""
"2300768","6.5273","0.0008","7.2727","0.0006","6.3644","0.001","90","","92.951","0.011","90","","301.72","0.07","100","","100","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- F6 Xe2 -","- F6 Xe2 -","- F12 Xe4 -","2","0.5","","Gurung, Kshitij; Uran, Erik; Motaln, Klemen; Brázda, Petr; Radan, Kristian; Lozinšek, Matic; Palatinus, Lukáš","A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples","Journal of Applied Crystallography","2025","58","3","1079","1084","10.1107/S1600576725002456","","electron","0.0251","electrons200keV","","0.1943","0.0802","","","0.0723","0.0846","","","","2.23","2.23","1.4","","","","has coordinates","299945","2025-06-03","19:34:16",""