# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T10:02:13+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 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials') AND volume = 78 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
"2022549","10.4887","0.0004","6.9632","0.0002","19.8755","0.0007","90","","99.441","0.002","90","","1431.94","0.09","298","","298","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","UM5054","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0995","0.0567","","","0.1379","0.188","","","","","","1.055","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:54",""
"2022550","10.416","0.0006","6.8137","0.0004","19.69","0.002","90","","99.691","0.006","90","","1377.49","0.18","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0758","0.0367","","","0.0837","0.0998","","","","","","1.036","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022551","10.3807","0.0007","6.743","0.0005","19.605","0.003","90","","99.757","0.008","90","","1352.4","0.2","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0337","","","0.077","0.0921","","","","","","1.034","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022552","10.3374","0.0018","6.629","0.003","19.466","0.004","90","","99.78","0.008","90","","1314.6","0.7","299.7","","299.7","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1377","0.0486","","","0.089","0.1093","","","","","","1.05","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022553","10.3045","0.0006","6.5805","0.0004","19.408","0.002","90","","99.823","0.006","90","","1296.74","0.17","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0317","","","0.0723","0.0851","","","","","","1.033","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022554","10.276","0.0005","6.5173","0.0003","19.3323","0.0019","90","","99.826","0.005","90","","1275.73","0.15","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0586","0.0327","","","0.0774","0.0886","","","","","","1.081","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022555","10.2411","0.0011","6.4507","0.0006","19.247","0.004","90","","99.913","0.013","90","","1252.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1102","0.0461","","","0.0947","0.1225","","","","","","1.059","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022556","10.2225","0.0008","6.4019","0.0005","19.203","0.003","90","","99.864","0.008","90","","1238.1","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0772","0.0392","","","0.0836","0.1015","","","","","","1.038","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022557","10.1831","0.0009","6.3399","0.0005","19.111","0.004","90","","99.868","0.011","90","","1215.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0922","0.0487","","","0.124","0.15","","","","","","1.042","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022558","10.1864","0.0008","6.3323","0.0005","19.118","0.003","90","","99.822","0.009","90","","1215.1","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0821","0.0426","","","0.0948","0.1118","","","","","","1.053","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022559","10.1302","0.0004","6.2215","0.0003","18.955","0.0018","90","","99.899","0.005","90","","1176.85","0.13","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0664","0.0361","","","0.082","0.0969","","","","","","1.035","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022560","10.0953","0.0004","6.1527","0.0003","18.8502","0.0018","90","","99.934","0.005","90","","1153.29","0.13","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0361","","","0.0794","0.0962","","","","","","1.07","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022561","10.0607","0.0006","6.0918","0.0004","18.733","0.003","90","","99.951","0.007","90","","1130.8","0.2","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0637","0.0383","","","0.0909","0.1069","","","","","","1.108","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022562","10.0326","0.0006","6.0553","0.0004","18.571","0.003","90","","100.029","0.007","90","","1111","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0366","","","0.088","0.1024","","","","","","1.092","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022563","10.0002","0.0005","6.0842","0.0003","18.352","0.002","90","","100.026","0.006","90","","1099.54","0.14","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0581","0.0332","","","0.075","0.086","","","","","","1.077","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022564","9.9832","0.0007","6.0752","0.0004","18.29","0.003","90","","100.005","0.009","90","","1092.4","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0699","0.0403","","","0.0995","0.116","","","","","","1.088","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022565","9.9663","0.0007","6.0642","0.0004","18.252","0.003","90","","100.025","0.009","90","","1086.3","0.2","273.15","","273.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0845","0.0496","","","0.12","0.14","","","","","","0.998","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2108926","9.5015","0.0006","11.992","0.0008","31.506","0.002","90","","95.785","0.006","90","","3571.6","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H18 N2 O5 S -","- C19 H18 N2 O5 S -","- C152 H144 N16 O40 S8 -","8","2","XK5087","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.","1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity","Acta Crystallographica Section B","2022","78","1","","","10.1107/S2052520621013093","","","0.71073","MoKα","","0.0966","0.0472","","","0.1059","0.1294","","","","","","1.011","","","","has coordinates,has Fobs","272269","2022-01-27","02:46:24",""
"2108927","7.2868","0.0004","10.6462","0.0005","11.5637","0.0006","87.896","0.004","76.578","0.004","87.155","0.004","871.2","0.08","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H18 N2 O5 S -","- C19 H18 N2 O5 S -","- C38 H36 N4 O10 S2 -","2","1","","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.","1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity","Acta Crystallographica Section B","2022","78","1","","","10.1107/S2052520621013093","","","0.71073","MoKα","","0.0619","0.057","","","0.1733","0.1802","","","","","","1.056","","","","has coordinates,has Fobs","272269","2022-01-27","02:46:25",""
"2108928","11.7438","0.0005","15.8026","0.0007","12.5832","0.0005","90","","100.074","0.001","90","","2299.22","0.17","140","","140","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H9 N17 O18 -","- C10 H9 N17 O18 -","- C40 H36 N68 O72 -","4","1","YV5003","Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong","A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000245","","","0.71073","MoKα","","0.055","0.0424","","","0.0956","0.1047","","","","","","1.043","","","","has coordinates,has Fobs","273190","2022-03-01","02:43:51",""
"2108929","4.5226","0.0006","4.5226","0.0006","4.5226","0.0006","90","0.012","90","0.012","90","0.012","92.5","0.02","440","5","440","5","","","","","","","","3","P m -3 m","-P 4 2 3","221","caesium nitrate","caesium nitrate","","- Cs N O3 -","- Cs N1.0002 O2.9994 -","- Cs N1.0002 O2.9994 -","1","0.0208333","","Fábry, Jan; Kučeráková, Monika; Dušek, Michal; Buixaderas, Elena; Hlinka, Jiří","Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001135","","x-ray","0.71073","MoKα","","0.022","0.0144","","","0.0543","0.0588","","","","2.18","2.18","1.87","","","","has coordinates,has Fobs","273689","2022-03-15","02:44:00",""
"2108930","9.8195","0.0004","9.8992","0.0004","16.2764","0.0007","90","","94.985","0.002","90","","1576.17","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H16 N O3 P -","- C18 H16 N O3 P -","- C72 H64 N4 O12 P4 -","4","1","AW5064","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0649","0.0436","","","0.092","0.1002","","","","","","1.051","","","","has coordinates,has Fobs","273718","2022-03-16","02:56:36",""
"2108931","8.4356","0.0002","9.2086","0.0002","11.2129","0.0002","79.719","0.001","86.293","0.001","73.677","0.001","822.39","0.03","100.15","","100.15","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0292","0.0252","","","0.0581","0.0593","","","","","","1.053","","","","has coordinates,has Fobs","273718","2022-03-16","02:56:56",""
"2108932","8.4547","0.0002","9.2155","0.0002","11.0953","0.0002","79.742","0.001","86.939","0.001","72.784","0.001","812.55","0.03","100","2","99.95","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C36 H30 Cl2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0299","0.0289","","","0.0794","0.0803","","","","","","1.056","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:00",""
"2108933","8.4777","0.0006","9.2823","0.0006","11.4187","0.0008","79.545","0.003","85.778","0.003","75.12","0.003","853.67","0.1","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C36 H30 I2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0259","0.0238","","","0.0567","0.0575","","","","","","1.092","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:11",""
"2108934","10.0639","0.0001","10.2306","0.0001","10.5227","0.0002","107.907","0.001","95.159","0.001","118.01","0.001","874.05","0.02","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0356","0.0287","","","0.0624","0.0656","","","","","","1.04","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:14",""
"2108935","9.6702","0.0009","18.1551","0.0017","10.1914","0.001","90","","110.184","0.006","90","","1679.4","0.3","100","2","100.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C72 H60 Cl4 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0748","0.0588","","","0.1491","0.1593","","","","","","1.045","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108936","35.0174","0.0017","7.3265","0.0003","12.927","0.0005","90","","90","","90","","3316.5","0.2","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C18 H15 F N O3 P -","- C18 H15 F N O3 P -","- C144 H120 F8 N8 O24 P8 -","8","2","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.1147","0.0638","","","0.1316","0.1569","","","","","","0.972","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108937","10.06","0.0002","10.4577","0.0002","10.6104","0.0002","109.098","0.001","95.734","0.001","116.967","0.001","898.35","0.03","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C36 H30 I2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.044","0.0358","","","0.055","0.0575","","","","","","1.064","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108938","24.8534","0.0005","7.2695","0.0001","19.7913","0.0004","90","","103.346","0.001","90","","3479.16","0.11","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C144 H120 Br8 N8 O24 P8 -","8","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0569","0.0388","","","0.0817","0.0874","","","","","","1.026","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108939","10.3815","0.0002","9.3201","0.0002","17.813","0.0003","90","","90.725","0.001","90","","1723.39","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C72 H60 Cl4 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0635","0.0475","","","0.1095","0.1163","","","","","","1.04","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108940","10.1285","0.0007","9.148","0.0007","17.8798","0.0014","86.225","0.003","90.171","0.003","91.354","0.003","1652.6","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 F N O3 P -","- C18 H15 F N O3 P -","- C72 H60 F4 N4 O12 P4 -","4","2","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.1305","0.0761","","","0.1902","0.2262","","","","","","1.025","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108941","25.2005","0.0005","7.3428","0.0002","19.8275","0.0004","90","","103.083","0.001","90","","3573.69","0.14","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C144 H120 I8 N8 O24 P8 -","8","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0291","0.0258","","","0.0582","0.0595","","","","","","1.063","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108942","10.1665","0.0006","9.3374","0.0005","17.5495","0.001","90","","94.912","0.002","90","","1659.83","0.16","100","2","99.95","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C72 H56 F8 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0786","0.049","","","0.0881","0.0981","","","","","","1.031","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:17",""
"2108943","9.2189","0.0006","10.0245","0.0007","10.0445","0.0007","68.276","0.003","84.831","0.003","69.889","0.003","809.02","0.1","100","2","100.25","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C36 H28 F4 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0767","0.0461","","","0.0901","0.1003","","","","","","1.056","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:17",""
"2108944","14.2169","0.0017","3.76791","0.00022","13.7214","0.0015","90","","102.298","0.014","90","","718.16","0.13","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone, alpha-phase","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","RA5106","Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U.","Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001500","powder diffraction","","1.54056","CuKα~1~","","0.02618","","","","","","","","4.402","","","","","","","has coordinates,has Fobs","273773","2022-03-18","02:53:21",""
"2108945","3.7718","0.0011","6.4792","0.0018","15.774","0.0049","93.744","0.026","92.189","0.021","100.918","0.019","377.2","0.19","300","","300","","","","","","","","","5","P -1","-P 1","2","2,9-Dichloro-quinacridone, Pigment Red 202, alpha-phase","2,9-Dichloroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase","","- C20 H10 Cl2 N2 O2 -","- C20 H10 Cl2 N2 O2 -","- C20 H10 Cl2 N2 O2 -","1","0.5","RA5106","Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U.","Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001500","powder diffraction","","1.54056","CuKα~1~","","0.190794","","","","","","","","1.135","","","","","","","has coordinates,has Fobs","273773","2022-03-18","02:53:22",""
"2108946","8.7976","0.0003","14.331","0.007","7.986","0.0003","90","","96.276","0.003","90","","1000.8","0.5","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","XK5091","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1129","0.0849","","","0.2291","0.2643","","","","","","1.093","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:19",""
"2108947","8.7885","0.0004","14.26","0.008","8.0361","0.0004","90","","96.465","0.004","90","","1000.7","0.6","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1273","0.0886","","","0.2202","0.2491","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108948","8.672","0.007","14.14","0.12","8.197","0.01","90","","97.39","0.08","90","","997","9","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.2857","0.1553","","","0.4174","0.4823","","","","","","1.302","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108949","8.485","0.002","13.72","0.03","8.568","0.002","90","","99.15","0.02","90","","985","2","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1602","0.1046","","","0.2849","0.3304","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108950","8.444","0.0004","13.728","0.009","8.5839","0.0004","90","","99.365","0.004","90","","981.8","0.6","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.0812","0.0586","","","0.146","0.1629","","","","","","1.065","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108951","8.782","0.006","14.117","0.0009","7.9575","0.0005","90","","96.241","0.018","90","","980.7","0.7","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1262","0.0635","","","0.1313","0.1574","","","","","","1.043","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108952","8.785","0.007","14.1121","0.001","7.9525","0.0006","90","","96.26","0.02","90","","980","0.8","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1366","0.0621","","","0.1412","0.1744","","","","","","1.058","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108953","8.7518","0.001","14.129","0.0014","7.9658","0.0009","90","","96.24","0.03","90","","979.17","0.19","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1297","0.0637","","","0.157","0.1806","","","","","","1.055","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108954","8.7","0.05","14.11","0.008","7.995","0.005","90","","96.57","0.14","90","","975","6","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.2232","0.0836","","","0.231","0.308","","","","","","0.916","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:21",""
"2108955","8.48","0.05","13.582","0.007","8.538","0.005","90","","99.2","0.17","90","","971","6","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.3058","0.1398","","","0.3225","0.4046","","","","","","0.975","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:23",""
"2108956","7.7242","0.0008","9.0042","0.0001","13.3769","0.0001","92.44","0.004","96.223","0.004","112.469","0.003","851.09","0.09","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H36 N2 O24 -","- C32 H36 N2 O24 -","- C32 H36 N2 O24 -","1","0.5","","Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon","π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001457","","","0.71073","MoKα","","0.0309","0.0227","","","0.0284","0.0292","","","","","","1.333","","","","has coordinates,has Fobs","274056","2022-03-29","01:36:40",""
"2108957","52.879","0.0014","52.879","0.0014","5.36308","0.00013","90","","90","","120","","12987.1","0.6","298","","298","","","","","","","","","3","R -3 :H","-R 3","148","<i>N</i>,<i>N</i>',<i>N</i>''-Tributyldiindolocarbazole","5,8,14-Tributyldiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole","","- C36 H39 N3 -","- C36 H39 N3 -","- C648 H702 N54 -","18","1","AW5063","Vilche, Anna; Bujaldón, Roger; Alcobé, Xavier; Velasco, Dolores; Puigjaner, Cristina","Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first <i>N</i>,<i>N</i>',<i>N</i>''-trialkyldiindolocarbazole","Acta Crystallographica Section B","2022","78","2","253","260","10.1107/S2052520622001858","powder diffraction","","1.5418","Cukα","","","","","","","","","0.0354","4.0539","","","","","","","has coordinates","274413","2022-04-07","01:45:24",""
"2108958","20.6752","0.0012","3.7474","0.0001","25.1061","0.0015","90","0.003","111.624","0.006","90","0.003","1808.28","0.18","95","0.1","95","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H14 N4 O2 S -","- C24 H14 N4 O2 S -","- C96 H56 N16 O8 S4 -","4","1","","Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A.","A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties","Acta Crystallographica Section B","2022","78","2","261","269","10.1107/S2052520622001846","","x-ray","0.71073","MoKα","","0.0767","0.0388","","","0.0391","0.0427","","","","1.77","1.77","1.42","","","","has coordinates,has Fobs","274414","2022-04-07","01:45:57",""
"2108959","20.7891","0.0016","3.8267","0.0002","25.145","0.002","90","0.005","111.747","0.007","90","0.005","1858","0.2","295","0.1","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H14 N4 O2 S -","- C24 H14 N4 O2 S -","- C96 H56 N16 O8 S4 -","4","1","","Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A.","A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties","Acta Crystallographica Section B","2022","78","2","261","269","10.1107/S2052520622001846","","x-ray","0.71073","MoKα","","0.0936","0.0372","","","0.0364","0.0417","","","","1.64","1.64","1.23","","","","has coordinates,has Fobs","274414","2022-04-07","01:45:58",""
"2108960","12.08917","0.00015","12.08917","0.00015","12.08917","0.00015","90","","90","","90","","1766.81","0.04","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Ho0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Ho0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Ho6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0146","0.0137","","","0.0285","0.0288","","","","","","1.359","","","","has coordinates","274908","2022-05-05","01:44:41",""
"2108961","12.0516","0.0004","12.0516","0.0004","12.0516","0.0004","90","","90","","90","","1750.39","0.1","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Lu6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0543","0.0539","","","0.142","0.1425","","","","","","1.859","","","","has coordinates","274908","2022-05-05","01:44:42",""
"2108962","12.0703","0.0003","12.0703","0.0003","12.0703","0.0003","90","","90","","90","","1758.55","0.08","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Lu6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0138","0.0135","","","0.0293","0.0294","","","","","","1.444","","","","has coordinates","274908","2022-05-05","01:44:42",""
"2108963","11.8862","0.0003","13.1419","0.0003","18.8884","0.0004","90","","90","","90","","2950.51","0.12","298.15","","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","glycyrrhetinic acid isopropyl ester","","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0443","0.0387","","","0.1026","0.114","","","","","","1.076","","","","has coordinates,has Fobs","274909","2022-05-05","01:45:49",""
"2108964","13.1807","0.0003","13.2466","0.0004","17.2198","0.0005","90","","90","","90","","3006.57","0.14","298","2","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","glycyrrhetinic acid isopropyl ester","","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0565","0.0544","","","0.1619","0.1656","","","","","","1.051","","","","has coordinates,has disorder","274909","2022-05-05","01:45:49",""
"2108965","13.02432","0.00014","12.99238","0.00013","16.69407","0.00019","90","","90","","90","","2824.92","0.05","298.15","","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C32 H50 O4 -","- C32 H50 O4 -","- C128 H200 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0411","0.0394","","","0.1038","0.106","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","274909","2022-05-05","01:45:50",""
"2108966","12.9136","0.0002","13.7752","0.0003","18.7441","0.0004","90","","90","","90","","3334.34","0.11","298.15","","298.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C36 H57 N O5 -","- C36 H57 N O5 -","- C144 H228 N4 O20 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54178","CuKα","","0.0411","0.0374","","","0.0961","0.1004","","","","","","1.036","","","","has coordinates,has Fobs","274909","2022-05-05","01:45:50",""
"2108967","6.9129","0.0001","6.4872","0.0001","11.2465","0.0002","90","","90.4816","0.0015","90","","504.336","0.014","80","","80","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0292","0.0267","","","0.0734","0.075","","","","","","1.0223","","","","has coordinates","275356","2022-05-12","01:39:44",""
"2108968","6.9146","0.0001","6.4963","0.0001","11.252","0.0002","90","","90.49","0.0014","90","","505.414","0.014","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0286","0.0261","","","0.0699","0.0714","","","","","","1.0533","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108969","6.9165","0.0001","6.5072","0.0001","11.2575","0.0002","90","","90.4987","0.0013","90","","506.648","0.014","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0303","0.0279","","","0.0731","0.0748","","","","","","1.0408","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108970","6.9184","0.0001","6.5187","0.0001","11.2646","0.0002","90","","90.5108","0.0013","90","","508.002","0.014","140","","140","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0327","0.0299","","","0.077","0.0793","","","","","","1.0395","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108971","6.9209","0.0001","6.5336","0.0001","11.2726","0.0002","90","","90.5215","0.0014","90","","509.708","0.014","164","","164","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0342","0.0309","","","0.0809","0.0833","","","","","","1.0397","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108972","6.9254","0.0001","6.5582","0.0001","11.2866","0.0002","90","","90.5441","0.0013","90","","512.593","0.014","200","","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0377","0.0334","","","0.088","0.0917","","","","","","1.0317","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108973","6.9303","0.0001","6.5873","0.0001","11.3017","0.0003","90","","90.5672","0.0015","90","","515.92","0.017","240","","240","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0442","0.0387","","","0.1059","0.1106","","","","","","1.0134","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108974","6.935","0.0001","6.619","0.0001","11.3172","0.0002","90","","90.5886","0.0016","90","","519.463","0.014","280","","280","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0696","0.0574","","","0.1682","0.1874","","","","","","1.0455","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108975","6.9413","0.0001","6.6532","0.0002","11.3353","0.0003","90","","90.608","0.002","90","","523.46","0.02","320","","320","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0952","0.0774","","","0.2052","0.2402","","","","","","1.0429","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108976","6.9484","0.0001","6.6942","0.0002","11.3547","0.0004","90","","90.618","0.002","90","","528.12","0.03","360","","360","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.1182","0.0949","","","0.2478","0.287","","","","","","1.0073","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108977","7.3806","0.0002","7.3806","0.0002","31.5783","0.0016","90","","90","","120","","1489.71","0.09","257","2","257","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0424","0.0422","","","0.1227","0.123","","","","","","1.234","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:04",""
"2108978","7.3869","0.0003","7.3869","0.0003","31.2243","0.0014","90","","90","","120","","1475.53","0.11","152","2","152","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0517","0.0487","","","0.1349","0.1407","","","","","","1.093","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:05",""
"2108979","7.4091","0.0004","7.4091","0.0004","31.216","0.002","90","","90","","120","","1484.02","0.15","83","2","83","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0952","0.0863","","","0.227","0.2432","","","","","","1.138","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:05",""
"2108980","10.321","0.003","15.231","0.004","15.663","0.004","82.73","0.006","80.201","0.005","71.847","0.006","2298.4","1.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H54 F12 I2 P2 -","- C42 H54 F12 I2 P2 -","- C84 H108 F24 I4 P4 -","2","1","","Zheng, Dan Ni; Szell, Patrick M. J.; Khiri, Safaa; Ovens, Jeffrey S.; Bryce, David L.","Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus···iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622004322","","","0.71073","MoKα","","0.2034","0.1226","","","0.163","0.1922","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","275737","2022-06-02","02:11:07",""
"2108981","12.3686","0.0002","12.3686","0.0002","21.1962","0.0004","90","","90","","120","","2808.21","0.08","293","2","293","2","","","","","","","","5","P -3","-P 3","147","","","","- C6 H24 Co2 N6 O15 -","- C6 H24 Co2 N6 O15 -","- C36 H144 Co12 N36 O90 -","6","1","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0474","0.0318","","","0.0795","0.0843","","","","","","1.058","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:54",""
"2108982","7.56","0.0002","9.7304","0.0003","11.9386","0.0003","84.368","0.001","87.579","0.001","70.534","0.001","823.99","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H18 Ir2 N6 O12 -","- C6 H18 Ir2 N6 O12 -","- C12 H36 Ir4 N12 O24 -","2","1","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0274","0.0221","","","0.0544","0.0557","","","","","","1.006","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:55",""
"2108983","10.2003","0.0008","10.2003","0.0008","29.408","0.004","90","","90","","120","","2649.9","0.5","150","2","150","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H30 Co Ir2 K3 N6 O30 -","- C12 H18 Co Ir2 K3 N6 O30 -","- C36 H54 Co3 Ir6 K9 N18 O90 -","3","0.166667","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0205","0.0184","","","0.0417","0.0424","","","","","","1.111","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:57",""
"2108984","12.05","0.008","8.11","0.003","31.47","0.018","90","","92.48","0.03","90","","3073","3","100","2","100","","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C68 H67 N4 O18 Zn2 -","- C68 H67 N4 O18 Zn2 -","- C136 H134 N8 O36 Zn4 -","2","0.5","LO5107","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.82612","synchrotron","","0.1011","0.0912","","","0.2343","0.2468","","","","","","1.068","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:27",""
"2108985","13.9887","0.0007","6.891","0.0002","14.3405","0.0007","90","","109.51","0.005","90","","1303","0.11","298","2","298.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H32 Cu N2 O12 -","- C22 H32 Cu N2 O12 -","- C44 H64 Cu2 N4 O24 -","2","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","x-ray","0.71073","MoKα","","0.0448","0.0376","","","0.0882","0.0939","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","275739","2022-06-02","02:16:28",""
"2108986","11.279","0.003","5.5252","0.0009","17.45","0.003","90","","96.84","0.02","90","","1079.7","0.4","298.5","","298.5","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 Cu N2 O8 -","- C22 H24 Cu N2 O8 -","- C44 H48 Cu2 N4 O16 -","2","0.5","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.71073","MoKα","","0.1085","0.0584","","","0.125","0.1515","","","","","","1.036","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:28",""
"2108987","7.245","0.0017","7.251","0.0012","16.014","0.003","91.685","0.011","97.664","0.007","112.798","0.008","765.6","0.3","100","2","100","","","","","","","","","5","P 1","P 1","1","","","","- C34 H34 Cu N2 O9 -","- C34 H34 Cu N2 O9 -","- C34 H34 Cu N2 O9 -","1","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.79986","synchrotron","","0.0613","0.06","","","0.157","0.1589","","","","","","1.042","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:28",""
"2108988","13.9687","0.0007","6.8845","0.0003","14.3443","0.0007","90","","109.401","0.005","90","","1301.13","0.11","298","2","298.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H32 Cu N4 O9 -","- C22 H32 Cu N4 O9 -","- C44 H64 Cu2 N8 O18 -","2","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","x-ray","0.71073","MoKα","","0.0887","0.0783","","","0.2122","0.2307","","","","","","1.086","","","","has coordinates","275739","2022-06-02","02:16:28",""
"2108989","9.5638","0.0001","9.5638","0.0001","7.579","0.0001","90","","90","","120","","600.349","0.012","90","0.1","90","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0112","0.0112","","","0.0296","0.0296","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:33",""
"2108990","9.5635","0.0001","9.5635","0.0001","7.5823","0.0001","90","","90","","120","","600.572","0.012","199.99","0.19","199.99","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0113","0.0113","","","0.0303","0.0303","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108991","9.5642","0.0001","9.5642","0.0001","7.5883","0.0001","90","","90","","120","","601.136","0.012","293","0.11","293","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0122","0.0122","","","0.0321","0.0321","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108992","9.565","0.0001","9.565","0.0001","7.5972","0.0001","90","","90","","120","","601.941","0.012","399.97","0.16","399.97","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0123","0.0122","","","0.0293","0.0294","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108993","9.5665","0.0001","9.5665","0.0001","7.5911","0.0001","90","","90","","120","","601.647","0.012","293","","293","","","","","","","","","4","R 3 2 :H","R 3 2""","155","","","","- B4 Fe3 O12 Sm -","- B4 Fe3 O12 Sm -","- B12 Fe9 O36 Sm3 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0091","0.0091","","","0.0263","0.0263","","","","1.02","1.02","1.02","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108994","10.4613","0.0003","31.2244","0.0008","12.2241","0.0003","90","","104.45","0.003","90","","3866.66","0.18","295","2","295","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Bis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-ium-4-yl)-1,4-dihydroquinoline-3-carboxylato]copper(II) sulfate heptahydrate,","","- C32 H50 Cu F2 N6 O17 S -","- C32 H49 Cu F2 N6 O17 S -","- C128 H196 Cu4 F8 N24 O68 S4 -","4","1","","Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique","Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003766","","","1.5418","CuKα","","0.0688","0.0472","","","0.122","0.1421","","","","","","1.005","","","","has coordinates,has Fobs","275741","2022-06-02","02:18:27",""
"2108995","7.3063","0.0003","10.8907","0.0005","16.4396","0.0005","90","","90.67","0.003","90","","1308.02","0.09","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitroimide)dinitratocopper(II)","","- C16 H26 Cu N8 O14 S2 -","- C16 H26 Cu N8 O14 S2 -","- C32 H52 Cu2 N16 O28 S4 -","2","0.5","","Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique","Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003766","","x-ray","0.71073","MoKα","","0.0605","0.0431","","","0.0935","0.1033","","","","","","1.058","","","","has coordinates,has Fobs","275741","2022-06-02","02:18:28",""
"2108996","16.0117","0.0009","9.6657","0.0009","17.4382","0.0009","90","","101.948","0.007","90","","2640.3","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H16 N2 O5 -","- C12 H16 N2 O5 -","- C96 H128 N16 O40 -","8","1","LO5096","Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.","Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003900","","","0.71073","MoKα","","0.0724","0.0426","","","0.095","0.1086","","","","","","1.027","","","","has coordinates","275742","2022-06-02","02:19:20",""
"2108997","14.3254","0.001","8.7613","0.0007","11.4085","0.0008","90","","112.48","0.008","90","","1323.07","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 N2 O5 -","- C12 H16 N2 O5 -","- C48 H64 N8 O20 -","4","1","","Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.","Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003900","","","0.71073","MoKα","","0.0702","0.0593","","","0.1648","0.1751","","","","","","1.103","","","","has coordinates,has Fobs","275742","2022-06-02","02:19:24",""
"2108998","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","0","103.842","0.002","90","0","244.63","0.03","100","","100","","","","","","","","see text","3","P 1 21/c 1","-P 2ybc","14","oxalic","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan","X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate","Acta Crystallographica Section B","2022","78","3 Part 1","397","415","10.1107/S2052520622004103","","","0.317295","","","0.018","0.018","","0.0226","0.0226","0.0226","0.0306","","1.3431","1.3431","1.3431","1.3431","","","","has coordinates,has disorder","275936","2022-06-09","01:52:32",""
"2108999","3.5885","0.0009","6.7605","0.0017","22.434","0.006","90","","92.748","0.008","90","","543.6","0.2","10","","10","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","SO5076","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0773","0.0432","","","0.0479","0.0502","","","","2.03","2.03","1.72","","","","has coordinates","275937","2022-06-09","01:56:56",""
"2109000","3.633","0.001","6.753","0.002","22.546","0.005","90","","92.39","0.02","90","","552.7","0.3","122","","122","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0759","0.0368","","","0.0456","0.0477","","","","2.48","2.48","1.97","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109001","14.3433","0.0009","3.6086","0.0002","10.6023","0.0007","90","","100.982","0.001","90","","538.72","0.06","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0376","0.0333","","","0.0462","0.0467","","","","2.86","2.86","2.69","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109002","14.328","0.0003","3.633","0.0013","10.628","0.0017","90","","101.169","0.007","90","","542.7","0.2","122","","122","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0661","0.037","","","0.0558","0.0567","","","","3.35","3.35","2.73","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109003","7.1818","0.0007","3.6295","0.0004","10.6533","0.0011","90","","106.377","0.001","90","","266.43","0.05","10","","10","","","","","","","","","4","P 1 c 1","P -2yc","7","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.04","0.037","","","0.0419","0.0423","","","","2.04","2.04","1.98","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109004","7.173","0.0017","3.65","0.0013","10.686","0.002","90","","106.487","0.017","90","","268.27","0.13","122","","122","","","","","","","","","4","P 1 c 1","P -2yc","7","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0942","0.0474","","","0.0524","0.0545","","","","2.24","2.24","1.81","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109005","5.1026","0.0006","5.7083","0.0007","9.8487","0.0012","97.526","0.004","98.499","0.003","106.564","0.004","267.37","0.06","10","","10","","","","","","","","","4","P -1","-P 1","2","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0818","0.0517","","","0.0575","0.0603","","","","2.2","2.2","1.89","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109006","5.128","0.0014","5.708","0.0012","9.857","0.004","97.45","0.03","98.04","0.03","106.55","0.02","269.45","0.15","122","","122","","","","","","","","","4","P -1","-P 1","2","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.054","0.0397","","","0.0635","0.0647","","","","2.85","2.85","2.6","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109007","16.8658","0.0005","9.3282","0.0003","3.63523","0.0001","90","","90","","90","","571.92","0.03","298","","298","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- H2 O8 V3 -","- H2 O8 V3 -","- H8 O32 V12 -","4","0.5","","Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone","Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006473","powder diffraction","","1.5482","ConstantWavelengthNeutronDiffraction","","","","","","","","","4.6453","","","","","","","","has coordinates,has Fobs","276888","2022-07-23","03:43:47",""
"2109008","16.879","0.0012","9.3325","0.0005","3.64357","0.00019","90","","90","","90","","573.95","0.06","298","","298","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- H2 Mo0.15 O8 V2.85 -","- H2 Mo0.15692 O8 V2.84308 -","- H8 Mo0.62768 O32 V11.3723 -","4","0.5","","Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone","Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006473","powder diffraction","","","'CuKα","","","","","","","","","7.0756","","","","","","","","has coordinates,has Fobs","276888","2022-07-23","03:43:48",""
"2109009","7.1158","0.0002","13.118","0.0003","14.9298","0.0004","91.25","0.002","91.505","0.002","99.452","0.002","1373.75","0.06","130","2","130","2","","","","","","","","3","P 1","P 1","1","methyl ester of oleanolic acid","","","- C31 H50 O3 -","- C31 H50 O3 -","- C62 H100 O6 -","2","2","RM5063","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0314","0.0313","","","0.084","0.0842","","","","","","1.033","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:18",""
"2109010","7.1484","0.0001","13.3087","0.0003","15.0523","0.0003","92.456","0.002","94.221","0.002","98.518","0.002","1410.28","0.05","130","2","130.15","","","","","","","","","3","P 1","P 1","1","ethyl ester of oleanolic acid","","","- C32 H52 O3 -","- C32 H52 O3 -","- C64 H104 O6 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0353","0.0349","","","0.0924","0.0927","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:19",""
"2109011","7.1965","0.0002","13.3283","0.0002","15.0866","0.0003","92.599","0.001","94.416","0.002","98.623","0.002","1424.08","0.05","130","2","130.15","","","","","","","","","3","P 1","P 1","1","","","","- C32 H50.57 O4 -","- C32 H50.568 O4 -","- C64 H101.136 O8 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0397","0.039","","","0.1001","0.1008","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:19",""
"2109012","7.1971","0.0002","13.5381","0.0003","15.4611","0.0004","94.146","0.002","96.768","0.002","96.674","0.002","1480.16","0.07","130","2","130","2","","","","","","","","3","P 1","P 1","1","isopropyl ester of oleanolic acid","","","- C33 H54 O3 -","- C33 H54 O3 -","- C66 H108 O6 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0335","0.0326","","","0.0843","0.0854","","","","","","1.029","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:19",""
"2109013","6.8066","0.0001","12.8648","0.0002","17.883","0.0003","90","","94.885","0.001","90","","1560.25","0.04","130","2","130.15","","","","","","","","","3","P 1 21 1","P 2yb","4","","benzyl ester of oleanolic acid","","- C37 H54 O3 -","- C37 H54 O3 -","- C74 H108 O6 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.035","0.0331","","","0.0832","0.0852","","","","","","1.027","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109014","6.7857","0.0002","13","0.0003","17.8671","0.0004","90","","94.87","0.002","90","","1570.44","0.07","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","benzyl ester of 11-keto oleanolic acid","","","- C37 H52 O4 -","- C37 H52 O4 -","- C74 H104 O8 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0319","0.0311","","","0.08","0.0808","","","","","","1.025","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109015","6.8841","0.0001","12.2006","0.0001","17.7696","0.0002","90","","89.794","0.001","90","","1492.46","0.03","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","n-butyl ester of oleanolic acid","","","- C34 H56 O3 -","- C34 H56 O3 -","- C68 H112 O6 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0343","0.0332","","","0.0874","0.0884","","","","","","1.044","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109016","12.1308","0.0005","12.7614","0.0003","20.027","0.0004","90","","90","","90","","3100.3","0.16","130","2","130.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","n-butyl ester of 11-keto oleanolic acid","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0779","0.075","","","0.2132","0.216","","","","","","1.115","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:20",""
"2109017","10.7032","0.0001","16.2471","0.0002","17.3698","0.0003","90","","90","","90","","3020.54","0.07","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","n-butyl ester of 11-keto oleanolic acid","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0375","0.0364","","","0.0996","0.1009","","","","","","1.027","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109018","10.3008","0.0002","16.2751","0.0002","17.6374","0.0002","90","","90","","90","","2956.85","0.08","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","iso-butyl ester of oleanolic acid","","","- C34 H56 O3 -","- C34 H56 O3 -","- C136 H224 O12 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0356","0.034","","","0.0868","0.0892","","","","","","1.035","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109019","10.3043","0.0002","16.1852","0.0003","17.627","0.0004","90","","90","","90","","2939.78","0.1","130","2","130.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.039","0.0359","","","0.0887","0.0913","","","","","","1.054","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109020","20.4487","0.0009","7.4362","0.0002","20.4513","0.0009","90","","119.953","0.006","90","","2694.5","0.2","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","mimetite","","","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16 Pb6.66667 -","- As24 Cl8 O96 Pb40 -","6","3","TQ5003","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0717","0.0551","","","0.119","0.1288","","","","","","1.075","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:15",""
"2109021","10.2378","0.0003","20.4573","0.0007","7.4457","0.0002","90","","90","","120.039","0.005","1349.96","0.1","288","2","288","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","mimetite","","","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16.1067 Pb6.65733 -","- As12 Cl4 O48.32 Pb19.972 -","3","0.75","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0465","0.0394","","","0.0837","0.0861","","","","","","1.138","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109022","10.2398","0.0004","20.4774","0.0009","7.4554","0.0003","90","","90","","119.981","0.006","1354.1","0.13","273","2","273","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","mimetite","","","- As3 Cl O12 Pb5 -","- As3 Cl O12 Pb5 -","- As12 Cl4 O48 Pb20 -","4","1","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0411","0.0318","","","0.0683","0.0714","","","","","","1.05","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109023","10.2552","0.0003","20.4913","0.0006","7.4576","0.0002","90","","90","","119.993","0.002","1357.29","0.07","288","2","288","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","","mimetite","- As2 Cl0.67 O8 Pb3.33 -","- As2 Cl0.666667 O8 Pb3.33333 -","- As12 Cl4 O48 Pb20 -","6","1.5","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0426","0.0327","","","0.0745","0.078","","","","","","1.056","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109024","10.2544","0.0004","20.5052","0.0007","7.4568","0.0002","90","","90","","119.971","0.005","1358.26","0.1","353","2","353","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","","mimetite","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16 Pb6.66667 -","- As12 Cl4 O48 Pb20 -","3","0.75","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0395","0.0289","","","0.0658","0.0688","","","","","","1.079","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109025","10.2722","0.0003","10.2722","0.0003","7.4537","0.0003","90","","90","","120","","681.13","0.04","393","2","393","2","","","","","","","","4","P 63/m","-P 6c","176","mimetite","","","- As3 Cl O12 Pb5 -","- As3 Cl O12 Pb5 -","- As6 Cl2 O24 Pb10 -","2","0.166667","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0317","0.0265","","","0.0581","0.0594","","","","","","1.145","","","","has coordinates","276890","2022-07-23","03:48:16",""
"2109026","7.9341","0.0003","8.014","0.0003","15.3431","0.0006","90","","91.259","0.001","90","","975.34","0.06","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C21 H18 N4 O2 Pb S -","- C21 H18 N4 O2 Pb S -","- C42 H36 N8 O4 Pb2 S2 -","2","1","LO5101","Mahmoudi, Ghodrat; García-Santos, Isabel; Pittelkow, Michael; Kamounah, Fadhil S.; Zangrando, Ennio; Babashkina, Maria G.; Frontera, Antonio; Safin, Damir A.","The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative","Acta Crystallographica Section B","2022","78","4","685","694","10.1107/S2052520622005789","","","0.71073","MoKα","","0.0157","0.0146","","","0.033","0.0336","","","","","","1.045","","","","has coordinates,has Fobs","276974","2022-07-28","01:45:36",""
"2109027","9.7872","0.001","8.4868","0.0005","7.407","0.007","90","","100.43","0.03","90","","605.1","0.6","298","2","298","2","0","","0","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","XK5096","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1044","0.0567","","","0.1269","0.165","","","","","","1.093","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:09",""
"2109028","9.7823","0.0009","8.4929","0.0005","7.412","0.007","90","","100.44","0.03","90","","605.6","0.6","298","2","298","2","10000","","10000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.098","0.0576","","","0.1321","0.1526","","","","","","1.059","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:18",""
"2109029","9.7272","0.0009","8.4963","0.0005","7.332","0.007","90","","100.45","0.03","90","","595.9","0.6","298","2","298","2","360000","","360000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2.66667 H10.6667 N1.33333 O6.66667 P1.33333 -","- C8 H32 N4 O20 P4 -","3","0.75","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0847","0.0512","","","0.1126","0.1313","","","","","","1.058","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:38",""
"2109030","9.6758","0.0008","8.4905","0.0004","7.306","0.005","90","","100.43","0.03","90","","590.3","0.4","293","2","293","2","510000","","510000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1044","0.06","","","0.1358","0.1738","","","","","","1.078","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:43",""
"2109031","9.6118","0.0008","8.4921","0.0004","7.251","0.005","90","","100.4","0.03","90","","582.1","0.4","293","2","293","2","880000","","880000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0926","0.0525","","","0.1197","0.1476","","","","","","1.078","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:45",""
"2109032","9.5551","0.0009","8.501","0.0005","7.182","0.006","90","","100.35","0.03","90","","573.9","0.5","293","2","293","2","1210000","","1210000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0972","0.0576","","","0.1291","0.1568","","","","","","1.051","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:51",""
"2109033","9.4961","0.0009","8.5028","0.0005","7.127","0.006","90","","100.38","0.03","90","","566","0.5","293","2","293","2","1630000","","1630000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0947","0.0554","","","0.1297","0.1607","","","","","","1.06","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:08",""
"2109034","9.4462","0.001","8.5075","0.0006","7.057","0.007","90","","100.46","0.03","90","","557.7","0.6","293","2","293","2","1940000","","1940000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0912","0.0533","","","0.1289","0.1522","","","","","","1.094","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:13",""
"2109035","9.3869","0.0008","8.5115","0.0004","6.98","0.005","90","","100.5","0.03","90","","548.3","0.4","293","2","293","2","","","2460000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2.66667 H10.6667 N1.33333 O6.66667 P1.33333 -","- C8 H32 N4 O20 P4 -","3","0.75","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0856","0.0511","","","0.1115","0.1325","","","","","","1.061","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:27",""
"2109036","9.3265","0.0008","8.5118","0.0005","6.889","0.006","90","","100.68","0.03","90","","537.4","0.5","293","2","293","2","3080000","","3080000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0855","0.0536","","","0.1166","0.1417","","","","","","1.095","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:39",""
"2109037","9.2779","0.0011","8.5031","0.0006","6.835","0.007","90","","100.76","0.04","90","","529.7","0.6","293","2","293","2","3600000","","3600000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0934","0.0558","","","0.1248","0.1444","","","","","","1.097","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:04",""
"2109038","9.2492","0.001","8.5144","0.0006","6.769","0.006","90","","100.94","0.03","90","","523.4","0.5","293","2","293","2","4060000","","4060000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0946","0.0516","","","0.1142","0.1335","","","","","","1.037","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:20",""
"2109039","9.2008","0.0008","8.5014","0.0005","6.745","0.005","90","","100.94","0.03","90","","518","0.4","293","2","293","2","4540000","","4540000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.117","0.0659","","","0.1507","0.1865","","","","","","1.154","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:45",""
"2109040","9.1703","0.001","8.4987","0.0005","6.695","0.006","90","","101.01","0.03","90","","512.2","0.5","293","2","293","2","5000000","","5000000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0993","0.057","","","0.1252","0.149","","","","","","1.039","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:03",""
"2109041","9.1302","0.0011","8.4972","0.0005","6.657","0.007","90","","101","0.04","90","","507","0.5","293","2","293","2","5520000","","5520000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1194","0.0672","","","0.1435","0.1774","","","","","","1.053","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:17",""
"2109042","9.1044","0.0014","8.4959","0.0008","6.628","0.009","90","","100.98","0.05","90","","503.3","0.7","293","2","293","2","6000000","","6000000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1258","0.0714","","","0.1586","0.189","","","","","","1.079","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:32",""
"2109043","9.07","0.0017","8.4856","0.0009","6.61","0.011","90","","100.98","0.06","90","","499.4","0.8","293","2","293","2","6520000","","6520000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1422","0.0752","","","0.1739","0.2197","","","","","","1.074","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:36",""
"2109044","16.4064","0.0014","8.7386","0.0009","14.8229","0.0014","90","","104.983","0.003","90","","2052.9","0.3","99.99","","99.99","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H30 N2 S -","- C23 H30 N2 S -","- C92 H120 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0435","0.0368","","","0.0899","0.0972","","","","","","1.032","","","","has coordinates,has Fobs","277574","2022-09-02","02:02:50",""
"2109045","17.4279","0.0004","15.2522","0.0004","31.0253","0.0007","90","","90","","90","","8247","0.3","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C23 H30 N2 Se -","- C23 H30 N2 Se -","- C368 H480 N32 Se16 -","16","2","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0517","0.0361","","","0.0721","0.0777","","","","","","1.027","","","","has coordinates,has Fobs","277574","2022-09-02","02:02:57",""
"2109046","13.0884","0.0006","12.976","0.0005","14.4293","0.0007","90","","113.028","0.002","90","","2255.32","0.18","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H33 N3 S -","- C25 H33 N3 S -","- C100 H132 N12 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0483","0.0383","","","0.0865","0.0956","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:02",""
"2109047","13.1365","0.0003","13.3024","0.0002","14.2478","0.0003","90","","113.156","0.0007","90","","2289.18","0.08","100","2","100.02","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H33 N3 Se -","- C25 H33 N3 Se -","- C100 H132 N12 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0332","0.0257","","","0.0563","0.0611","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:13",""
"2109048","7.9505","0.0004","8.5048","0.0004","18.2812","0.0009","81.04","0.003","89.926","0.002","85.125","0.002","1216.54","0.1","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 N2 S -","- C23 H30 I2 N2 S -","- C46 H60 I4 N4 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0405","0.0344","","","0.0696","0.0717","","","","","","1.121","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:16",""
"2109049","8.0282","0.0006","8.4305","0.0008","18.3525","0.0016","81.814","0.004","89.706","0.004","85.171","0.004","1225.08","0.18","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 N2 Se -","- C23 H30 I2 N2 Se -","- C46 H60 I4 N4 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0314","0.0229","","","0.0446","0.0491","","","","","","1.1","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:24",""
"2109050","8.3022","0.0009","11.351","0.0011","15.5656","0.0016","83.691","0.004","87.18","0.004","75.024","0.004","1408.1","0.3","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I4 N2 S -","- C23 H30 I4 N2 S -","- C46 H60 I8 N4 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0206","0.0172","","","0.0369","0.0392","","","","","","1.183","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2109051","11.0063","0.0007","22.9632","0.0014","11.1015","0.0006","90","","93.024","0.002","90","","2801.9","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H30 I4 N2 Se -","- C23 H30 I4 N2 Se -","- C92 H120 I16 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0753","0.0624","","","0.1194","0.1269","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:24",""
"2109052","8.4541","0.0004","8.5353","0.0004","22.0045","0.0011","93.258","0.002","90.198","0.002","98.032","0.002","1569.59","0.13","99.99","","99.99","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H32 Cl2 I4 N2 Se -","- C24 H32 Cl2 I4 N2 Se -","- C48 H64 Cl4 I8 N4 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0239","0.0193","","","0.0398","0.0426","","","","","","1.13","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109053","13.2501","0.0006","11.0708","0.0006","45.509","0.003","90","","96.722","0.002","90","","6629.8","0.6","100.01","","100.01","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H35 I5 N2 O Se -","- C26 H35 I5 N2 O Se -","- C208 H280 I40 N16 O8 Se8 -","8","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0772","0.067","","","0.1363","0.1419","","","","","","1.098","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109054","8.7838","0.0008","14.2194","0.0015","15.1418","0.0015","63.522","0.003","74.494","0.004","80.494","0.004","1628.9","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H41 I3 N2 O S -","- C29 H41 I3 N2 O S -","- C58 H82 I6 N4 O2 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0553","0.0331","","","0.057","0.0691","","","","","","1.195","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109055","8.8091","0.0005","14.2584","0.0008","15.1228","0.0009","63.952","0.002","74.061","0.002","81.113","0.002","1639.67","0.17","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H41 I3 N2 O Se -","- C29 H41 I3 N2 O Se -","- C58 H82 I6 N4 O2 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0329","0.0243","","","0.0466","0.0515","","","","","","1.142","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109056","7.6668","0.0005","16.8546","0.0011","22.3786","0.0015","90","","90","","90","","2891.8","0.3","100","","100","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C29 H30 F4 I2 N2 S -","- C29 H30 F4 I2 N2 S -","- C116 H120 F16 I8 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0288","0.0253","","","0.0554","0.0583","","","","","","1.104","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109057","8.208","0.0002","12.9974","0.0002","27.2463","0.0005","90","","90","","90","","2906.71","0.1","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H30 F4 I2 N2 S -","- C29 H30 F4 I2 N2 S -","- C116 H120 F16 I8 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0381","0.0313","","","0.06","0.0646","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109058","8.2583","0.0002","12.9953","0.0004","27.224","0.0007","90","","90","","90","","2921.65","0.14","99.99","","99.99","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H30 F4 I2 N2 Se -","- C29 H30 F4 I2 N2 Se -","- C116 H120 F16 I8 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0253","0.0219","","","0.0423","0.0443","","","","","","1.126","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109059","39.0981","0.0014","17.0474","0.0006","7.3957","0.0002","90","","94.344","0.001","90","","4915.2","0.3","99.99","","99.99","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C208 H240 F16 I8 N16 S8 -","4","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0412","0.0285","","","0.0529","0.0613","","","","","","1.159","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109060","39.058","0.004","17.2429","0.0014","7.4287","0.0006","90","","94.012","0.004","90","","4990.8","0.8","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","- C208 H240 F16 I8 N16 Se8 -","4","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0446","0.0312","","","0.0585","0.068","","","","","","1.237","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109061","7.502","0.0007","12.2475","0.0011","14.478","0.0013","104.905","0.003","95.822","0.003","104.609","0.003","1224.1","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0391","0.0296","","","0.0541","0.06","","","","","","1.133","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109062","7.5969","0.0004","12.1995","0.0007","14.4439","0.0008","104.613","0.0018","95.7464","0.0019","104.119","0.0018","1237.43","0.12","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0183","0.0168","","","0.0405","0.0414","","","","","","1.065","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109063","13.3377","0.0006","15.2129","0.0006","13.0613","0.0005","90","","109.998","0.001","90","","2490.41","0.18","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C104 H120 F8 I4 N8 S4 -","2","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.029","0.024","","","0.0518","0.0558","","","","","","1.095","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109064","39.226","0.004","7.9811","0.0009","30.341","0.004","90","","106.162","0.004","90","","9123.3","1.8","99.99","","99.99","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C87 H90 F9 I9 N6 S3 -","- C87 H90 F9 I9 N6 S3 -","- C348 H360 F36 I36 N24 S12 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0603","0.0533","","","0.1144","0.1171","","","","","","1.27","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109065","8.0412","0.0006","30.07","0.002","12.4774","0.001","90","","92.632","0.003","90","","3013.8","0.4","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H30 F3 I3 N2 Se -","- C29 H30 F3 I3 N2 Se -","- C116 H120 F12 I12 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0457","0.0306","","","0.0548","0.0635","","","","","","1.173","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:29",""
"2109066","7.8472","0.0005","16.1751","0.0013","21.7956","0.0019","90","","90","","90","","2766.5","0.4","100.01","","100.01","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C29 H30 F5 I N2 S -","- C29 H30 F5 I N2 S -","- C116 H120 F20 I4 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0369","0.0281","","","0.0565","0.0628","","","","","","1.117","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:29",""
"2109067","25.9292","0.0014","8.0709","0.0004","20.4309","0.0011","90","","113.037","0.002","90","","3934.6","0.4","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C76 H60 F25 I5 N4 Se2 -","- C76 H60 F25 I5 N4 Se2 -","- C152 H120 F50 I10 N8 Se4 -","2","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0277","0.0236","","","0.0512","0.0528","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109068","7.917","0.0006","11.6457","0.0008","15.0306","0.001","67.358","0.002","83.953","0.002","72.067","0.002","1216.73","0.15","99.99","","99.99","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 I2 N2 S -","- C24 H30 I2 N2 S -","- C48 H60 I4 N4 S2 -","2","1","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0362","0.0318","","","0.067","0.0704","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109069","7.9777","0.0005","11.7334","0.0007","15.0059","0.0009","67.54","0.002","82.671","0.002","71.632","0.002","1231.91","0.13","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H60 I4 N4 Se2 -","- C48 H60 I4 N4 Se2 -","- C48 H60 I4 N4 Se2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0341","0.0296","","","0.0612","0.065","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109070","10.149","0.0013","10.149","0.0013","6.7957","0.0018","90","","90","","120","","606.19","0.19","294","","294","","","","","","","","synthetic","4","P 63/m","-P 6c","176","","","","- Ca5 Cl O12 V3 -","- Ca5 Cl O12 V3 -","- Ca10 Cl2 O24 V6 -","2","0.166667","","Matsuura, Mimiko; Okudera, Hiroki","Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008095","powder diffraction","","0.71069","Mo-Kα","","","0.0188","","","","0.0178","","","","","","0.3924","","","","has coordinates,has Fobs","277758","2022-09-10","01:16:55",""
"2109071","9.5773","0.0005","9.5773","0.0005","6.8033","0.0006","90","","90","","120","","540.43","0.06","294","","294","","","","","","","","synthetic","5","P 63/m","-P 6c","176","","","","- Ca4.78 Cl0.78 Na0.22 O12 P3 -","- Ca4.78 Cl0.78 Na0.22 O12 P3 -","- Ca9.56 Cl1.56 Na0.44 O24 P6 -","2","0.166667","","Matsuura, Mimiko; Okudera, Hiroki","Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008095","powder diffraction","","0.71069","Mo-Kα","","","0.0269","","","","0.0286","","","","","","0.8593","","","","has coordinates,has Fobs","277758","2022-09-10","01:16:55",""
"2109073","8.6385","0.0001","6.6817","","11.6069","0.0001","90","","107.466","0.001","90","","639.061","0.01","100","0.11","100","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","cyanuric acid dihydrate","1,3,5-triazine-2,4,6-triol","","- C3 H7 N3 O5 -","- C3 H7 N3 O5 -","- C12 H28 N12 O20 -","4","0.5","PX5048","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","","0.71073","MoKα","","0.017","0.017","","","","0.034","","","","","","0.995","","","","has coordinates,has Fobs","278939","2022-11-04","02:48:41",""
"2109074","8.0808","0.0003","8.1662","0.0003","20.3821","0.0008","90","","90","","90","","1345","0.09","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","x-ray","0.71073","MoKα","","0.0301","0.0218","","","0.0436","0.0462","","","","","","0.939","","","","has coordinates,has Fobs","278939","2022-11-04","02:48:45",""
"2109075","8.1019","0.0013","8.1922","0.0013","20.442","0.003","90","","90","","90","","1356.8","0.4","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","triptycene","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","neutron","","neutron","","0.0629","0.0627","","","0.0987","0.0989","","","","4.38","4.38","4.39","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2109076","9.246","0.0014","12.2731","0.0018","3.0092","0.0005","90","","90","","90","","341.48","0.09","293","","293","","","","","","","","","6","P b a m","-P 2 2ab","55","","","","- Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3 -","- Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3 -","- Al0.4 B4 Fe1.8 Mg8.6 O20 Ti1.2 -","4","0.5","","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Cherosov, Mikhail A.; Bubnova, Rimma S.; Vagizov, Farit G.; Krzhizhanovskaya, Maria G.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe^2+^)~2~(Fe^3+^,Ti,Mg,Al)O~2~(BO~3~): an <i>in situ</i> temperature-dependent investigation (5 {łeq} <i>T</i> {łeq} 1650K)","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009349","","x-ray","0.71069","MoKα","","0.0601","0.0497","","","0.0679","0.069","","","","3.02","3.02","2.76","","","","has coordinates","278940","2022-11-04","02:49:47",""
"2109077","5.5329","0.0005","9.9018","0.001","7.0147","0.0007","90","","100.309","0.009","90","","378.1","0.06","140","0.1","140","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0272","0.0211","","","0.0416","0.0433","","","","","","1.044","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109078","5.5204","0.0005","9.8941","0.0008","6.9655","0.0006","90","","100.34","0.009","90","","374.27","0.06","120","0.1","120","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0277","0.022","","","0.0481","0.0506","","","","","","1.094","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109079","5.5087","0.0004","9.8814","0.0008","6.9315","0.0006","90","","100.379","0.008","90","","371.13","0.05","100","0.1","100","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0252","0.0211","","","0.0469","0.0484","","","","","","1.082","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109080","5.2831","0.0006","9.491","0.0009","6.5957","0.0006","90","","100.623","0.011","90","","325.05","0.06","295","2","295","2","","","1830000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0183","0.0163","","","0.0423","0.0425","","","","","","1.245","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109081","5.2524","0.0006","9.4479","0.0012","6.535","0.0006","90","","100.664","0.01","90","","318.69","0.06","295","2","295","2","","","2130000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0194","0.0189","","","0.0518","0.0521","","","","","","1.15","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109082","5.173","0.0008","9.3305","0.0018","6.3822","0.0009","90","","100.777","0.017","90","","302.61","0.09","295","2","295","2","","","3070000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0358","0.0314","","","0.0867","0.0892","","","","","","1.174","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:48",""
"2109083","5.107","0.003","9.206","0.007","6.285","0.003","90","","101.08","0.06","90","","290","0.3","295","2","295","2","","","3870000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0747","0.0584","","","0.129","0.1346","","","","","","1.226","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109084","5.85463","0.00016","10.1532","0.0003","7.2722","0.0002","90","","102.701","0.003","90","","421.71","0.02","140","0.1","140","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0123","0.0119","","","0.027","0.0272","","","","","","1.246","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109085","5.83962","0.00016","10.1442","0.0003","7.2368","0.0002","90","","102.705","0.003","90","","418.2","0.02","120","0.1","120","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0119","0.0115","","","0.0253","0.0254","","","","","","1.272","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109086","5.82719","0.00015","10.1348","0.0002","7.20284","0.00019","90","","102.711","0.003","90","","414.956","0.018","100","0.1","100","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0112","0.011","","","0.023","0.0231","","","","","","1.314","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109087","5.5767","0.0013","9.7073","0.0006","6.8424","0.0003","90","","102.262","0.01","90","","361.96","0.09","295","2","295","2","","","1880000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0268","0.0256","","","0.0682","0.0685","","","","","","1.256","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109088","5.5292","0.0009","9.6336","0.0007","6.7597","0.0002","90","","102.209","0.008","90","","351.92","0.06","295","2","295","2","","","2400000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0379","0.0375","","","0.1374","0.1378","","","","","","1.38","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109089","5.4696","0.0008","9.5403","0.0006","6.6492","0.0006","90","","102.28","0.013","90","","339.03","0.06","295","2","295","2","","","3180000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0355","0.0352","","","0.0968","0.0969","","","","","","1.324","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109090","5.4335","0.0011","9.4863","0.0007","6.584","0.0004","90","","102.191","0.012","90","","331.71","0.08","295","2","295","2","","","3620000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.027","0.0263","","","0.0696","0.07","","","","","","1.357","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109091","7.0381","0.0001","12.2643","0.0002","12.4636","0.0002","103.215","0.001","97.797","0.001","93.497","0.001","1032.92","0.03","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H21 Cl N4 O6 -","- C19 H21 Cl N4 O6 -","- C38 H42 Cl2 N8 O12 -","2","1","AW5075","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0752","0.0438","","","0.1047","0.1167","","","","","","1.056","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:14",""
"2109092","8.7472","0.0003","16.9734","0.0005","13.248","0.0004","90","","94.886","0.001","90","","1959.78","0.11","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 N3 O5 -","- C19 H23 N3 O5 -","- C76 H92 N12 O20 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0645","0.0512","","","0.1351","0.1445","","","","","","1.06","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:15",""
"2109093","6.9734","0.0003","11.254","0.0005","13.4029","0.0006","89.949","0.002","82.689","0.002","74.261","0.002","1003.55","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H25 N3 O4 -","- C21 H25 N3 O4 -","- C42 H50 N6 O8 -","2","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0492","0.0393","","","0.0992","0.1074","","","","","","1.035","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109094","6.9538","0.0003","18.9491","0.0008","15.9042","0.0007","90","","99.261","0.002","90","","2068.35","0.15","173","2","173","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 N5 O8 -","- C19 H21 N5 O8 -","- C76 H84 N20 O32 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0701","0.0539","","","0.1288","0.1395","","","","","","1.074","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109095","6.9773","0.0004","20.6482","0.0011","10.5035","0.0005","90","","98.764","0.002","90","","1495.56","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H20 N3 O4 -","- C14 H20 N3 O4 -","- C56 H80 N12 O16 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0533","0.0437","","","0.1045","0.1125","","","","","","1.027","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109096","6.8701","0.0003","12.1647","0.0006","12.1779","0.0006","101.13","0.002","92.818","0.002","105.005","0.002","959.26","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H22 N4 O6 -","- C19 H22 N4 O6 -","- C38 H44 N8 O12 -","2","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0579","0.045","","","0.12","0.1357","","","","","","1.071","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109097","8.5777","0.0005","17.5407","0.0009","13.22","0.0008","90","","96.605","0.002","90","","1975.86","0.19","133","2","133","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 N3 O6 -","- C19 H23 N3 O6 -","- C76 H92 N12 O24 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0425","0.0377","","","0.1009","0.1049","","","","","","0.993","","","","has coordinates","279169","2022-11-10","02:41:18",""
"2109098","41.7","0.002","8.2992","0.0004","12.9536","0.0008","90","","97.033","0.002","90","","4449.2","0.4","173","","173","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C45 H52 N6 O13 -","- C45 H52 N6 O13 -","- C180 H208 N24 O52 -","4","0.5","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","","0.71073","MoKα","","0.0704","0.056","","","0.1366","0.1502","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","279169","2022-11-10","02:41:18",""