# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-12T11:03:55+02:00
# 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 'IUCrJ') 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
"1513566","11.0104","0.0003","10.0398","0.0002","18.604","0.0004","90","","97.32","0.002","90","","2039.77","0.08","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude","Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole","IUCrJ","2014","1","2","110","118","10.1107/S2052252514002838","","","0.71073","MoKα","","0.0322","0.0321","","","0.0284","0.0284","","","","","","0.901","","","","has coordinates,has Fobs","176729","2020-10-21","18:00:00",""
"1513567","10.978","0.001","10.006","0.001","18.488","0.002","90","","97.223","0.004","90","","2014.7","0.3","35","","35","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude","Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole","IUCrJ","2014","1","2","110","118","10.1107/S2052252514002838","","","0.71073","MoKα","","0.0291","0.0257","","","0.0281","0.0281","","","","","","0.922","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513568","11.047","0.001","10.129","0.001","18.652","0.002","90","","97.223","0.003","90","","2070.5","0.4","70","","70","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude","Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole","IUCrJ","2014","1","2","110","118","10.1107/S2052252514002838","","","0.71073","MoKα","","0.0288","0.0288","","","0.0282","0.0282","","","","","","0.945","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513569","8.7711","0.0006","10.0113","0.001","12.0057","0.0009","67.978","0.008","78.03","0.006","69.224","0.008","910.38","0.15","100","","100","","","","","","","","see text","4","P -1","-P 1","2","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","1","0.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.0445","0.0392","","","0.0983","0.1021","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513570","9.2233","0.0003","36.2938","0.0012","16.5853","0.0005","90","","97.827","0.003","90","","5500.2","0.3","120","","120","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C264 H240 N36 O24 -","6","1.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.1052","0.0672","","","0.1407","0.1642","","","","","","1.034","","","","has coordinates,has Fobs","176729","2020-10-21","18:00:00",""
"1513572","9.0828","0.0003","12.3446","0.0004","16.6095","0.0004","90","","96.32","0.002","90","","1851","0.1","160","","160","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C88 H80 N12 O8 -","2","0.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.0737","0.0524","","","0.1348","0.1487","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513573","9.118","0.0003","12.3427","0.0004","16.64","0.0004","90","","96.381","0.003","90","","1861.08","0.1","200","","200","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C88 H80 N12 O8 -","2","0.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.0854","0.0582","","","0.1489","0.1677","","","","","","1.081","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513574","9.1938","0.0004","12.3828","0.0006","16.7311","0.0008","90","","96.358","0.004","90","","1893.04","0.15","296","","296","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C88 H80 N12 O8 -","2","0.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.1068","0.0647","","","0.182","0.2202","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513575","9.2118","0.0002","36.2075","0.0007","16.5458","0.0004","90","","97.923","0.002","90","","5465.9","0.2","100","","100","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C44 H40 N6 O4 -","- C44 H40 N6 O4 -","- C264 H240 N36 O24 -","6","1.5","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.0715","0.0503","","","0.1105","0.1214","","","","","","1.013","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513576","17.8201","0.0005","8.3288","0.0002","39.3222","0.0009","90","","91.901","0.002","90","","5833","0.3","100","","100","","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H16 N2 O2 -","- C17 H16 N2 O2 -","- C272 H256 N32 O32 -","16","4","","Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R.","Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters","IUCrJ","2014","1","1","8","18","10.1107/S2052252513024421","","x-ray","0.71073","MoKα","","0.1131","0.0731","","","0.1349","0.1516","","","","","","1.079","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1513577","26.127","0.009","26.127","0.009","3.7926","0.0009","90","","90","","90","","2588.9","1.4","150","2","150","2","","","","","","","","4","I 41/a :2","-I 4ad","88","3,4-dichlorophenol","","","- C6 H4 Cl2 O -","- C6 H4 Cl2 O -","- C96 H64 Cl32 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0544","0.0409","","","0.0896","0.0956","","","","","","1.076","","","","has coordinates,has Fobs","176729","2020-10-21","18:00:00",""
"1513578","26.186","0.008","26.186","0.008","3.8144","0.0008","90","","90","","90","","2615.6","1.3","200","2","200","2","","","","","","","","4","I 41/a :2","-I 4ad","88","3,4-dichlorophenol","","","- C6 H4 Cl2 O -","- C6 H4 Cl2 O -","- C96 H64 Cl32 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0583","0.0416","","","0.0991","0.1072","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513579","26.251","0.01","26.251","0.01","3.8524","0.0011","90","","90","","90","","2654.7","1.6","296","2","296","2","","","","","","","","4","I 41/a :2","-I 4ad","88","3,4-dichlorophenol","","","- C6 H4 Cl2 O -","- C6 H4 Cl2 O -","- C96 H64 Cl32 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0902","0.0504","","","0.1186","0.1402","","","","","","0.994","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513580","26.419","0.005","26.419","0.005","3.8824","0.0006","90","","90","","90","","2709.8","0.8","150","2","150","2","","","","","","","","5","I 41/a :2","-I 4ad","88","4-bromo-3-chlorophenol","","","- C6 H4 Br Cl O -","- C6 H4 Br Cl O -","- C96 H64 Br16 Cl16 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0423","0.0319","","","0.0596","0.0623","","","","","","1.153","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513581","26.465","0.005","26.465","0.005","3.9017","0.0006","90","","90","","90","","2732.7","0.8","200","2","200","2","","","","","","","","5","I 41/a :2","-I 4ad","88","4-bromo-3-chlorophenol","","","- C6 H4 Br Cl O -","- C6 H4 Br Cl O -","- C96 H64 Br16 Cl16 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0481","0.0342","","","0.0671","0.071","","","","","","1.09","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513582","26.65","0.03","26.65","0.03","3.965","0.003","90","","90","","90","","2816","5","296","2","296","2","","","","","","","","5","I 41/a :2","-I 4ad","88","4-bromo-3-chlorophenol","","","- C6 H4 Br Cl O -","- C6 H4 Br Cl O -","- C96 H64 Br16 Cl16 O16 -","16","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0755","0.0407","","","0.0727","0.0828","","","","","","1.056","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513583","11.457","0.003","4.1113","0.0009","15.233","0.004","90","","108.905","0.008","90","","678.8","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-bromo-4-chlorophenol","","","- C6 H4 Br Cl O -","- C6 H4 Br Cl O -","- C24 H16 Br4 Cl4 O4 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.046","0.036","","","0.0842","0.0891","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513584","11.222","0.018","4.263","0.007","15.81","0.03","90","","106.933","0.019","90","","724","2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-chloro-3-iodophenol","","","- C6 H4 Cl I O -","- C6 H4 Cl I O -","- C24 H16 Cl4 I4 O4 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0363","0.0305","","","0.075","0.1095","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513585","11.242","0.018","4.286","0.007","15.87","0.02","90","","107.016","0.018","90","","731.2","1.9","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-chloro-3-iodophenol","","","- C6 H4 Cl I O -","- C6 H4 Cl I O -","- C24 H16 Cl4 I4 O4 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0403","0.0333","","","0.0819","0.1126","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513586","11.26","0.02","4.321","0.008","15.88","0.03","90","","106.74","0.02","90","","740","2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-chloro-3-iodophenol","","","- C6 H4 Cl I O -","- C6 H4 Cl I O -","- C24 H16 Cl4 I4 O4 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0487","0.0385","","","0.0969","0.1238","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513587","11.169","0.002","4.2067","0.0008","14.911","0.003","90","","91.07","0.006","90","","700.5","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3,5-dibromophenol","","","- C6 H4 Br2 O -","- C6 H4 Br2 O -","- C24 H16 Br8 O4 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0707","0.0479","","","0.0973","0.1039","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513588","4.9531","0.0014","24.02","0.006","8.007","0.003","90","","118.88","0.02","90","","834.1","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,3,5-trichlorosalicylic acid","","","- C7 H3 Cl3 O3 -","- C7 H3 Cl3 O3 -","- C28 H12 Cl12 O12 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0501","0.0468","","","0.1336","0.1452","","","","","","1.107","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513589","4.9712","0.0014","24.094","0.005","8.0459","0.0019","90","","118.884","0.015","90","","843.8","0.4","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,3,5-trichlorosalicylic acid","","","- C7 H3 Cl3 O3 -","- C7 H3 Cl3 O3 -","- C28 H12 Cl12 O12 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0498","0.0457","","","0.1261","0.1394","","","","","","1.097","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513590","4.979","0.0011","24.298","0.006","8.0971","0.0017","90","","119.108","0.012","90","","855.9","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,3,5-trichlorosalicylic acid","","","- C7 H3 Cl3 O3 -","- C7 H3 Cl3 O3 -","- C28 H12 Cl12 O12 -","4","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0526","0.0464","","","0.1299","0.1464","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513591","3.8017","0.0008","6.1607","0.0012","14.208","0.003","92.417","0.007","94.718","0.007","92.286","0.007","331.03","0.12","150","2","150","2","","","","","","","","4","P -1","-P 1","2","4-chlorobenzoic acid","","","- C7 H5 Cl O2 -","- C7 H5 Cl O2 -","- C14 H10 Cl2 O4 -","2","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0385","0.0347","","","0.0957","0.0977","","","","","","1.105","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513592","3.8208","0.0007","6.1785","0.0012","14.209","0.003","92.591","0.007","94.866","0.007","91.978","0.007","333.63","0.11","200","2","200","2","","","","","","","","4","P -1","-P 1","2","4-chlorobenzoic acid","","","- C7 H5 Cl O2 -","- C7 H5 Cl O2 -","- C14 H10 Cl2 O4 -","2","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0424","0.0369","","","0.0963","0.0997","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513593","3.8686","0.0013","6.227","0.002","14.243","0.005","92.794","0.007","95.149","0.007","91.493","0.006","341.2","0.2","296","2","296","2","","","","","","","","4","P -1","-P 1","2","4-chlorobenzoic acid","","","- C7 H5 Cl O2 -","- C7 H5 Cl O2 -","- C14 H10 Cl2 O4 -","2","1","","Mukherjee, Arijit; Desiraju, Gautam R.","Halogen bonds in some dihalogenated phenols: applications to crystal engineering","IUCrJ","2014","1","1","49","60","10.1107/S2052252513025657","","","0.71073","MoKα","","0.0464","0.0386","","","0.1002","0.1058","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1542771","19.0673","0.0006","9.8391","0.0002","20.5654","0.0006","90","","117.58","0.004","90","","3419.8","0.2","10","5","10","5","","","","","","","","9","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 B Cl F4 N2 O2 P2 Ru -","- C36 H30 B Cl F4 N2 O2 P2 Ru -","- C144 H120 B4 Cl4 F16 N8 O8 P8 Ru4 -","4","1","YC5003","Casaretto, Nicolas; Pillet, Sebastien; Bendeif, El Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Multiple light-induced NO linkage isomers in the dinitrosyl complex [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR analysis","IUCrJ","2015","2","1","35","44","10.1107/S2052252514023598","","","0.71073","MoKα","","0.0345","0.0275","","","0.0625","0.0663","","","","","","1.059","","","","has coordinates","178175","2020-10-21","18:00:00",""
"1542772","11.9247","0.0005","14.3066","0.0007","6.2444","0.0005","90","","90","","90","","1065.31","0.11","308","0.7","308","0.7","","","","","","","","5","P 21 21 2","P 2 2ab","18","Rochelle salt","Potassium sodium tartrate tetrahydrate","","- C4 H12 K Na O10 -","- C4 H12 K Na O10 -","- C16 H48 K4 Na4 O40 -","4","1","","Mo, Frode; Mathiesen, Ragnvald H.; Beukes, Jon Are; Vu, Khanh Minh","Rochelle salt ‒ a structural reinvestigation with improved tools. I. The high-temperature paraelectric phase at 308K","IUCrJ","2015","2","1","19","28","10.1107/S2052252514022155","","","0.60097","","","0.0371","0.0236","","","0.0579","0.0608","","","","","","0.997","","","","has coordinates","178176","2020-10-21","18:00:00",""
"1542773","10.6531","0.0007","11.2628","0.0007","14.4311","0.001","72.401","0.003","86.598","0.003","82.882","0.003","1637.3","0.19","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C61 H40 Ag4 F28 N4 O8 -","- C61 H40 Ag4 F28 N4 O8 -","- C61 H40 Ag4 F28 N4 O8 -","1","0.5","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0753","0.0649","","","0.1612","0.1673","","","","","","1.086","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542774","11.1146","0.0003","22.7107","0.0008","13.2046","0.0004","90","","111.785","0.002","90","","3095.07","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H18 Ag2 F14 N2 O4 -","- C28 H18 Ag2 F14 N2 O4 -","- C112 H72 Ag8 F56 N8 O16 -","4","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0619","0.0407","","","0.1029","0.1217","","","","","","1.048","","","","has coordinates","178177","2020-10-21","18:00:00",""
"1542775","11.375","0.0006","22.5963","0.001","13.346","0.0007","90","","113.472","0.002","90","","3146.5","0.3","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H18 Ag2 F14 N2 O4 -","- C28 H18 Ag2 F14 N2 O4 -","- C112 H72 Ag8 F56 N8 O16 -","4","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0825","0.0744","","","0.1842","0.1887","","","","","","1.117","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542776","27.578","0.003","9.267","0.001","21.211","0.002","90","","118.142","0.003","90","","4780","0.9","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H8 Ag2 F14 N2 O4 -","- C20 H8 Ag2 F14 N2 O4 -","- C160 H64 Ag16 F112 N16 O32 -","8","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.1218","0.0675","","","0.189","0.2299","","","","","","1.022","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542777","10.782","0.003","11.006","0.004","12.54","0.004","71.569","0.004","76.089","0.004","62.229","0.004","1241.4","0.7","173","2","173.15","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H8 Ag2 F14 N2 O4 -","- C20 H8 Ag2 F14 N2 O4 -","- C40 H16 Ag4 F28 N4 O8 -","2","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.1211","0.0804","","","0.2224","0.272","","","","","","1.051","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542778","10.6658","0.0015","11.2395","0.0014","14.325","0.002","72.054","0.002","86.608","0.003","83.149","0.003","1621.6","0.4","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C62.275 H42.55 Ag4 F28 N4 O8 -","- C62.275 H42.55 Ag4 F28 N4 O8 -","- C62.275 H42.55 Ag4 F28 N4 O8 -","1","0.5","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0997","0.0709","","","0.1833","0.2074","","","","","","1.0196","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542779","24.843","0.002","12.245","0.0011","15.7202","0.0014","90","","109.498","0.0016","90","","4507.9","0.7","295","2","295","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0522","0.0371","","","0.0898","0.0981","","","","","","1.01","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542780","24.746","0.002","12.2117","0.001","15.6525","0.0013","90","","109.192","0.001","90","","4467.2","0.6","170","2","170","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0433","0.0323","","","0.0845","0.0912","","","","","","1.046","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542781","24.817","0.013","12.241","0.007","15.714","0.008","90","","109.39","0.011","90","","4503","4","295","2","295","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0708","0.0573","","","0.1533","0.1662","","","","","","1.052","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542782","24.638","0.002","12.1718","0.001","15.5632","0.0013","90","","108.782","0.001","90","","4418.7","0.6","170","2","170","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0522","0.0448","","","0.1154","0.1224","","","","","","1.057","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542783","24.525","0.002","12.1433","0.0011","15.4964","0.0014","90","","108.492","0.001","90","","4376.8","0.7","95","2","95","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0419","0.0372","","","0.0966","0.1012","","","","","","1.032","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542784","9.076","0.0013","8.9616","0.0013","22.501","0.003","90","","93.554","0.007","90","","1826.6","0.4","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C39 H46 N6 O7 -","- C39 H46 N6 O7 -","- C78 H92 N12 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0824","0.0579","","","0.1202","0.1304","","","","","","1.036","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542785","15.831","0.002","9.3122","0.0013","20.211","0.003","90","","104.415","0.007","90","","2885.7","0.7","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H34 N4 O7 -","- C31 H34 N4 O7 -","- C124 H136 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1113","0.0628","","","0.1398","0.1626","","","","","","0.959","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542786","9.3506","0.0007","10.912","0.0008","13.002","0.001","76.798","0.005","84.048","0.006","81.58","0.006","1274.26","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N2 O9 -","- C27 H30 N2 O9 -","- C54 H60 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0684","0.0523","","","0.1426","0.1587","","","","","","0.929","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542787","9.3202","0.001","10.7538","0.0012","12.9869","0.0014","79.471","0.006","85.133","0.006","82.377","0.006","1266","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N2 O8 -","- C27 H30 N2 O8 -","- C54 H60 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0913","0.0698","","","0.187","0.2016","","","","","","1.055","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542788","9.8334","0.0007","10.7098","0.0008","13.079","0.0009","102.815","0.007","95.031","0.007","106.846","0.007","1268.3","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H26 N2 O9 -","- C29 H26 N2 O9 -","- C58 H52 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.045","0.04","","","0.1062","0.1097","","","","","","1.05","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542789","9.806","0.002","10.778","0.002","13.055","0.003","102.833","0.007","94.525","0.007","106.943","0.007","1271.6","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H18 N2 O8 -","- C29 H18 N2 O8 -","- C58 H36 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0952","0.0748","","","0.202","0.2137","","","","","","1.064","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542790","9.844","0.005","10.636","0.006","13.071","0.007","98.324","0.007","94.601","0.007","107.947","0.008","1276.9","1.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N3 O7 -","- C30 H22 N3 O7 -","- C60 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0523","0.0427","","","0.108","0.1137","","","","","","1.042","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542791","10.0222","0.0012","12.8756","0.0016","15.0597","0.0018","81.685","0.006","83.118","0.006","76.273","0.005","1860.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C45 H36 N6 O8 -","- C45 H36 N6 O8 -","- C90 H72 N12 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0606","0.0452","","","0.1221","0.1343","","","","","","0.876","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542792","10.1899","0.0009","11.6532","0.0011","13.0214","0.0012","97.351","0.007","95.446","0.007","115.237","0.008","1367.8","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O9 -","- C31 H28 N2 O9 -","- C62 H56 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0773","0.0511","","","0.1199","0.1323","","","","","","1.022","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542793","10.0381","0.0007","11.5707","0.0008","13.0194","0.0009","76.744","0.005","84.502","0.006","65.573","0.005","1340.13","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O8 -","- C31 H28 N2 O8 -","- C62 H56 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0843","0.0566","","","0.1447","0.1618","","","","","","1.033","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542794","9.9867","0.0015","11.2949","0.0017","13.04","0.002","79.558","0.006","85.192","0.006","66.082","0.005","1322.2","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H26 N3 O8 -","- C30 H26 N3 O8 -","- C60 H52 N6 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1143","0.0634","","","0.1516","0.1776","","","","","","1.021","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542795","18.0656","0.0011","11.6584","0.0006","16.661","0.001","90","","115.565","0.002","90","","3165.5","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H30 N4 O7 -","- C39 H30 N4 O7 -","- C156 H120 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0621","0.0468","","","0.1089","0.1188","","","","","","1.039","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542796","21.831","0.005","12.904","0.003","15.876","0.004","90","","101.912","0.007","90","","4376.1","1.8","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H20 N2 O7 -","- C27 H20 N2 O7 -","- C216 H160 N16 O56 -","8","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0992","0.0545","","","0.1287","0.1497","","","","","","1.05","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542797","9.8782","0.0008","11.5881","0.001","13.041","0.001","76.595","0.005","85.792","0.006","67.035","0.005","1336.8","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H30 N2 O8 -","- C31 H30 N2 O8 -","- C62 H60 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0744","0.0544","","","0.1357","0.1479","","","","","","1.042","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542798","20.028","0.003","10.5025","0.0013","16.5786","0.0018","90","","108.851","0.004","90","","3300.2","0.7","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H34 N4 O7 -","- C39 H34 N4 O7 -","- C156 H136 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0689","0.045","","","0.1007","0.1133","","","","","","1.043","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542799","13.3624","0.0004","10.554","0.0004","32.5542","0.001","90","","95.517","0.003","90","","4569.7","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 O7 -","- C27 H22 N2 O7 -","- C216 H176 N16 O56 -","8","2","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0818","0.053","","","0.1268","0.1499","","","","","","1.023","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542800","10.0918","0.0017","11.4244","0.0019","13.052","0.002","98.573","0.007","95.19","0.007","115.078","0.008","1327.7","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H26 N4 O8 -","- C29 H26 N4 O8 -","- C58 H52 N8 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1232","0.0898","","","0.2511","0.2647","","","","","","1.168","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542801","21.647","0.003","12.8623","0.0016","15.712","0.002","90","","101.543","0.007","90","","4286.2","1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H18 N4 O7 -","- C25 H18 N4 O7 -","- C200 H144 N32 O56 -","8","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0743","0.0517","","","0.1221","0.1362","","","","","","0.887","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542802","8.1859","0.0013","12.787","0.002","13.173","0.002","83.634","0.006","83.848","0.006","73.246","0.005","1308.1","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H26 N2 O9 -","- C31 H26 N2 O9 -","- C62 H52 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0697","0.0544","","","0.1369","0.1435","","","","","","1.075","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542803","8.416","0.003","12.297","0.004","13.111","0.004","87.1","0.006","84.103","0.006","73.503","0.005","1293.8","0.7","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O7 -","- C33 H22 N3 O7 -","- C66 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1894","0.0845","","","0.1788","0.2156","","","","","","0.987","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542804","9.9945","0.0003","13.4346","0.0004","17.822","0.0005","81.016","0.001","78.335","0.001","86.046","0.001","2313.09","0.12","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C58 H42 N7 O8 -","- C58 H42 N7 O8 -","- C116 H84 N14 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.069","0.0456","","","0.107","0.1203","","","","","","1.03","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542805","9.48","0.0007","11.2614","0.0009","13.5129","0.001","104.785","0.004","108.855","0.004","90.687","0.004","1312.95","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O8 -","- C33 H22 N3 O8 -","- C66 H44 N6 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0665","0.0456","","","0.1132","0.1226","","","","","","0.994","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542806","4.983","","15.381","","18.142","","112.21","","94.99","","94.92","","1271.77","","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O7 -","- C33 H22 N3 O7 -","- C66 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1155","0.0614","","","0.1293","0.1549","","","","","","0.966","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542807","9.8066","0.0009","10.4874","0.001","13.0073","0.0012","97.993","0.007","94.646","0.007","108.15","0.008","1247.8","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H21 N2 O7 S -","- C29 H21 N2 O7 S -","- C58 H42 N4 O14 S2 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0718","0.0526","","","0.1323","0.1421","","","","","","1.056","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542808","12.547","0.002","13.299","0.002","18.49","0.003","94.246","0.007","90.204","0.006","98.776","0.007","3040.5","0.8","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C69 H50 N6 O14 S6 -","- C69 H50 N6 O14 S6 -","- C138 H100 N12 O28 S12 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1023","0.0666","","","0.1658","0.1877","","","","","","1.029","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542809","9.974","","11.421","","13.009","","78.51","","85.22","","66.39","","1330.63","","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H20 N2 O7 S -","- C29.9999 H20 N2 O7 S1.003 -","- C59.9998 H40 N4 O14 S2.006 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1182","0.0679","","","0.1742","0.202","","","","","","1.042","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542810","12.664","","13.235","","22.191","","104.03","","96.59","","104.04","","3440.59","","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C90 H63 N6 O14 -","- C90 H63 N6 O14 -","- C180 H126 N12 O28 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1836","0.0804","","","0.1702","0.2131","","","","","","1.018","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542811","10.5919","0.0006","11.6067","0.0006","11.6919","0.0007","85.133","0.004","72.938","0.003","75.632","0.003","1331.01","0.13","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H24 N2 O7 -","- C34 H24 N2 O7 -","- C68 H48 N4 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0759","0.0501","","","0.125","0.14","","","","","","1.039","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542812","7.2731","0.0004","15.9052","0.001","12.7766","0.0006","90","","99.291","0.005","90","","1458.61","0.14","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H19 N3 O3 S -","- C12 H19 N3 O3 S -","- C48 H76 N12 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0508","0.0383","","","0.0932","0.0995","","","","","","1.017","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542813","7.302","0.0009","17.189","0.002","12.2835","0.0016","90","","106.76","0.002","90","","1476.3","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 N2 O3 S -","- C13 H20 N2 O3 S -","- C52 H80 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0699","0.0597","","","0.1353","0.1419","","","","","","1.092","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542814","7.1564","0.0013","13.369","0.002","15.276","0.003","90","","90","","90","","1461.5","0.4","297","2","297","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H17 Cl N2 O3 S -","- C12 H17 Cl N2 O3 S -","- C48 H68 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.2263","0.0896","","","0.0874","0.1141","","","","","","0.968","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542815","7.0957","0.0006","13.128","0.0013","15.3425","0.0018","90","","90","","90","","1429.2","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H19 N3 O3 S -","- C12 H19 N3 O3 S -","- C48 H76 N12 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1062","0.0529","","","0.0638","0.0796","","","","","","0.901","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542816","7.156","0.003","13.538","0.005","15.406","0.006","90","","90","","90","","1492.5","1","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H17 Br N2 O3 S -","- C12 H17 Br N2 O3 S -","- C48 H68 Br4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0557","0.0398","","","0.0858","0.0931","","","","","","1.025","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542817","5.3367","0.0006","15.9206","0.0017","16.07","0.003","90","","98.308","0.012","90","","1351","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1379","0.0645","","","0.093","0.1183","","","","","","1.019","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542818","9.8782","0.0006","14.172","0.0006","10.8753","0.0006","90","","112.85","0.007","90","","1403","0.15","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H17 Cl N2 O3 S -","- C12 H17 Cl N2 O3 S -","- C48 H68 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0454","0.0385","","","0.0975","0.1031","","","","","","1.093","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542819","7.07","0.0009","12.7624","0.0013","14.977","0.002","90","","90","","90","","1351.4","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1088","0.0777","","","0.1703","0.1806","","","","","","1.231","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542820","25.701","0.004","6.8096","0.0004","19.177","0.003","90","","127.4","0.02","90","","2666.2","0.9","297","2","297","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C11 H15 Cl N2 O3 S -","- C11 H15 Cl N2 O3 S -","- C88 H120 Cl8 N16 O24 S8 -","8","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.108","0.0595","","","0.1105","0.1344","","","","","","1.067","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542821","25.914","0.003","6.8687","0.0009","19.202","0.002","90","","126.873","0.002","90","","2734.2","0.6","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C11 H15 Br N2 O3 S -","- C11 H15 Br N2 O3 S -","- C88 H120 Br8 N16 O24 S8 -","8","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0468","0.0348","","","0.0877","0.0939","","","","","","1.029","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542822","5.21","0.003","8.449","0.004","16.104","0.008","82.894","0.008","82.798","0.008","81.772","0.008","692","0.6","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C24 H36 N4 O6 S2 -","2","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0734","0.0504","","","0.1391","0.1526","","","","","","1.042","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542823","10.521","0.002","13.7661","0.0012","10.3407","0.0016","90","","116.31","0.02","90","","1342.5","0.4","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H15 Cl N2 O3 S -","- C11 H15 Cl N2 O3 S -","- C44 H60 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0618","0.0435","","","0.1052","0.1144","","","","","","0.983","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542824","7.1043","0.0005","12.7937","0.001","14.0302","0.0016","90","","90","","90","","1275.2","0.2","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H16 N2 O3 S -","- C11 H16 N2 O3 S -","- C44 H64 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0543","0.0466","","","0.1138","0.1201","","","","","","1.059","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542825","19.6786","0.0011","22.7703","0.0013","14.8344","0.0009","90","","104.147","0.001","90","","6445.5","0.6","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,3,6,8-tetrakis(2,6-dimethyl-4-(?-carboxy)methoxyphenyl)pyrene","","- C65 H67 Mn2 N3 O17 -","- C65 H67 Mn2 N3 O17 -","- C260 H268 Mn8 N12 O68 -","4","1","","Bajpai, Alankriti; Mukhopadhyay, Arindam; Krishna, Manchugondanahalli Shivakumar; Govardhan, Savitha; Moorthy, Jarugu Narasimha","A fluorescent paramagnetic Mn metal‒organic framework based on semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and explosive nitroaromatics","IUCrJ","2015","2","5","552","562","10.1107/S2052252515012506","","","0.71073","MoKα","","0.1754","0.1062","","","0.278","0.3136","","","","","","1.047","","","","has coordinates","178182","2020-10-21","18:00:00",""
"1542826","28.172","0.005","4.935","0.001","10.375","0.002","90","","90.3","0.01","90","","1442.4","0.5","120","","120","","","","","","","","Synthesized by Lee Brooks, Keele University","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-7-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.82","Synchrotron","","0.0853","0.0852","","0.0804","0.0804","0.0804","","","","","","0.9344","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1542827","18.43381","0.00043","7.175975","0.000086","11.02071","0.00026","90","","101.974","0.0028","90","","1426.1","0.05","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-13-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542828","16.00237","0.00029","7.154313","0.000081","12.40169","0.00026","90","","109.825","0.0015","90","","1335.67","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-11-methylheptacosane","","- C28 H58 -","- C28 H58 -","- C56 H116 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.79975","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542829","16.0129","0.00024","7.14458","0.000071","14.09635","0.00026","90","","118.06","0.00096","90","","1423.14","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-11-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80025","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542830","21.44393","0.00075","4.937406","0.000076","12.34557","0.0004","90","","105.625","0.0015","90","","1258.81","0.06","80","","80","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylpentacosane","","- C26 H54 -","- C26 H54 -","- C52 H108 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80025","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542831","23.4884","0.0013","4.93921","0.0001","12.33521","0.00059","90","","109.295","0.0024","90","","1350.68","0.1","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylheptacosane","","- C28 H58 -","- C28 H58 -","- C56 H116 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542832","25.6203","0.0018","4.93638","0.00018","12.32668","0.00091","90","","112.448","0.004","90","","1440.84","0.16","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542833","27.78145","0.00044","4.933812","0.00004","12.38987","0.00021","90","","115.68","0.00077","90","","1530.52","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylhentriacontane","","- C32 H66 -","- C32 H66 -","- C64 H132 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","269087","2021-09-10","11:46:11",""
"1542834","28.09291","0.00037","4.932501","0.000029","10.36893","0.00012","90","","90.4059","0.00059","90","","1436.77","0.03","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-7-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","178183","2020-10-21","18:00:00",""
"1542835","11.216","0.006","8.214","0.006","14.073","0.012","90","","128.86","0.03","90","","1009.6","1.3","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 O4 -","- C11 H12 O4 -","- C44 H48 O16 -","4","1","","Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R.","Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion","IUCrJ","2015","2","6","653","660","10.1107/S2052252515017297","","","0.71073","MoKα","","0.0465","0.0434","","","0.1236","0.1267","","","","","","1.081","","","","has coordinates","178184","2020-10-21","18:00:00",""
"1542836","5.54","0.004","8.259","0.005","11.281","0.009","83.61","0.02","83.275","0.017","74.48","0.02","492.2","0.6","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H24 O8 -","- C22 H24 O8 -","- C22 H24 O8 -","1","0.5","","Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R.","Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion","IUCrJ","2015","2","6","653","660","10.1107/S2052252515017297","","","0.71073","MoKα","","0.0447","0.039","","","0.1072","0.1252","","","","","","1.126","","","","has coordinates","178184","2020-10-21","18:00:00",""
"1542837","21.1854","0.0015","7.0826","0.0005","10.0747","0.0007","90","","98.208","0.002","90","","1496.2","0.18","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C17 H15 B F2 O4 -","- C17 H15 B F2 O4 -","- C68 H60 B4 F8 O16 -","4","0.5","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","","0.71073","MoKα","","0.0359","0.0327","","","0.0924","0.0948","","","","","","1.081","","","","has coordinates","178185","2020-10-21","18:00:00",""
"1542838","8.0234","0.0007","9.0901","0.0008","10.7916","0.0008","75.514","0.007","80.766","0.007","69.797","0.008","712.78","0.11","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H13 B F2 O3 -","- C16 H13 B F2 O3 -","- C32 H26 B2 F4 O6 -","2","1","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","x-ray","0.71073","MoKα","","0.0779","0.0566","","","0.1235","0.1362","","","","","","1.04","","","","has coordinates","178185","2020-10-21","18:00:00",""
"1542839","28.575","0.004","7.0402","0.0009","10.3208","0.0013","90","","102.92","0.003","90","","2023.7","0.5","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 B F2 O2 -","- C23 H27 B F2 O2 -","- C92 H108 B4 F8 O8 -","4","0.5","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","","0.71073","MoKα","","0.0413","0.0348","","","0.0946","0.1003","","","","","","1.0546","","","","has coordinates","178185","2020-10-21","18:00:00",""
"1542840","11.9406","0.0016","21.3081","0.0019","5.103","0.0014","92.373","0.015","93.003","0.016","85.308","0.017","1291.3","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACM-CPR","","","- C27 H29 Cl N2 O7 -","- C27 H29 Cl N2 O7 -","- C54 H58 Cl2 N4 O14 -","2","1","","Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir","Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt","IUCrJ","2014","1","2","136","150","10.1107/S2052252514004229","powder diffraction","","1.5418","CuKα","","","","","","","","","0.0784","1.1753","","","","","","","has coordinates,has Fobs","213152","2020-10-21","18:00:00",""
"1542841","11.89","0.0008","4.9621","0.0003","21.4281","0.0014","90","","90.663","0.006","90","","1264.16","0.14","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","ACM-INA","","","- C27 H24 Cl N3 O7 -","- C27 H24 Cl N3 O7 -","- C54 H48 Cl2 N6 O14 -","2","1","","Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir","Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt","IUCrJ","2014","1","2","136","150","10.1107/S2052252514004229","","","0.71073","MoKα","","0.1248","0.0679","","","0.0795","0.0974","","","","","","1.042","","","","has coordinates,has Fobs","213153","2020-10-21","18:00:00",""
"1542842","16.959","0.006","4.7993","0.0015","17.285","0.005","90","","113.55","0.04","90","","1289.7","0.8","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C28 H25 Cl N2 O8 -","- C28 H24 Cl N2 O8 -","- C56 H48 Cl2 N4 O16 -","2","1","","Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir","Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt","IUCrJ","2014","1","2","136","150","10.1107/S2052252514004229","","","0.71073","MoKα","","0.1999","0.0882","","","0.0964","0.1435","","","","","","0.998","","","","has coordinates,has Fobs","213154","2020-10-21","18:00:00",""
"1542843","21.7202","0.0015","5.0077","0.0014","11.8457","0.0017","90","","93.954","0.013","90","","1285.4","0.4","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C27 H24 Cl N3 O7 -","- C27 H24 Cl N3 O7 -","- C54 H48 Cl2 N6 O14 -","2","1","","Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir","Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt","IUCrJ","2014","1","2","136","150","10.1107/S2052252514004229","powder diffraction","","1.5418","CuKα","","","","","","","","","0.0607","2.0013","","","","","","","has coordinates,has Fobs","213155","2020-10-21","18:00:00",""
"1542844","7.3994","0.0015","25.6703","0.0019","5.8254","0.0017","90.162","0.017","98.598","0.016","98.315","0.019","1082.2","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACM-PPZ","","","- C46 H46 Cl2 N4 O12 -","- C46 H46 Cl2 N4 O12 -","- C46 H46 Cl2 N4 O12 -","1","0.5","","Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir","Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt","IUCrJ","2014","1","2","136","150","10.1107/S2052252514004229","powder diffraction","","1.5418","CuKα","","","","","","","","","0.0595","1.6423","","","","","","","has coordinates,has Fobs","213156","2020-10-21","18:00:00",""
"1542845","7.0243","0.0014","9.4152","0.0018","10.928","0.002","82.75","0.006","79.147","0.006","76.703","0.005","688.2","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H9 Cl4 N O -","- C12 H9 Cl4 N O -","- C24 H18 Cl8 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0417","0.0322","","","0.0802","0.0836","","","","","","1.088","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542846","6.9676","0.0007","21.336","0.002","9.1861","0.001","90","","99.139","0.007","90","","1348.3","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H9 Cl4 N O -","- C12 H9 Cl4 N O -","- C48 H36 Cl16 N4 O4 -","4","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0395","0.033","","","0.0815","0.0846","","","","","","1.087","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542847","7.0572","0.0006","15.4665","0.0013","13.2112","0.0011","90","","98.98","0.007","90","","1424.3","0.2","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C48 H32 Cl20 N4 O4 -","4","2","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0276","0.0256","","","0.055","0.0558","","","","","","1.057","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542848","22.638","0.005","7.2553","0.0011","18.013","0.003","90","","90.767","0.009","90","","2958.3","0.9","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C96 H64 Cl40 N8 O8 -","8","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0957","0.0925","","","0.2002","0.2015","","","","","","1.206","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542849","7.0681","0.0006","9.5008","0.0008","11.4095","0.0009","85.402","0.006","83.071","0.006","71.211","0.005","719.36","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H7 Cl5 N O -","- C12 H7 Cl5 N O -","- C24 H14 Cl10 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0705","0.0642","","","0.1448","0.1496","","","","","","1.037","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542850","7.0562","0.0015","9.373","0.002","11.11","0.002","83.358","0.006","79.173","0.006","76.588","0.005","700","0.2","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H9 Br Cl3 N O -","- C12 H9 Br Cl3 N O -","- C24 H18 Br2 Cl6 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0493","0.0394","","","0.0935","0.0978","","","","","","1.037","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542851","7.083","0.003","9.354","0.004","11.456","0.005","84.118","0.007","79.555","0.007","76.553","0.007","724.5","0.5","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H9 Cl3 I N O -","- C12 H9 Cl3 I N O -","- C24 H18 Cl6 I2 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0311","0.0276","","","0.0593","0.0697","","","","","","1.119","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542852","7.107","0.002","9.498","0.003","11.827","0.003","85.425","0.006","81.804","0.006","71.851","0.005","750.4","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H7 Cl4 I N O -","- C12 H7 Cl4 I N O -","- C24 H14 Cl8 I2 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0541","0.0475","","","0.1202","0.1235","","","","","","1.199","","","","has coordinates,has disorder","178187","2020-10-21","18:00:00",""
"1542853","7.851","0.005","11.865","0.007","14.891","0.008","90","","106.79","0.03","90","","1328","1.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H9 Cl4 N O -","- C12 H9 Cl4 N O -","- C48 H36 Cl16 N4 O4 -","4","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0443","0.0416","","","0.1336","0.1436","","","","","","1.139","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542854","7.208","0.009","9.333","0.01","10.884","0.013","99.035","0.014","107.107","0.006","102.219","0.01","664.8","1.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H9 Cl4 N O -","- C12 H9 Cl4 N O -","- C24 H18 Cl8 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0452","0.0422","","","0.1161","0.139","","","","","","1.144","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542855","7.1441","0.0008","9.3027","0.001","11.8726","0.0013","77.966","0.005","74.889","0.005","77.979","0.005","735.06","0.14","150","","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0417","0.0371","","","0.0964","0.0992","","","","","","1.094","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542856","7.206","0.0008","9.2558","0.001","11.3203","0.0012","99.693","0.007","99.616","0.007","101.387","0.007","713.76","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0281","0.0252","","","0.0649","0.0665","","","","","","1.074","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542857","24.698","0.002","5.1072","0.0005","20.6682","0.0019","90","","99.673","0.012","90","","2570","0.4","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0428","0.0385","","","0.1053","0.1085","","","","","","1.097","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542858","12.41","0.015","5.124","0.006","20.06","0.02","90","","92.901","0.014","90","","1274","2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C56 H56 N8 O16 -","4","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0607","0.0476","","","0.1336","0.1689","","","","","","1.141","","","","has coordinates","178187","2020-10-21","18:00:00",""
"1542859","4.76","0.002","11.501","0.006","12.539","0.006","77.081","0.006","86.975","0.006","81.302","0.006","661.2","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 N2 O5 -","- C14 H14 N2 O5 -","- C28 H28 N4 O10 -","2","1","BI5032","Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.","Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals","IUCrJ","2014","1","4","228","239","10.1107/S2052252514012081","","","0.71073","MoKα","","0.0503","0.0402","","","0.1021","0.1083","","","","","","1.035","","","","has coordinates","194547","2020-10-21","18:00:00",""
"1542860","12.6641","0.0014","26.23","0.003","35.269","0.004","90","","90","","90","","11716","2","293","2","293","2","","","","","","","","5","P b c m","-P 2c 2b","57","","","","- C44 H40 Ag2 N12 O8 -","- C44 H40 Ag2 N12 O8 -","- C352 H320 Ag16 N96 O64 -","8","1","","Jiang, Ji-Jun; He, Jian-Rong; Lü, Xing-Qiang; Wang, Da-Wei; Li, Guo-Bi; Su, Cheng-Yong","Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal‒organic solid solution","IUCrJ","2014","1","5","318","327","10.1107/S2052252514015966","","","0.71073","MoKα","","0.1714","0.1008","","","0.2135","0.2328","","","","","","1.015","","","","has coordinates,has disorder","178188","2020-10-21","18:00:00",""
"1542861","6.4005","0.0006","26.426","0.003","35.016","0.003","90","","90","","90","","5922.6","1","293","2","293","2","","","","","","","","6","I b a m","-I 2 2c","72","","","","- C24 H20 Ag F3 N6 O11 -","- C24 H20 Ag F3 N6 O11 -","- C192 H160 Ag8 F24 N48 O88 -","8","0.5","","Jiang, Ji-Jun; He, Jian-Rong; Lü, Xing-Qiang; Wang, Da-Wei; Li, Guo-Bi; Su, Cheng-Yong","Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal‒organic solid solution","IUCrJ","2014","1","5","318","327","10.1107/S2052252514015966","","","0.71073","MoKα","","0.1297","0.0907","","","0.1745","0.1991","","","","","","1.117","","","","has coordinates,has disorder","178188","2020-10-21","18:00:00",""
"1543051","11.58792","0.00019","12.2101","0.0002","5.25364","0.0001","90","","90.5649","0.0007","90","","743.3","0.02","293","2","293","2","","","","","","","","3","P 21/n","-P 2yn","14","cis-inositol","cis-1,2,3,4,5,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.351","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543052","14.1313","0.0002","11.0757","0.0002","9.36191","0.00018","90","","90","","90","","1465.27","0.05","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","cis-inositol","cis-1,2,3,4,5,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C48 H96 O48 -","8","1","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.299","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543053","14.01476","0.00014","11.03782","0.00011","9.33193","0.00012","90","","90","","90","","1443.58","0.03","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","cis-inositol","cis-1,2,3,4,5,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C48 H96 O48 -","8","2","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.21","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543054","11.8577","0.0003","7.01486","0.00016","8.68032","0.00019","90","","90","","90","","722.03","0.03","293","2","293","2","","","","","","","","3","P c a 21","P 2c -2ac","29","myo-inositol","cis-1,2,3,5-trans-4,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.174","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543055","6.86637","0.00011","9.12272","0.00014","6.21914","0.000098","90","","106.596","0.00059","90","","373.338","0.01","293","2","293","2","","","","","","","","3","P 21","P 2yb","4","D-(+)-chiro-inositol","cis-1,2,4-trans-3,5,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C12 H24 O12 -","2","","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.377","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543056","10.1435","0.0006","8.1542","0.0004","8.6239","0.0004","90","","92.3556","0.0015","90","","712.7","0.07","293","2","293","2","","","","","","","","3","P 21/c","-P 2ybc","14","rac-chiro-inositol","rac-chiro-1,2,3,4,5,6-cyclohexanehexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","","","Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco","On the correlation between hydrogen bonding and melting points in the inositols","IUCrJ","2013","1","1","61","73","10.1107/s2052252513026511","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","2.417","2.917","","","","","","","has coordinates,has Fobs","181978","2020-10-21","18:00:00",""
"1543220","9.991","0.003","14.1075","0.0015","15.656","0.004","90","","102","0.02","90","","2158.5","0.9","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","4-bromo-4'-nitro-biphenyl","","","- C12 H8 Br N O2 -","- C12 H8 Br N O2 -","- C96 H64 Br8 N8 O16 -","8","4","","Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg","Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals","IUCrJ","2016","3","3","219","225","10.1107/S2052252516006709","","","0.71073","MoKα","","0.3055","0.0853","","","0.1336","0.1815","","","","","","0.999","","","","has coordinates","182421","2020-10-21","18:00:00",""
"1543221","9.971","0.003","14.1307","0.0015","15.65","0.004","90","","101.71","0.02","90","","2159.1","0.9","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","4-bromo-4'-nitro-biphenyl","","","- C12 H8 Br N O2 -","- C12 H8 Br N O2 -","- C96 H64 Br8 N8 O16 -","8","4","","Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg","Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals","IUCrJ","2016","3","3","219","225","10.1107/S2052252516006709","","","0.71073","MoKα","","0.3217","0.0918","","","0.1083","0.1552","","","","","","0.967","","","","has coordinates","182421","2020-10-21","18:00:00",""
"1543222","9.6028","0.0009","14.6523","0.0009","15.5726","0.0016","90","","97.34","0.008","90","","2173.2","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","4-bromo-4'-cyano-biphenyl","","","- C13 H8 Br N -","- C13 H8 Br N -","- C104 H64 Br8 N8 -","8","4","","Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg","Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals","IUCrJ","2016","3","3","219","225","10.1107/S2052252516006709","","","0.71073","MoKα","","0.208","0.067","","","0.1314","0.184","","","","","","0.966","","","","has coordinates","182421","2020-10-21","18:00:00",""
"1543223","9.5964","0.0009","14.6438","0.0008","15.5585","0.0015","90","","97.429","0.008","90","","2168","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","4-bromo-4'-cyano-biphenyl","","","- C13 H8 Br N -","- C13 H8 Br N -","- C104 H64 Br8 N8 -","8","4","","Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg","Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals","IUCrJ","2016","3","3","219","225","10.1107/S2052252516006709","","","0.71073","MoKα","","0.2336","0.0708","","","0.127","0.1844","","","","","","0.978","","","","has coordinates","182421","2020-10-21","18:00:00",""
"1543412","13.2563","0.0002","13.2563","0.0002","27.5616","0.0007","90","","90","","90","","4843.39","0.16","30","5","30","5","","","","","","","","6","I 4/m c m","-I 4 2c","140","","","","- C45 H32 Cu2 I2 N4 S1.95 -","- C45 H32 Cu2 I2 N4 S1.906 -","- C180 H128 Cu8 I8 N16 S7.624 -","4","0.125","ED5008","Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki","Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks","IUCrJ","2016","3","4","","","10.1107/S2052252516008423","","","0.6899","synchrotron","","0.062","0.0372","","","0.0892","0.0981","","","","","","0.752","","","","has coordinates,has disorder","183354","2020-10-21","18:00:00",""
"1543413","26.7176","0.0005","26.7176","0.0005","7.1942","0.0002","90","","90","","90","","5135.4","0.2","250","2","250","2","","","","","","","","6","P -4","P -4","81","","","","- C45 H32 Cu1.88 I1.88 N4 S3 -","- C45 H32 Cu1.8762 I1.8762 N4 S2.991 -","- C180 H128 Cu7.5048 I7.5048 N16 S11.964 -","4","1","","Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki","Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks","IUCrJ","2016","3","4","","","10.1107/S2052252516008423","","","0.8","synchrotron","","0.0866","0.0675","","","0.208","0.2346","","","","","","1.013","","","","has coordinates,has disorder","183354","2020-10-21","18:00:00",""
"1543414","26.8758","0.0004","26.8758","0.0004","7.1689","0.0001","90","","90","","90","","5178.16","0.13","300","2","300","2","","","","","","","","6","I -4","I -4","82","","","","- C45 H32 Cu1.88 I1.88 N4 S3.01 -","- C45 H32 Cu1.88 I1.88 N4 S3.012 -","- C180 H128 Cu7.52 I7.52 N16 S12.048 -","4","0.5","","Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki","Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks","IUCrJ","2016","3","4","","","10.1107/S2052252516008423","","","0.8","synchrotron","","0.0441","0.0389","","","0.1115","0.1182","","","","","","1.079","","","","has coordinates,has disorder","183354","2020-10-21","18:00:00",""
"1543415","26.8987","0.0005","26.8987","0.0005","7.1788","0.0001","90","","90","","90","","5194.15","0.15","350","2","350","2","","","","","","","","6","I -4","I -4","82","","","","- C45 H32 Cu1.88 I1.88 N4 S3.01 -","- C45 H32 Cu1.8762 I1.8762 N4 S3.012 -","- C180 H128 Cu7.5048 I7.5048 N16 S12.048 -","4","0.5","","Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki","Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks","IUCrJ","2016","3","4","","","10.1107/S2052252516008423","","","0.8","synchrotron","","0.046","0.0412","","","0.1146","0.1203","","","","","","1.053","","","","has coordinates,has disorder","183354","2020-10-21","18:00:00",""
"1543416","26.8664","0.0004","26.8664","0.0004","7.1717","0.0001","90","","90","","90","","5176.56","0.13","300","2","300","2","","","","","","","","6","I -4","I -4","82","","","","- C45 H32 Cu1.85 I1.85 N4 S3 -","- C45 H32 Cu1.848 I1.848 N4 S3.008 -","- C180 H128 Cu7.392 I7.392 N16 S12.032 -","4","0.5","","Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki","Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks","IUCrJ","2016","3","4","","","10.1107/S2052252516008423","","","0.7","synchrotron","","0.0453","0.0356","","","0.0974","0.1048","","","","","","0.993","","","","has coordinates,has disorder","183354","2020-10-21","18:00:00",""
"1543858","9.6246","0.0007","5.2079","0.0004","43.103","0.003","90","","100.201","0.002","90","","2126.3","0.3","190","2","190","2","","","","","","","","4","I 1 2 1","I 2y","5","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","ED5010","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0475","0.039","","","0.101","0.105","","","","","","1.065","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543859","9.6176","0.0009","5.2126","0.0005","21.768","0.002","90","","101.123","0.003","90","","1070.79","0.17","215","2","215","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C32 H72 N8 O16 -","8","4","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0523","0.038","","","0.0861","0.0922","","","","","","1.075","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543860","9.6132","0.0006","5.2239","0.0003","22.4134","0.0016","90","","101.453","0.002","90","","1103.15","0.12","330","2","330","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C32 H72 N8 O16 -","8","4","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.1134","0.0772","","","0.1649","0.1893","","","","","","1.082","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543861","9.6233","0.0012","5.2274","0.0006","22.877","0.003","90","","100.764","0.004","90","","1130.6","0.2","365","2","365","2","","","","","","","","4","C 1 2 1","C 2y","5","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C32 H72 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0735","0.0473","","","0.0933","0.1028","","","","","","1.167","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543862","9.6123","0.0015","5.1222","0.0009","13.183","0.002","90","","98.609","0.005","90","","641.77","0.18","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0652","0.0509","","","0.1002","0.1064","","","","","","1.062","","","","has coordinates","185715","2020-10-21","18:00:00",""
"1543863","9.604","0.003","5.1222","0.0016","13.352","0.004","90","","97.137","0.007","90","","651.7","0.3","190","2","190","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0978","0.0521","","","0.1014","0.1167","","","","","","1.044","","","","has coordinates","185715","2020-10-21","18:00:00",""
"1543864","9.5868","0.0008","5.156","0.0004","27.477","0.003","90","","93.203","0.003","90","","1356.1","0.2","220","2","220","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C4.998 H10.996 N O2 -","- C39.984 H87.968 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.059","0.0441","","","0.1038","0.1097","","","","","","1.106","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543865","9.5855","0.0015","5.1752","0.0009","27.959","0.005","90","","92.057","0.005","90","","1386.1","0.4","270","2","270","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C40 H88 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0882","0.0519","","","0.1208","0.1354","","","","","","1.088","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543866","9.589","0.004","5.2054","0.0019","14.698","0.007","90","","104.77","0.005","90","","709.4","0.5","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","1","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0535","0.0388","","","0.1034","0.1154","","","","","","1.095","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543867","28.516","0.005","5.2346","0.001","32.233","0.006","90","","116.25","","90","","4315.2","1.4","100","2","100","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norleucine","S-2-aminohexanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C144 H312 N24 O48 -","24","6","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.1912","0.0813","","","0.1712","0.2193","","","","","","1.026","","","","has coordinates","185715","2020-10-21","18:00:00",""
"1543868","9.5327","0.0007","5.2545","0.0004","14.959","0.001","90","","97.628","0.002","90","","742.66","0.09","210","2","210","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norleucine","S-2-aminohexanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","1","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0486","0.0362","","","0.0747","0.0785","","","","","","1.122","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543869","9.5633","0.0015","5.2287","0.0009","15.674","0.003","90","","93.695","0.005","90","","782.1","0.2","330","2","330","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norleucine","S-2-aminohexanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","1","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0911","0.051","","","0.1148","0.1294","","","","","","1.1","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543870","9.6033","0.0015","5.2223","0.0008","15.983","0.003","90","","90.916","0.005","90","","801.5","0.2","380","2","380","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norleucine","S-2-aminohexanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","1","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.1703","0.0708","","","0.1572","0.1885","","","","","","1.092","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543871","9.648","0.009","5.252","0.005","16.561","0.016","90","","103.11","0.02","90","","817.3","1.3","405","2","405","2","","","","","","","","4","C 1 2 1","C 2y","5","L-norleucine","S-2-aminohexanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","1","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.2466","0.0974","","","0.1571","0.2054","","","","","","1.081","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543872","9.5118","0.0006","5.1936","0.0004","15.3419","0.001","90","","97.635","0.002","90","","751.18","0.09","289","2","289","2","","","","","","","","5","P 1 21 1","P 2yb","4","L-methionine","S-2-amino-4-(methylthio)butanoic acid","","- C5 H11 N O2 S -","- C4.998 H10.996 N O2 S0.9995 -","- C19.992 H43.984 N4 O8 S3.998 -","4","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0625","0.0466","","","0.1098","0.1179","","","","","","1.046","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543873","9.5473","0.0006","5.183","0.0003","15.583","0.001","90","","94.98","0.002","90","","768.19","0.08","320","2","320","2","","","","","","","","5","P 1 21 1","P 2yb","4","L-methionine","S-2-amino-4-(methylthio)butanoic acid","","- C5 H11 N O2 S -","- C4.996 H10.992 N O2 S0.999 -","- C19.984 H43.968 N4 O8 S3.996 -","4","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0999","0.0657","","","0.1694","0.1887","","","","","","1.073","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543874","9.588","0.004","5.203","0.002","16.101","0.007","90","","99.869","0.013","90","","791.3","0.6","405","2","405","2","","","","","","","","5","P 1 21 1","P 2yb","4","L-methionine","S-2-amino-4-(methylthio)butanoic acid","","- C5 H11 N O2 S -","- C5.06 H11.12 N O2 S1.015 -","- C20.24 H44.48 N4 O8 S4.06 -","4","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.1753","0.1166","","","0.2624","0.2928","","","","","","1.16","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543899","6.0287","0.0001","6.0287","0.0001","7.7803","0.0002","90","","90","","90","","282.777","0.01","293","2","293","2","","","","","","","","3","I 41/a m d :2","-I 4bd 2","141","","","","- Cr2 Cu O4 -","- Cr2 Cu O4 -","- Cr8 Cu4 O16 -","4","0.125","","Tarantino, Serena C.; Giannini, Mattia; Carpenter, Michael A.; Zema, Michele","Cooperative Jahn‒Teller effect and the role of strain in the tetragonal-to-cubic phase transition in Mg<i>~x~</i>Cu~1{ηskip0.16667em~{-}{ηskip0.16667em}<i>x</i>}Cr~2~O~4~","IUCrJ","2016","3","5","","","10.1107/S2052252516012574","","","0.71073","MoKα","","0.0291","0.025","","","0.064","0.0658","","","","","","1.087","","","","has coordinates","185841","2020-10-21","18:00:00",""
"1543900","8.3288","0.0001","8.3288","0.0001","8.3288","0.0001","90","","90","","90","","577.76","0.012","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cr2 Mg O4 -","- Cr2 Mg O4 -","- Cr16 Mg8 O32 -","8","0.0416667","","Tarantino, Serena C.; Giannini, Mattia; Carpenter, Michael A.; Zema, Michele","Cooperative Jahn‒Teller effect and the role of strain in the tetragonal-to-cubic phase transition in Mg<i>~x~</i>Cu~1{ηskip0.16667em~{-}{ηskip0.16667em}<i>x</i>}Cr~2~O~4~","IUCrJ","2016","3","5","","","10.1107/S2052252516012574","","","0.71073","MoKα","","0.0176","0.0171","","","0.0469","0.047","","","","","","1.169","","","","has coordinates","185841","2020-10-21","18:00:00",""
"1543918","25.058","0.005","14.038","0.003","18.102","0.004","90","","97.313","0.003","90","","6316","2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0577","0.0392","","","0.1088","0.1215","","","","","","1.049","","","","has coordinates,has disorder","185884","2020-10-21","18:00:00",""
"1543919","24.7872","0.0011","13.8653","0.0008","17.7857","0.0013","90","","97.493","0.004","90","","6060.4","0.6","293","0.14","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0741","0.0557","","","0.194","0.2302","","","","","","1.117","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543920","24.641","0.004","13.7018","0.0006","17.5317","0.0009","90","","97.572","0.008","90","","5867.5","1","293","0.14","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0758","0.0549","","","0.1573","0.1891","","","","","","1.149","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543921","24.29","0.005","13.584","0.003","17.379","0.004","90","","98.51","0.03","90","","5671","2","293","0.14","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0712","0.0466","","","0.1342","0.1748","","","","","","1.187","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543922","24.215","0.005","13.516","0.003","17.266","0.004","90","","98.7","0.03","90","","5586","2","293","0.14","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0484","0.0408","","","0.126","0.1336","","","","","","1.097","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543923","23.765","0.005","13.396","0.003","16.789","0.003","90","","99.58","0.03","90","","5270.3","1.9","293","0.14","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","2","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.083","0.0564","","","0.165","0.2026","","","","","","1.107","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543924","26.529","0.005","13.396","0.003","31.094","0.006","90","","110.11","0.03","90","","10377","4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H41.75 Au3 N9 -","- C384 H668 Au48 N144 -","16","4","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.1853","0.132","","","0.2568","0.2903","","","","","","1.098","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543925","37.163","0.007","13.417","0.003","30.421","0.006","90","","88.48","0.03","90","","15163","5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C576 H1008 Au72 N216 -","24","3","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.072","0.0495","","","0.1434","0.1723","","","","","","1.055","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543926","23.3975","0.0014","13.301","0.0011","16.1373","0.0015","90","","99.901","0.006","90","","4947.3","0.7","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C48 H83 Au6 N18 -","- C48 H83 Au6 N18 -","- C192 H332 Au24 N72 -","4","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.1036","0.0693","","","0.194","0.2246","","","","","","1.349","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543927","24.316","0.004","14.341","0.002","20.951","0.005","90","","121.105","0.002","90","","6256","2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6701","synchrotron","","0.0438","0.0346","","","0.0895","0.0949","","","","","","1.033","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543928","23.7794","0.0013","14.0552","0.0006","20.087","0.002","90","","121.333","0.01","90","","5734.5","0.9","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.0744","0.0481","","","0.1248","0.1542","","","","","","1.156","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543929","23.6575","0.0013","13.9552","0.0006","19.838","0.004","90","","121.445","0.006","90","","5587.6","1.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.0622","0.0383","","","0.1004","0.1204","","","","","","1.052","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543930","23.5723","0.0013","13.8758","0.0006","19.647","0.004","90","","121.589","0.006","90","","5474","1.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.0652","0.0432","","","0.1146","0.1362","","","","","","0.943","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543931","23.4383","0.0014","13.7533","0.0006","19.341","0.004","90","","121.812","0.006","90","","5298.1","1.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.073","0.0519","","","0.1354","0.154","","","","","","1.036","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543932","23.4449","0.0014","13.6963","0.0007","19.285","0.002","90","","121.92","0.01","90","","5256.2","0.9","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.1071","0.0672","","","0.1703","0.2299","","","","","","1.095","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543933","23.364","0.0012","13.6258","0.0007","19.112","0.002","90","","122.08","0.009","90","","5155.3","0.8","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.0783","0.054","","","0.1209","0.1405","","","","","","1.073","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1543934","23.3195","0.001","13.5632","0.0007","18.951","0.003","90","","122.188","0.007","90","","5072.7","1","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)","","- C24 H42 Au3 N9 -","- C24 H42 Au3 N9 -","- C192 H336 Au24 N72 -","8","1","","Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.","Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure","IUCrJ","2016","3","5","","","10.1107/S2052252516013129","","","0.6889","synchrotron","","0.0996","0.0611","","","0.1463","0.2107","","","","","","1.133","","","","has coordinates","185884","2020-10-21","18:00:00",""
"1544208","15.97714","0.00005","15.97714","0.00005","5.581157","0.000002","90","","90","","120","","1233.82","0.005","","","90","","","","","","","","","2","R -3 :H","-R 3","148","","","Benzene:ethane co-crystal","- C20 H24 -","- C20 H24 -","- C60 H72 -","3","0.166667","","Maynard-Casely, H.E.; Hodyss, R.; Cable, M.L.; Vu, T.H.; Rahm, M.","A co-crystal between benzene and ethane, an potential evaporite material for Saturn's moon Titan","IuCrJ","2016","3","","192","199","10.1107/S2052252516002815","","","0.826","synchrotron","","","","","","","","","","","","","","","","","has coordinates","197618","2020-10-21","18:00:00",""
"1544300","9.2584","0.0018","12.936","0.002","15.764","0.003","90","","90","","90","","1888","0.6","100","2","100","2","","","","","","","","3","F d d d :2","-F 2uv 2vw","70","","","","- C12 H8 N2 -","- C12 H8 N2 -","- C96 H64 N16 -","8","0.25","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","0.71073","MoKα","","0.1183","0.0812","","","0.2058","0.2284","","","","","","1.144","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544301","22.1029","0.0005","5.6277","0.0001","7.5548","0.0002","90","","99.707","0.001","90","","926.28","0.04","113","2","113","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C26 H18 N2 -","- C26 H18 N2 -","- C52 H36 N4 -","2","0.5","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","1.54178","CuKα","","0.0548","0.0464","","","0.1436","0.1519","","","","","","1.098","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544302","17.7436","0.0016","10.851","0.0011","7.5217","0.0007","90","","90","","90","","1448.2","0.2","100","2","100","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C20 H12 N2 -","- C20 H12 N2 -","- C80 H48 N8 -","4","1","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","1.54178","CuKα","","0.1506","0.0685","","","0.1328","0.1629","","","","","","1.011","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544303","14.957","0.003","4.8702","0.0009","11.199","0.002","90","","103.719","0.005","90","","792.5","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 N2 O2 -","- C20 H16 N2 O2 -","- C40 H32 N4 O4 -","2","0.5","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","0.71073","MoKα","","0.1676","0.0784","","","0.1254","0.1498","","","","","","1.07","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544304","7.7923","0.0009","7.9651","0.0009","8.4455","0.001","102.627","0.003","95.961","0.003","114.174","0.003","455.51","0.09","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H22 N4 O4 -","- C18 H22 N4 O4 -","- C18 H22 N4 O4 -","1","0.5","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","0.71073","MoKα","","0.1665","0.1018","","","0.1549","0.1736","","","","","","1.134","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544305","21.105","0.004","6.5848","0.0011","11.241","0.002","90","","90","","90","","1562.2","0.5","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C20 H20 N2 O0 -","- C20 H20 N2 -","- C80 H80 N8 -","4","1","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","0.71073","MoKα","","0.1286","0.0745","","","0.1295","0.1467","","","","","","1.065","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544306","7.4431","0.0004","3.9111","0.0002","22.7679","0.0012","90","","99.239","0.004","90","","654.19","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","1.54178","CuKα","","0.1322","0.0888","","","0.182","0.2074","","","","","","1.066","","","","has coordinates","187406","2020-10-21","18:00:00",""
"1544307","38.9915","0.0011","6.9971","0.0002","29.1584","0.0009","90","","130.424","0.002","90","","6056","0.4","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 N9 O2.75 -","- C12 H12 N9 O2.75 -","- C192 H192 N144 O44 -","16","2","","Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.","Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds","IUCrJ","2016","3","6","","","10.1107/S2052252516015633","","","1.54178","CuKα","","0.0744","0.0536","","","0.1288","0.1407","","","","","","1.036","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1544749","9.7188","0.0001","7.1598","0.0001","18.2787","0.0003","90","","98.358","0.001","90","","1258.41","0.03","100","2","100","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C10 Cl8 -","- C10 Cl8 -","- C40 Cl32 -","4","1","","Sarkar, Sounak; Row, Tayur N. Guru","A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i> intermolecular interactions in an overcrowded naphthalene","IUCrJ","2017","4","1","","","10.1107/S205225251601808X","","x-ray","0.71073","MoKα","","0.042","0.025","","","","0.048","","","","","","1.004","","","","has coordinates","188987","2020-10-21","18:00:00",""
"1544782","36.662","0.003","37.055","0.004","5.1092","0.0005","90","","90","","90","","6940.9","1.2","100","2","100","2","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C30 H30 N4 O2 S2 Zn -","- C30 H30 N4 O2 S2 Zn -","- C240 H240 N32 O16 S16 Zn8 -","8","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.1057","0.0887","","","0.2644","0.2832","","","","","","1.186","","","","has coordinates,has disorder","189498","2020-10-21","18:00:00",""
"1544783","14.871","0.002","4.9627","0.0009","20.315","0.003","90","","93.183","0.004","90","","1496.9","0.4","100","2","100","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","","","","- C28 H26 F2 N4 O6 S2 Zn -","- C35.5 H20 F2 N4 S2 Zn -","- C71 H40 F4 N8 S4 Zn2 -","2","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.1452","0.0645","","","0.1408","0.1804","","","","","","0.937","","","","has coordinates","189133","2020-10-21","18:00:00",""
"1544784","10.3095","0.0004","12.2083","0.0004","20.7566","0.0007","90","","96.68","0.001","90","","2594.72","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 F2 N4 S2 Zn -","- C28 H20 F2 N4 S2 Zn -","- C112 H80 F8 N16 S8 Zn4 -","4","1","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.0476","0.0361","","","0.0851","0.091","","","","","","1.027","","","","has coordinates,has disorder","189133","2020-10-21","18:00:00",""
"1544785","8.276","0.005","24.824","0.015","12.523","0.008","90","","90","","90","","2573","3","100","2","100","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C28 H20 F2 N4 S2 Zn -","- C28 H20 F2 N4 S2 Zn -","- C112 H80 F8 N16 S8 Zn4 -","4","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.0483","0.0431","","","0.107","0.1098","","","","","","1.083","","","","has coordinates,has disorder","189133","2020-10-21","18:00:00",""
"1545111","11.608","","11.634","","4.634","","90","","90","","90","","625.81","","293","","293","","16.5","","16.5","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 16.5 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0909","0.0909","","","0.0638","0.0638","","","","4.93","4.93","4.93","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545112","11.6146","","11.6256","","4.6341","","90","","90","","90","","625.727","","293","","293","","","","17.4","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 17.4 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0989","0.0989","","","0.0796","0.0796","","","","4.11","4.11","4.11","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545113","11.5313","","11.6527","","4.6109","","90","","90","","90","","619.57","","293","","293","","18.2","","18.2","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 18.2 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0928","0.0928","","","0.0658","0.0658","","","","1.04","1.04","1.04","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545114","11.5457","","11.5882","","4.599","","90","","90","","90","","615.318","","293","","293","","18.5","","18.5","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 18.5 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.1531","0.1531","","","0.1046","0.1046","","","","3.97","3.97","3.97","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545115","11.4996","","11.5527","","4.6035","","90","","90","","90","","611.582","","293","","293","","19","","19","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 19.0 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.1441","0.1441","","","0.0963","0.0963","","","","1.62","1.62","1.62","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545116","11.439","0.003","11.53","0.007","4.5937","0.0014","90","","90","","90","","605.9","0.4","293","","293","","19.6","","19.6","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 19.6 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0966","0.0966","","","0.0673","0.0673","","","","1.26","1.26","1.26","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545241","5.874","0.0004","13.082","0.0007","19.297","0.0012","90","","90","","90","","1482.85","0.16","100","2","99.65","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H8 O6 Pb S -","- C14 H8 O6 Pb S -","- C56 H32 O24 Pb4 S4 -","4","0.5","","Alkordi, Mohamed H.; Belmabkhout, Youssef; Cairns, Amy; Eddaoudi, Mohamed","Metal‒organic frameworks for H~2~ and CH~4~ storage: insights on the pore geometry‒sorption energetics relationship","IUCrJ","2017","4","2","131","135","10.1107/S2052252516019060","","","1.54178","CuKα","","0.04","0.0387","","","0.1014","0.1025","","","","","","0.888","","","","has coordinates","193978","2020-10-21","18:00:00",""
"1545537","23.14","0.0018","5.19","0.0008","21.2642","0.0019","90","","111.714","0.017","90","","2372.5","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ACEMETACIN2PYRIDONE","","","- C26 H23 Cl N2 O7 -","- C26 H23 Cl N2 O7 -","- C104 H92 Cl4 N8 O28 -","4","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0524","1.433","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545538","21.348","0.002","4.1931","0.0012","15.2174","0.0019","90.567","0.017","101.4","0.02","89.473","0.016","1335.2","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACEMETACINNICOTINAMIDEFORMII","","","- C27 H26 Cl N3 O8 -","- C27 H26 Cl N3 O8 -","- C54 H52 Cl2 N6 O16 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0363","1.198","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545539","4.8977","0.0011","40.914","0.004","12.8874","0.0019","90","","100.328","0.018","90","","2540.6","0.7","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ACEMETACINNICOTINAMIDEFORMI","","","- C27 H24 Cl N3 O7 -","- C27 H24 Cl N3 O7 -","- C108 H96 Cl4 N12 O28 -","4","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0358","1.076","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545540","17.2939","0.0018","4.8191","0.0007","16.9544","0.0015","90","","113.529","0.017","90","","1295.5","0.3","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","ACEMETACINPABA","","","- C28 H25 Cl N2 O8 -","- C28 H25 Cl N2 O8 -","- C56 H50 Cl2 N4 O16 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0404","1.365","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545541","11.7638","0.0012","20.5548","0.0019","5.1627","0.0009","89.543","0.014","93.3","0.016","96.276","0.017","1238.8","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACEMETACINVLM","","","- C26 H27 Cl N2 O7 -","- C26 H27 Cl N2 O7 -","- C52 H54 Cl2 N4 O14 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0555","1.549","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545680","8.4492","0.0007","9.1167","0.0005","9.1545","0.0008","81.461","0.006","77.033","0.007","80.551","0.006","673.27","0.09","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C28 H20 Cl4 N4 O4 -","2","1","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0888","0.0491","","","0.0922","0.1183","","","","","","0.977","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545681","8.3558","0.0004","12.7516","0.0009","13.0135","0.0009","78.05","0.006","77.167","0.005","88.734","0.004","1322.24","0.15","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0564","0.0433","","","0.107","0.1193","","","","","","1.042","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545682","7.2798","0.0009","13.2794","0.0015","14.5473","0.0009","87.618","0.007","80.816","0.007","75.707","0.01","1345.3","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.1063","0.0616","","","0.1604","0.2179","","","","","","0.988","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545683","7.4309","0.0014","13.296","0.002","14.694","0.003","87.6","0.006","80.034","0.007","75.859","0.007","1386.5","0.4","453","2","453","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","0.71073","MoKα","","0.0639","0.0541","","","0.1472","0.1572","","","","","","1.044","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545684","8.3928","0.0007","9.2815","0.0008","9.3877","0.0008","81.62","0.007","75.049","0.007","81.589","0.007","694.45","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dibromo-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dibromo-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Br2 N2 O2 -","- C14 H10 Br2 N2 O2 -","- C28 H20 Br4 N4 O4 -","2","1","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0407","0.0369","","","0.0965","0.1007","","","","","","1.05","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545685","8.4678","0.0006","9.6066","0.0007","9.6522","0.0007","81.239","0.002","84.45","0.002","72.336","0.002","738.36","0.09","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 I2 N2 O2 -","- C14 H10 I2 N2 O2 -","- C28 H20 I4 N4 O4 -","2","1","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","0.71073","MoKα","","0.0489","0.0337","","","0.0742","0.0809","","","","","","1.017","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545809","7.8566","0.0012","21.336","0.004","8.3872","0.0017","90","","90.911","0.011","90","","1405.8","0.4","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H36 N4 O4 -","- C32 H36 N4 O4 -","- C64 H72 N8 O8 -","2","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0612","0.0561","","","0.1643","0.1744","","","","","","1.092","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545810","7.7971","0.0014","22.217","0.005","7.9179","0.0015","90","","91.479","0.015","90","","1371.1","0.5","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H34 N2 O4 S2 -","- C30 H34 N2 O4 S2 -","- C60 H68 N4 O8 S4 -","2","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0589","0.0533","","","0.1565","0.168","","","","","","1.087","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545811","7.409","0.01","8.781","0.011","15.36","0.019","81.63","0.03","86.57","0.03","78.64","0.02","969","2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C43 H49 N5 O4 -","- C43 H49 N5 O4 -","- C43 H49 N5 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.1435","0.0803","","","0.1939","0.2501","","","","","","0.933","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545812","7.5571","0.0007","24.125","0.002","12.9363","0.0013","90","","92.034","0.004","90","","2357","0.4","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H30 N2 O2 -","- C29 H30 N2 O2 -","- C116 H120 N8 O8 -","4","1","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.085","0.0678","","","0.1859","0.205","","","","","","1.175","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545813","8.292","0.006","20.615","0.015","8.47","0.006","90","","92.435","0.007","90","","1446.6","1.8","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C34 H38 N2 O4 -","- C34 H38 N2 O4 -","- C68 H76 N4 O8 -","2","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0807","0.0652","","","0.1946","0.2143","","","","","","1.072","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545814","7.485","0.006","8.797","0.007","14.171","0.012","96.618","0.013","93.306","0.012","91.826","0.014","924.6","1.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H46 N6 O4 -","- C44 H46 N6 O4 -","- C44 H46 N6 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0542","0.0486","","","0.1495","0.1632","","","","","","1.093","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545815","7.492","0.005","9.069","0.006","13.643","0.01","98.069","0.013","92.516","0.006","91.428","0.008","916.5","1.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H44 N4 O4 S2 -","- C42 H44 N4 O4 S2 -","- C42 H44 N4 O4 S2 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0526","0.0479","","","0.1317","0.1459","","","","","","1.087","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545816","7.3795","0.001","8.8871","0.0013","29.533","0.005","89.495","0.017","84.054","0.016","85.281","0.01","1919.9","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C90 H96 N10 O8 -","- C90 H96 N10 O8 -","- C90 H96 N10 O8 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.1001","0.0688","","","0.1879","0.2293","","","","","","1.093","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545817","7.478","0.012","8.739","0.014","23.37","0.03","92.36","0.03","90.29","0.03","93.131","0.019","1524","4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C75 H73 N8 O6 -","- C75 H73 N8 O6 -","- C75 H73 N8 O6 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.1271","0.0922","","","0.2642","0.3001","","","","","","1.011","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545818","7.528","0.011","8.948","0.014","14.11","0.02","96.219","0.017","94.61","0.02","90.598","0.013","942","2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H48 N4 O4 -","- C46 H48 N4 O4 -","- C46 H48 N4 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0611","0.0511","","","0.1489","0.1668","","","","","","1.06","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545819","7.4957","0.0013","8.7882","0.0017","14.308","0.003","97.049","0.011","94.334","0.013","91.781","0.01","931.9","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H48 N6 O4 -","- C44 H48 N6 O4 -","- C44 H48 N6 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.065","0.0565","","","0.1589","0.1813","","","","","","1.115","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545820","7.531","0.009","9.026","0.012","13.941","0.017","98.18","0.02","92.03","0.03","91.235","0.012","937","2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H46 N4 O4 S2 -","- C42 H46 N4 O4 S2 -","- C42 H46 N4 O4 S2 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0929","0.0823","","","0.2705","0.2817","","","","","","1.156","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545821","7.4611","0.0003","8.7285","0.0004","23.6219","0.001","92.85","0.001","91.347","0.001","93.317","0.001","1533.34","0.11","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C75 H75 N8 O6 -","- C75 H75 N8 O6 -","- C75 H75 N8 O6 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0627","0.0552","","","0.1315","0.1356","","","","","","1.091","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545822","7.4709","0.0003","8.7326","0.0003","23.6381","0.0009","92.857","0.001","91.317","0.001","93.293","0.001","1537.18","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C77 H79 N8 O5 -","- C77.0006 H79.0018 N8 O5 -","- C77.0006 H79.0018 N8 O5 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0892","0.0593","","","0.1473","0.1643","","","","","","1.031","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545823","7.4914","0.0003","8.8265","0.0004","23.583","0.001","92.722","0.001","92.976","0.001","91.626","0.001","1554.77","0.11","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C77 H77 N6 O6 -","- C77 H77 N6 O6 -","- C77 H77 N6 O6 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0917","0.0545","","","0.1472","0.1641","","","","","","1.059","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545824","7.5407","0.0012","8.9198","0.0013","14.284","0.003","96.506","0.007","96.093","0.01","90.634","0.01","948.9","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H50 N4 O4 -","- C46 H50 N4 O4 -","- C46 H50 N4 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0641","0.0546","","","0.1518","0.1686","","","","","","1.103","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545825","8.356","0.004","24.894","0.012","11.744","0.006","90","","96.324","0.006","90","","2428","2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H38 N2 O2 -","- C27 H38 N2 O2 -","- C108 H152 N8 O8 -","4","1","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0942","0.068","","","0.195","0.2218","","","","","","1.092","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545826","7.546","0.0009","9.4647","0.0016","14.8318","0.0019","85.58","0.02","77.14","0.02","86.77","0.03","1028.8","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C50 H52 N4 O4 -","- C50 H52 N4 O4 -","- C50 H52 N4 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0919","0.0624","","","0.1955","0.2346","","","","","","0.931","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545827","7.324","0.007","8.723","0.008","15.107","0.014","82.27","0.03","88.73","0.03","78.76","0.02","938","1.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H48 N6 O4 -","- C42 H48 N6 O4 -","- C42 H48 N6 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0973","0.0653","","","0.1749","0.2126","","","","","","1.087","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545828","8.0059","0.0006","24.903","0.002","12.0892","0.0009","90","","91.065","0.003","90","","2409.8","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H30 N2 O2 -","- C31 H30 N2 O2 -","- C124 H120 N8 O8 -","4","1","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0756","0.0637","","","0.1756","0.1893","","","","","","1.096","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545829","7.195","0.007","8.865","0.008","15.981","0.015","80.52","0.03","84.2","0.03","79.19","0.02","985","1.6","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H50 N4 O4 -","- C44 H50 N4 O4 -","- C44 H50 N4 O4 -","1","0.5","","Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.","Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence","IUCrJ","2016","3","2","96","101","10.1107/S2052252515023945","","","0.71073","MoKα","","0.0721","0.0627","","","0.1763","0.1968","","","","","","1.072","","","","has coordinates","195745","2020-10-21","18:00:00",""
"1545830","4.9138","0.0004","33.192","0.003","8.3659","0.0007","90","","99.52","0.001","90","","1345.7","0.2","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","ACETAZOLAMIDE;2 PYRIDONE","","","- C9 H11 N5 O4 S2 -","- C9 H11 N5 O4 S2 -","- C36 H44 N20 O16 S8 -","4","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","0.71073","MoKα","","0.0483","0.0381","","","0.097","0.1011","","","","","","1.047","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545831","6.8501","0.0003","11.3563","0.0006","12.3387","0.0008","82.288","0.005","81.856","0.004","75.804","0.004","916.19","0.09","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACETAZOLAMIDE;2 PYRIDONE","","","- C14 H16 N6 O5 S2 -","- C14 H16 N6 O5 S2 -","- C28 H32 N12 O10 S4 -","2","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0668","0.0647","","","0.1674","0.1707","","","","","","1.032","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545832","4.9969","0.0002","11.6983","0.0006","14.6244","0.0008","70.868","0.005","81.892","0.004","80.262","0.004","792.65","0.07","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACETAZOLAMIDE; CAPROLACTAM; HYDRATE","","","- C10 H19 N5 O5 S2 -","- C10 H19 N5 O5 S2 -","- C20 H38 N10 O10 S4 -","2","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0393","0.0378","","","0.1091","0.1109","","","","","","1.078","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545833","52.62","0.03","4.816","0.002","17.814","0.009","90","","106.785","0.013","90","","4322","4","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","ACETAZOLAMIDE;DMSO","","","- C5 H9 N4 O3.5 S2.5 -","- C5 H9 N4 O3.5 S2.5 -","- C80 H144 N64 O56 S40 -","16","2","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","0.71073","MoKα","","0.0433","0.038","","","0.0971","0.1005","","","","","","1.04","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1545834","11.3972","0.0007","18.1641","0.0003","10.338","0.003","90","","97.046","0.016","90","","2124","0.6","298","2","298","2","","","","","","","","5","P 1 c 1","P -2yc","7","ACETAZOLAMIDE;6 Me 2 PYRIDONE","","","- C10 H13 N5 O4 S2 -","- C10 H13 N5 O4 S2 -","- C60 H78 N30 O24 S12 -","6","3","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0423","0.0397","","","0.1037","0.1071","","","","","","1.022","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545835","5.1477","0.0008","10.8147","0.0014","14.2604","0.0016","69.797","0.011","85.463","0.012","81.889","0.012","737.2","0.18","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACETAZOLAMIDE;NICOTINAMIDE","","","- C10 H12 N6 O4 S2 -","- C10 H12 N6 O4 S2 -","- C20 H24 N12 O8 S4 -","2","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0819","0.0626","","","0.1722","0.1935","","","","","","1.006","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545836","7.0347","0.0003","10.2539","0.0007","13.7934","0.0009","81.685","0.006","83.028","0.005","88.283","0.005","977.14","0.1","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACETAZOLAMIDE;NICOTINAMIDE; 2 PYRIDONE","","","- C15 H17 N7 O5 S2 -","- C15 H17 N7 O5 S2 -","- C30 H34 N14 O10 S4 -","2","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0651","0.0612","","","0.1729","0.1789","","","","","","1.083","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545837","7.7872","0.0006","10.213","0.0007","10.2464","0.0007","88.192","0.005","76.587","0.006","77.996","0.006","775.22","0.1","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACETAZOLAMIDE; 3 OME 2 PYRIDONE","","","- C10 H15 N5 O6 S2 -","- C10 H15 N5 O6 S2 -","- C20 H30 N10 O12 S4 -","2","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0539","0.0496","","","0.1357","0.1413","","","","","","1.06","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545838","9.66166","0.00019","23.4685","0.0004","8.84352","0.00017","90","","100.773","0.0019","90","","1969.88","0.06","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ACETAZOLAMIDE; VALEROLACTAM","","","- C14 H24 N6 O5 S2 -","- C14 H24 N6 O5 S2 -","- C56 H96 N24 O20 S8 -","4","1","ED5007","Bolla, Geetha; Nangia, Ashwini","Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides","IUCrJ","2016","3","2","152","160","10.1107/S2052252516000543","","","1.54184","CuKα","","0.0478","0.0426","","","0.1215","0.1264","","","","","","1.077","","","","has coordinates","195746","2020-10-21","18:00:00",""
"1545839","8.8712","0.0008","10.1819","0.0009","11.2862","0.001","114.633","0.008","93.749","0.007","101","0.007","897.56","0.16","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H52 N6 O4 -","- C38 H52 N6 O4 -","- C38 H52 N6 O4 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0509","0.0434","","","0.1172","0.124","","","","","","1.072","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545840","15.533","0.007","8.564","0.004","21.8","0.01","90","","93.873","0.007","90","","2893","2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C120 H160 N16 O17 -","- C120 H160 N16 O17 -","- C120 H160 N16 O17 -","1","0.125","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0619","0.0513","","","0.1377","0.1454","","","","","","1.045","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545841","15.6084","0.0008","13.4786","0.0007","17.2209","0.0009","90","","90.2","0.002","90","","3622.9","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C36 H48 N6 O6 -","- C36 H48 N6 O6 -","- C144 H192 N24 O24 -","4","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0757","0.0534","","","0.1812","0.2107","","","","","","0.845","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545842","9.0005","0.0008","10.0381","0.0009","14.4894","0.0013","108.432","0.008","101.78","0.007","90.484","0.006","1212","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C64 H56 N4 O4 -","- C64 H56 N4 O4 -","- C64 H56 N4 O4 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0686","0.0502","","","0.1263","0.1376","","","","","","1.031","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545843","8.9943","0.0015","9.5169","0.0016","14.927","0.003","74.162","0.005","77.589","0.005","89.115","0.006","1199.2","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H31 N3 O2 -","- C29 H31 N3 O2 -","- C58 H62 N6 O4 -","2","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0801","0.0555","","","0.1406","0.1537","","","","","","1.053","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545844","9.034","0.002","9.889","0.002","14.505","0.004","107.761","0.008","101.019","0.007","91.432","0.006","1206.5","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C62 H54 N6 O4 -","- C62 H54 N6 O4 -","- C62 H54 N6 O4 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0956","0.0593","","","0.145","0.1634","","","","","","1.026","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545845","8.6332","0.0013","9.0194","0.0014","14.869","0.002","105.2","0.004","91.263","0.004","91.519","0.004","1116.4","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C54 H54 N6 O6 -","- C54 H54 N6 O6 -","- C54 H54 N6 O6 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.1669","0.0881","","","0.247","0.2749","","","","","","0.989","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545846","7.812","0.009","8.763","0.01","14.3","0.016","95.009","0.014","95.415","0.011","101.04","0.02","950.9","1.9","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H44 N6 O6 -","- C44 H44 N6 O6 -","- C44 H44 N6 O6 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0637","0.0518","","","0.1519","0.1708","","","","","","1.108","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545847","10.151","0.0011","11.2084","0.0012","12.3363","0.0013","102.012","0.003","105.153","0.003","112.368","0.003","1176.1","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C56 H56 N6 O8 -","- C56 H56 N6 O8 -","- C56 H56 N6 O8 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.1121","0.1045","","","0.4103","0.4122","","","","","","1.193","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545848","8.662","0.002","10.289","0.003","11.523","0.003","65.003","0.005","76.93","0.005","80.277","0.006","903.5","0.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C38 H46 N4 O4 S2 -","- C38 H46 N4 O4 S2 -","- C38 H46 N4 O4 S2 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.1058","0.0725","","","0.1807","0.2011","","","","","","1.052","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545849","8.971","0.004","10.078","0.004","11.666","0.005","109.665","0.008","94.353","0.007","90.742","0.007","989.5","0.7","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H23 N2 O2 -","- C24 H23 N2 O2 -","- C48 H46 N4 O4 -","2","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.224","0.0953","","","0.2195","0.276","","","","","","0.967","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545850","11.4579","0.0012","11.8325","0.0013","14.9792","0.0016","90","","107.229","0.007","90","","1939.7","0.4","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C42 H58 N4 O4 -","- C42 H58 N4 O4 -","- C84 H116 N8 O8 -","2","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0785","0.0551","","","0.14","0.1532","","","","","","1.021","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545851","8.983","0.006","12.712","0.009","17.561","0.012","89.485","0.009","76.291","0.009","82.933","0.01","1933","2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H44 N6 O4 -","- C46 H44 N6 O4 -","- C92 H88 N12 O8 -","2","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.113","0.0656","","","0.1654","0.1919","","","","","","1.02","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545852","8.778","0.002","10.491","0.002","12.095","0.003","66.387","0.005","81.548","0.006","69.631","0.005","956.7","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H22 N3 O2 -","- C23 H22 N3 O2 -","- C46 H44 N6 O4 -","2","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0959","0.0597","","","0.1388","0.1559","","","","","","1.031","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545853","8.921","0.005","10.723","0.006","10.954","0.006","67.417","0.01","81.183","0.009","78.367","0.008","944.3","0.9","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H50 N4 O4 -","- C46 H50 N4 O4 -","- C46 H50 N4 O4 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.1212","0.0736","","","0.187","0.209","","","","","","1.072","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545854","8.284","0.011","8.564","0.012","14.6","0.02","78.65","0.05","87.26","0.06","64.4","0.04","915","2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C40 H48 N6 O6 -","- C40 H48 N6 O6 -","- C40 H48 N6 O6 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.1038","0.0744","","","0.2246","0.2453","","","","","","1.139","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545855","9.012","0.007","11.241","0.008","18.355","0.013","94.296","0.013","93.207","0.011","92.248","0.006","1850","2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H40 N6 O6 -","- C44 H40 N6 O6 -","- C88 H80 N12 O12 -","2","1","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0785","0.0661","","","0.1803","0.2043","","","","","","1.07","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545856","7.576","0.005","9.081","0.006","16.503","0.011","96.651","0.013","90.601","0.011","91.433","0.008","1127.3","1.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C56 H48 N8 O6 -","- C56 H48 N8 O6 -","- C56 H48 N8 O6 -","1","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0643","0.0562","","","0.155","0.1707","","","","","","1.068","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545857","8.876","0.004","11.941","0.006","17.98","0.009","90","","97.072","0.004","90","","1891.2","1.6","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C44 H46 N4 O6 -","- C44 H46 N4 O6 -","- C88 H92 N8 O12 -","2","0.5","","Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.","Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)","IUCrJ","2016","3","2","102","107","10.1107/S2052252515023957","","","0.71073","MoKα","","0.0542","0.0486","","","0.1402","0.153","","","","","","1.104","","","","has coordinates","195747","2020-10-21","18:00:00",""
"1545858","34.376","0.0007","15.0832","0.0003","29.6413","0.0009","90","","100.675","0.002","90","","15103","0.6","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C66 H84 I6 N12 Zn3 -","- C66 H84 I6 N12 Zn3 -","- C528 H672 I48 N96 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.063","0.0547","","","0.1515","0.1588","","","","","","1.053","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545859","35.0725","0.0006","14.8911","0.0003","30.9658","0.0006","90","","101.956","0.002","90","","15821.6","0.5","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C73.5 H78.76 I6 N12 Zn3 -","- C73.5 H78.768 I6 N12 Zn3 -","- C588 H630.144 I48 N96 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0412","0.0379","","","0.1007","0.1035","","","","","","1.056","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545860","32.8072","0.0002","14.9123","0.0001","34.9062","0.0002","90","","105.822","0.001","90","","16430.2","0.19","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C285 H317 I24 N48 O15 Zn12 -","- C285 H317 I24 N48 O15 Zn12 -","- C570 H634 I48 N96 O30 Zn24 -","2","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0331","0.0312","","","0.0769","0.0781","","","","","","1.02","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545861","34.4746","0.0008","15.0255","0.0003","30.1535","0.0009","90","","99.681","0.002","90","","15397","0.7","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C61.47 H64.79 I6.01 N12 O4.06 Zn3 -","- C61.476 H64.792 I6 N12 O4.064 Zn3 -","- C491.808 H518.336 I48 N96 O32.512 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0877","0.0808","","","0.2051","0.2136","","","","","","1.197","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545862","34.1414","0.0019","14.5641","0.0005","34.9597","0.0014","90","","108.633","0.005","90","","16472.2","1.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C75 H72 I6 N12 O10.5 Zn3 -","- C75 H72 I6 N12 O10.5 Zn3 -","- C600 H576 I48 N96 O84 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0993","0.0768","","","0.1612","0.173","","","","","","1.091","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545863","34.9043","0.0009","14.955","0.0002","30.3469","0.0008","90","","100.074","0.002","90","","15596.7","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C67 H66 I6 N12 O9 Zn3 -","- C67 H66 I6 N12 O9 Zn3 -","- C536 H528 I48 N96 O72 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0755","0.0536","","","0.1382","0.1545","","","","","","1.033","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545864","36.8116","0.001","14.6974","0.0003","30.6993","0.0008","90","","103.07","0.002","90","","16179.1","0.7","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C69.69 H80.8 I6 N14.11 Zn3 -","- C69.678 H80.791 I6 N14.113 Zn3 -","- C557.424 H646.328 I48 N112.904 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0701","0.0653","","","0.1515","0.1541","","","","","","1.128","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545865","32.5791","0.0008","15.2458","0.0003","29.0346","0.0009","90","","98.398","0.002","90","","14266.7","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C58.32 H48.8 I6 N14.2 O6.61 Zn3 -","- C58.316 H48.796 I6 N14.204 O6.612 Zn3 -","- C466.528 H390.368 I48 N113.632 O52.896 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0779","0.0667","","","0.1959","0.2061","","","","","","1.09","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545866","35.1288","0.0012","14.767","0.0004","30.8649","0.0011","90","","101.432","0.003","90","","15693.4","0.9","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C64.44 H65.6 I6 N12 O1.48 Zn3 -","- C64.425 H65.59 I6 N12 O1.477 Zn3 -","- C515.4 H524.72 I48 N96 O11.816 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0517","0.0416","","","0.1136","0.1216","","","","","","1.044","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545867","14.8292","0.0006","17.9234","0.0007","29.9062","0.0008","96.836","0.003","93.529","0.003","110.142","0.004","7364.6","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C120.9 H108 I11.99 N24 O12.59 Zn5.99 -","- C120.876 H108 I11.992 N24 O12.584 Zn5.996 -","- C241.752 H216 I23.984 N48 O25.168 Zn11.992 -","2","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.1572","0.1296","","","0.4157","0.439","","","","","","1.574","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545868","14.8303","0.0005","17.913","0.0008","29.8943","0.0008","96.803","0.003","93.488","0.003","110.229","0.004","7355","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C123 H113.6 I12 N24 O12.14 Zn6 -","- C123 H113.592 I12 N24 O12.136 Zn6 -","- C246 H227.184 I24 N48 O24.272 Zn12 -","2","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0983","0.053","","","0.1189","0.1308","","","","","","0.866","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545869","14.8303","0.0005","17.913","0.0008","29.8943","0.0008","96.803","0.003","93.488","0.003","110.229","0.004","7355","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C123 H112.85 I11.99 N24 O12.39 Zn5.99 -","- C123 H112.848 I11.99 N24 O12.384 Zn5.995 -","- C246 H225.696 I23.98 N48 O24.768 Zn11.99 -","2","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.098","0.0546","","","0.1247","0.1379","","","","","","0.866","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545870","35.8691","0.0014","14.8864","0.0003","31.2823","0.0009","90","","102.711","0.004","90","","16294.2","0.9","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C71.25 H57.96 Br1.92 I6 N12 Zn3 -","- C71.25 H57.963 Br1.923 I6 N12 Zn3 -","- C570 H463.704 Br15.384 I48 N96 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.0915","0.0752","","","0.2182","0.2359","","","","","","1.038","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1545871","34.0465","0.0014","14.9235","0.0004","30.8377","0.0013","90","","100.629","0.004","90","","15399.6","1","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60.92 H58.15 I6 N12 O5.89 Zn3 -","- C60.922 H58.156 I6 N12 O5.883 Zn3 -","- C487.376 H465.248 I48 N96 O47.064 Zn24 -","8","1","","Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto","The crystalline sponge method updated","IUCrJ","2016","3","2","139","151","10.1107/S2052252515024379","","x-ray","1.54184","CuKα","","0.1046","0.0733","","","0.2113","0.2397","","","","","","1.038","","","","has coordinates,has disorder","195748","2020-10-21","18:00:00",""
"1546012","12.232","0.0012","12.7073","0.0015","17.15","0.002","90","","103.5","0.008","90","","2592.1","0.5","103","2","103","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H10 Cl I O4 -","- C12 H10 Cl I O4 -","- C96 H80 Cl8 I8 O32 -","8","2","LC5079","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0359","0.0227","","","0.0483","0.0538","","","","","","1.064","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546013","5.9721","0.0005","12.9442","0.0012","18.387","0.002","90","","96.195","0.012","90","","1413.1","0.2","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 F6 I P -","- C12 H10 F6 I P -","- C48 H40 F24 I4 P4 -","4","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.035","0.0242","","","0.0581","0.0629","","","","","","1.03","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546014","11.7183","0.001","13.4322","0.0012","14.8978","0.0013","113.429","0.011","107.498","0.01","101.366","0.01","1913","0.4","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H22 Cl2 F18 I2 O3 -","- C33 H22 Cl2 F18 I2 O3 -","- C66 H44 Cl4 F36 I4 O6 -","2","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0526","0.0309","","","0.0561","0.0621","","","","","","1.014","","","","has coordinates,has disorder","196623","2020-10-21","18:00:00",""
"1546015","15.4248","0.0007","15.4248","0.0007","15.4248","0.0007","90","","90","","90","","3669.9","0.3","103","2","103","2","","","","","","","","5","P 43 3 2","P 4acd 2ab 3","212","","","","- C36 H24 B0.5 Br5.5 F8 -","- C36 H24 B0.537 Br5.463 F8.144 -","- C144 H96 B2.148 Br21.852 F32.576 -","4","0.166667","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0434","0.0297","","","0.0516","0.054","","","","","","1.107","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546016","15.2905","0.0008","15.2905","0.0008","15.2905","0.0008","90","","90","","90","","3574.9","0.3","103","2","103","2","","","","","","","","6","P 41 3 2","P 4bd 2ab 3","213","","","","- C36 H24 B Br3 Cl2 F10 -","- C36 H24 B Br3 Cl2 F10 -","- C144 H96 B4 Br12 Cl8 F40 -","4","0.166667","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0374","0.0246","","","0.0489","0.0517","","","","","","1.011","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546017","8.1574","0.0011","10.0848","0.0014","10.157","0.0016","89.158","0.005","72.819","0.004","66.607","0.005","727.64","0.19","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H12 B Br F4 O2 -","- C14 H12 B Br F4 O2 -","- C28 H24 B2 Br2 F8 O4 -","2","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0496","0.0338","","","0.0697","0.0745","","","","","","1.02","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546113","22.206","0.003","22.206","0.003","8.692","0.002","90","","90","","90","","4286.1","1.3","100","2","100","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C24 H18 B F10 N -","- C24 H18 B F10 N -","- C192 H144 B8 F80 N8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0371","0.0298","","","0.0792","0.0835","","","","","","1.124","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546114","22.206","0.003","22.206","0.003","8.692","0.002","90","","90","","90","","4286.1","1.3","100","2","100","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C24 H18 B F10 N -","- C24 H18 B F10 N -","- C192 H144 B8 F80 N8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0186","0.0183","","","","0.0157","0.0117","","","","","1.102","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546115","10.9323","0.0007","14.5698","0.001","21.091","0.0014","90","","90","","90","","3359.4","0.4","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H23 P S -","- C20 H23 P S -","- C160 H184 P8 S8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0326","0.0238","","","0.0839","0.0904","","","","","","1.106","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546116","10.932","0.002","14.57","0.002","21.091","0.003","90","","90","","90","","3359.4","0.9","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H23 P S -","- C20 H23 P S -","- C160 H184 P8 S8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0186","0.0183","","","","0.0157","0.0117","","","","","1.204","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546261","28.685","0.015","6.783","0.003","13.975","0.007","90","","94.175","0.007","90","","2712","2","110","","110","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate","","","- C14 H15 N3 O4 -","- C14 H15 N3 O4 -","- C112 H120 N24 O32 -","8","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0403","0.0383","","","0.1097","0.1119","","","","","","1.099","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546262","28.86","0.02","6.791","0.005","14.243","0.01","90","","95.4097","0.001","90","","2779","3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate","","","- C14 H15 N3 O4 -","- C14 H15 N3 O4 -","- C112 H120 N24 O32 -","8","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0564","0.0498","","","0.1347","0.1414","","","","","","1.081","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546263","8.439","0.006","14.091","0.009","12.167","0.008","90","","95.5","0.011","90","","1440.2","1.7","110","","110","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Ethylpyridinium 3,5-Dinitrobenzoate","","","- C14 H13 N3 O6 -","- C14 H13 N3 O6 -","- C56 H52 N12 O24 -","4","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0426","0.04","","","0.1134","0.1248","","","","","","1.143","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546264","8.574","0.009","14.346","0.015","12.19","0.013","90","","94.44","0.013","90","","1495","3","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Ethylpyridinium 3,5-Dinitrobenzoate","","","- C14 H13 N3 O6 -","- C14 H13 N3 O6 -","- C56 H52 N12 O24 -","4","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0626","0.0555","","","0.1606","0.1737","","","","","","1.135","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546265","6.631","0.005","7.032","0.006","14.216","0.012","87.967","0.017","88.58","0.03","80.207","0.018","652.7","0.9","110","","110","","","","","","","","","4","P -1","-P 1","2","3-Ethylpyridine 4-Nitrobenzoic acid","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0477","0.0427","","","0.1203","0.1338","","","","","","1.105","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546266","6.7302","0.0016","7.1859","0.0017","14.298","0.003","88.158","0.006","88.34","0.006","78.636","0.005","677.4","0.3","298","","298","","","","","","","","","4","P -1","-P 1","2","3-Ethylpyridine 4-Nitrobenzoic acid","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.1077","0.0646","","","0.1644","0.1894","","","","","","1.037","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546267","7.316","0.006","8.942","0.008","11.763","0.009","70.15","0.04","84.67","0.04","76.24","0.04","703","1","110","","110","","","","","","","","","5","P -1","-P 1","2","4-Methylpyridinium Pentachlorophenolate","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0494","0.0402","","","0.1228","0.1513","","","","","","1.299","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546268","7.389","0.008","8.922","0.008","12.014","0.012","69.82","0.03","85.61","0.04","76.26","0.04","722.1","1.3","298","","298","","","","","","","","","5","P -1","-P 1","2","4-Methylpyridinium Pentachlorophenolate","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0726","0.0505","","","0.1613","0.1943","","","","","","1.155","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546269","7.3382","0.0008","8.8986","0.0009","11.8245","0.0011","69.945","0.005","85.055","0.005","76.133","0.005","704.17","0.13","110","2","110","2","","","","","","","","5","P -1","-P 1","2","4-Methylpyridine Pentachlorophenol","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0614","0.0396","","","0.0964","0.1034","","","","","","1.102","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546270","7.3857","0.0008","8.9202","0.001","12.0227","0.0012","69.77","0.003","85.869","0.003","76.324","0.004","722.1","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","4-Methylpyridine Pentachlorophenol","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0936","0.0466","","","0.1136","0.1288","","","","","","1.04","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546475","11.5863","0.0005","9.608","0.0002","10.1371","0.0002","90","","118.906","0.002","90","","987.88","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H10 O11 Sm -","- C3 H6 O11 Sm -","- C12 H24 O44 Sm4 -","4","1","","Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V.","Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study","IUCrJ","2017","4","5","","","10.1107/S2052252517008624","","","0.71073","MoKα","","0.025","0.022","","","0.0538","0.0562","","","","","","1.043","","","","has coordinates","198455","2020-10-21","18:00:00",""
"1546476","8.4368","0.0003","9.7963","0.0003","9.4986","0.0004","90","","90.393","0.003","90","","785.04","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H6 O9 Sm -","- C3 H6 O9 Sm -","- C12 H24 O36 Sm4 -","4","1","","Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V.","Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study","IUCrJ","2017","4","5","","","10.1107/S2052252517008624","","","0.7093","","","0.0469","0.0299","","","0.059","0.0659","","","","","","1.037","","","","has coordinates","198455","2020-10-21","18:00:00",""
"1546775","6.8576","0.0003","8.1526","0.0003","7.7457","0.0002","90","","90","","90","","433.04","0.03","293","2","293","2","22600000","","22600000","","","","","4","P n a m","-P 2c 2n","62","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B8 Ca4 O32 Si8 -","4","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.0293","0.0262","","","0.0698","0.0723","","","","","","1.19","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546776","6.3537","0.0005","7.9518","0.0003","8.0112","0.0003","90","","90","","90","","404.75","0.04","293","2","293","2","25400000","","25400000","","","","","4","P n a m","-P 2c 2n","62","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B8 Ca4 O32 Si8 -","4","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29056","synchrotron","","0.0596","0.0423","","","0.1256","0.1783","","","","","","1.321","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546777","5.479","0.005","5.532","0.002","6.681","0.006","91.74","0.05","104.57","0.08","95.59","0.05","194.7","0.3","296","2","296","2","25400000","","25400000","","","","","4","P -1","-P 1","2","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B4 Ca2 O16 Si4 -","2","1","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.1154","0.0887","","","0.2368","0.2714","","","","","","1.12","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546778","7.9989","0.0017","7.8697","0.0014","6.249","0.003","90","","89.75","0.03","90","","393.4","0.2","293","2","293","2","32300000","","32300000","","","","","4","P 1 21/c 1","-P 2ybc","14","danburite","danburite","","- B4 Ca2 O16 Si4 -","- B4 Ca2 O16 Si4 -","- B8 Ca4 O32 Si8 -","2","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.1252","0.0979","","","0.2941","0.3095","","","","","","1.175","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546928","5.1","0.0004","6.285","0.0003","5.4295","0.0003","85.815","0.005","114.456","0.005","104.136","0.005","153.545","0.018","100","","100","","0","","","","","","","4","I 1","I 1","1","","zeta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","1.36489","","","","","","","has coordinates","209108","2020-10-21","18:00:00",""
"1546929","5.023","0.0004","5.9846","0.0004","5.4946","0.0005","90","","114.654","0.008","90","","150.11","0.02","100","","100","","0","","","","","","","4","P 1 n 1","P -2yac","7","","epsilon-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","1","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","1.36489","","","","","","","has coordinates","200123","2020-10-21","18:00:00",""
"1546930","5.0907","0.0002","6.25954","0.00016","5.3871","0.00019","90","","113.261","0.004","90","","157.709","0.01","290","","290","","0","","","","","","","4","P 1 21 1","P 2yb","4","","beta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","1","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","0.977798","","","","","","","has coordinates","200123","2020-10-21","18:00:00",""
"1546931","5.1029","0.0016","6.345","0.0012","5.4331","0.0018","85.91","0.03","114.26","0.03","103.55","0.03","155.85","0.09","290","","290","","0","","","","","","","4","I 1","I 1","1","","zeta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","0.977798","","","","","","","has coordinates","209108","2020-10-21","18:00:00",""
"1547808","8.0683","0.0004","10.7464","0.0006","15.6155","0.0008","90","","90.89","0.002","90","","1353.78","0.12","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0404","0.0327","","","0.0861","0.0916","","","","","","1.034","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547809","15.441","0.003","8.3179","0.0016","10.6014","0.0018","90","","90","","90","","1361.6","0.4","298","2","298","2","","","","","","","","5","P c a 21","P 2c -2ac","29","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0263","0.0245","","","0.0616","0.0626","","","","","","1.096","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547810","8.6916","0.0006","10.2641","0.0007","15.4965","0.001","90","","90.186","0.002","90","","1382.46","0.16","338","2","338","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0934","0.0811","","","0.2905","0.2943","","","","","","1.535","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547811","8.266","0.002","10.917","0.002","15.734","0.003","90","0.03","95.82","0.03","90","0.03","1412.5","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br2 N3 O2 -","- C13 H9 Br2 N3 O2 -","- C52 H36 Br8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71075","MoKα","","0.0664","0.047","","","0.0954","0.1028","","","","","","1.053","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547812","9.8084","0.0007","10.7751","0.0008","13.9516","0.0009","103.219","0.003","94.907","0.003","91.018","0.003","1429.11","0.17","298","2","298","2","","","","","","","","5","P -1","-P 1","2","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br2 N3 O2 -","- C13 H9 Br2 N3 O2 -","- C52 H36 Br8 N12 O8 -","4","2","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0591","0.0478","","","0.1102","0.118","","","","","","1.042","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547813","8.2475","0.0009","10.8035","0.0011","15.7971","0.0015","90","","96.098","0.003","90","","1399.6","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br Cl N3 O2 -","- C13 H9 Br Cl N3 O2 -","- C52 H36 Br4 Cl4 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0391","0.0354","","","0.0963","0.099","","","","","","1.077","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547814","8.651","0.002","10.446","0.003","15.68","0.004","90","","94.116","0.011","90","","1413.3","0.6","368","2","368","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br Cl N3 O2 -","- C13 H9 Br Cl N3 O2 -","- C52 H36 Br4 Cl4 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.135","0.0878","","","0.1796","0.2015","","","","","","1.143","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547815","8.2946","0.0005","11.2673","0.0006","16.2177","0.001","90","","97.993","0.002","90","","1500.95","0.15","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 I2 N3 O2 -","- C13 H9 I2 N3 O2 -","- C52 H36 I8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0307","0.0272","","","0.067","0.0698","","","","","","1.111","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547816","7.897","0.002","10.396","0.002","14.989","0.003","90","0.03","92.27","0.03","90","0.03","1229.6","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 F2 N3 O2 -","- C13 H9 F2 N3 O2 -","- C52 H36 F8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71075","MoKα","","0.0716","0.0457","","","0.1088","0.1229","","","","","","1.096","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1548112","3.7833","0.0003","7.6139","0.0007","20.1473","0.0018","90","","92.131","0.007","90","","579.96","0.09","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd Cl2 N4 O2 -","- C8 H8 Cd Cl2 N4 O2 -","- C16 H16 Cd2 Cl4 N8 O4 -","2","0.5","LQ5009","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0492","0.047","","","0.1074","0.108","","","","","","1.532","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548113","3.9043","0.0002","7.718","0.0005","20.6142","0.0014","90","","92.442","0.005","90","","620.61","0.07","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Br2 Cd N4 O2 -","- C8 H8 Br2 Cd N4 O2 -","- C16 H16 Br4 Cd2 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0397","0.0384","","","0.0989","0.0993","","","","","","1.377","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548114","4.1497","0.0002","7.8783","0.0004","21.0091","0.0014","90","","92.551","0.004","90","","686.16","0.07","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd I2 N4 O2 -","- C8 H8 Cd I2 N4 O2 -","- C16 H16 Cd2 I4 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0275","0.0254","","","0.0574","0.0584","","","","","","1.187","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548115","3.884","0.0003","23.164","0.002","7.0359","0.0008","90","","93.712","0.009","90","","631.68","0.1","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H8 Br2 Cd N4 O2 -","- C8 H8 Br2 Cd N4 O2 -","- C16 H16 Br4 Cd2 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.055","0.0445","","","0.0962","0.1012","","","","","","1.147","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548116","4.0953","0.0003","7.8089","0.0006","21.7078","0.0013","90","","92.307","0.006","90","","693.65","0.08","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd I2 N4 O2 -","- C8 H8 Cd I2 N4 O2 -","- C16 H16 Cd2 I4 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0556","0.0501","","","0.1437","0.1491","","","","","","1.171","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548117","18.259","0.0012","3.867","0.0002","24.2737","0.0018","90","","95.491","0.006","90","","1706.04","0.19","150","2","150","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C16 H12 Br2 Cd N4 O2 -","- C16 H12 Br2 Cd N4 O2 -","- C64 H48 Br8 Cd4 N16 O8 -","4","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.069","0.0551","","","0.1629","0.1769","","","","","","1.076","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548118","19.7099","0.0005","6.8535","0.0002","13.631","0.0004","90","","98.052","0.003","90","","1823.15","0.09","296","2","296","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C16 H12 Cd I2 N4 O2 -","- C16 H12 Cd I2 N4 O2 -","- C64 H48 Cd4 I8 N16 O8 -","4","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0431","0.0382","","","0.0936","0.098","","","","","","1.087","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548908","9.609","0.0017","9.609","0.0017","9.609","0.0017","94.46","0.03","94.46","0.03","94.46","0.03","878.7","0.3","293","2","293","2","","","","","","","","3","R -3 :R","-P 3*","148","","","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","1","SP5002","Tinti, Gemma; Fröjdh, Erik; van Genderen, Eric; Gruene, Tim; Schmitt, Bernd; de Winter, D. A. Matthijs; Weckhuysen, Bert M.; Abrahams, Jan Pieter","Electron crystallography with the EIGER detector","IUCrJ","2018","5","2","190","199","10.1107/S2052252518000945","","","0.02508","","","0.2532","0.2225","","","0.4999","0.5177","","","","","","1.304","","","","has coordinates","206765","2020-10-21","18:00:00",""
"1549161","7.4159","0.0016","19.318","0.004","7.3457","0.0016","90","","90","","90","","1052.3","0.4","120","","120","","","","","","","","","5","P n n m","-P 2 2n","58","","Catena(bis(mu3-dimethylmalonato-O,O',O'',O''')-(mu2-4,4'-bipyridine-N,N') -diaqua-dizinc(II))","","- C20 H24 N2 O10 Zn2 -","- C20 H24 N2 O10 Zn2 -","- C40 H48 N4 O20 Zn4 -","2","0.25","LQ5010","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.1021","0.0657","","","0.1305","0.1448","","","","","","1.043","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549162","8.2852","0.0011","10.4999","0.0014","21.684","0.003","90","","117.282","0.003","90","","1676.5","0.4","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene)- zinc(II) monohydrate)","","- C17 H18 N2 O5 Zn -","- C17 H18 N2 O5 Zn -","- C68 H72 N8 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0726","0.0512","","","0.0948","0.1013","","","","","","0.998","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549163","8.3","0.0017","10.4","0.002","19.74","0.004","90","","90","","90","","1704","0.6","100","","100","","","","","","","","","5","P n n a","-P 2a 2bc","52","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene-N,N')- zinc(II) (mu-Dimethylmalonato-O,O')(mu!4$-tetrakis(4- pyridyl)cyclobutane-N,N',N'',N''')- zinc(II) hydrate)","","- C17 H17 N2 O4.25 Zn -","- C17 H17 N2 O4.25 Zn -","- C68 H68 N8 O17 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.9699","synchrotron","","0.1459","0.0934","","","0.1857","0.2141","","","","","","1.045","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549164","18.0211","0.0008","5.8795","0.0002","21.7192","0.0012","90","","113.89","0.001","90","","2104.1","0.17","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena(Bis(hydrogen dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene)- zinc(II))","","- C22 H24 N2 O8 Zn -","- C22 H24 N2 O8 Zn -","- C88 H96 N8 O32 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0298","0.0264","","","0.0679","0.0689","","","","","","1.134","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549165","8.4434","0.0014","10.3811","0.0018","21.551","0.004","90","","115.928","0.004","90","","1698.8","0.5","120","0.2","120","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethane)- zinc(II) monohydrate)","","- C17 H20 N2 O5 Zn -","- C17 H20 N2 O5 Zn -","- C68 H80 N8 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0908","0.0704","","","0.145","0.1528","","","","","","0.999","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549166","11.1832","0.0008","8.2422","0.0006","23.832","0.0017","90","","99.143","0.002","90","","2168.8","0.3","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-4,4'-bipyridine-N,N')-bis(4,4'-bipyridine)-bis(mu-diethylmalonato- O,O')-dizinc(II) dihydrate)","","- C22 H24 N3 O5 Zn -","- C22 H24 N3 O5 Zn -","- C88 H96 N12 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0808","0.0471","","","0.0891","0.1028","","","","","","1.013","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549167","22.6008","0.0012","11.4154","0.0006","17.1552","0.0009","90","","120.308","0.001","90","","3821.1","0.4","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena((mu-4,4'-bipyridine-N,N')-tetraaqua-zinc(II) bis(hydrogen diethylmalonate) 4,4'-bipyridine dihydrate)","","- C34 H50 N4 O14 Zn -","- C34 H50 N4 O14 Zn -","- C136 H200 N16 O56 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0381","0.0289","","","0.0708","0.0749","","","","","","1.021","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549168","9.8266","0.0005","22.0654","0.0012","22.1641","0.0011","90","","90","","90","","4805.8","0.4","120","","120","","","","","","","","","5","C m c m","-C 2c 2","63","","Catena((mu-1,2-bis(4-pyridine)ethylene-N,N')- (mu-diethylmalonato-O,O')-zinc(II) 1,2-bis(4-pyridine)ethylene solvate)","","- C22 H22.5 N2.5 O4 Zn -","- C22 H22.25 N2.5 O4 Zn -","- C176 H178 N20 O32 Zn8 -","8","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0768","0.0516","","","0.1293","0.1398","","","","","","1","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549169","9.845","0.008","22.082","0.017","21.905","0.017","90","","90","","90","","4762","6","120","2","120","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Catena(tris(mu-1,2-bis(4-pyridine)ethylene-N,N')-(mu-tetrakis(4-pyridyl) cyclobutane-N,N')-tetrakis(mu-diethylmalonato-O,O')-tetrazinc(II)","","- C22 H22.5 N2.5 O4 Zn -","- C22 H22.5 N2.5 O4 Zn -","- C176 H180 N20 O32 Zn8 -","8","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.235","0.1144","","","0.1887","0.2372","","","","","","1.008","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549170","22.881","0.002","6.8976","0.0006","14.1573","0.0012","90","","117.532","0.002","90","","1981.3","0.3","120","","120","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","(1,2-Bis(4-pyridine)ethylene-N)-tetraaqua-zinc(II) bis(hydrogen diethylmalonate)","","- C38 H48 N4 O12 Zn -","- C38 H48 N4 O12 Zn -","- C76 H96 N8 O24 Zn2 -","2","0.25","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0616","0.0518","","","0.1252","0.1315","","","","","","1.033","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549171","26.8028","0.0019","6.8933","0.0005","23.069","0.0017","90","","110.021","0.001","90","","4004.6","0.5","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena(1,2-Bis(4-pyridine)ethylene-N)-tetraaqua-zinc(II) (mu-tetrakis(4-pyridyl) cyclobutane-N,N')-tetraaqua-zinc(II) tetrakis(hydrogen diethylmalonate)","","- C38 H48 N4 O12 Zn -","- C38 H48 N4 O12 Zn -","- C152 H192 N16 O48 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.095","0.0549","","","0.1497","0.1762","","","","","","1.033","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549172","24.662","0.003","37.18","0.005","8.7826","0.0012","90","","90","","90","","8053.1","1.8","120","","120","","","","","","","","","5","C 2 2 21","C 2c 2","20","","","","- C19 H22.75 N2 O4.38 Zn -","- C19 H22.75 N2 O4.375 Zn -","- C304 H364 N32 O70 Zn16 -","16","2","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.1123","0.0646","","","0.1268","0.1497","","","","","","1.014","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549175","43.822","0.009","5.689","0.001","48.331","0.01","90","","106.79","0.03","90","","11535","4","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 S3 -","- C12 H8 S3 -","- C504 H336 S126 -","42","10.5","","Resel, Roland; Jones, Andrew O. F.; Schweicher, Guillaume; Fischer, Roland; Demitri, Nicola; Geerts, Yves Henri","Polymorphism of terthiophene with surface confinement","IUCrJ","2018","5","3","","","10.1107/S2052252518003949","","","0.7","Synchrotron","","0.0908","0.0631","","","0.1687","0.1909","","","","","","1.029","","","","has coordinates,has disorder","207192","2020-10-21","18:00:00",""
"1549229","10.8022","0.0002","13.9084","0.0002","14.6076","0.0003","115.284","0.001","109.088","0.002","90.525","0.001","1846.65","0.07","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene, acetic acid and DMSO","Triamterenium acetate, DMSO solvate","","- C16 H21 N7 O3 S -","- C16 H21 N7 O3 S -","- C64 H84 N28 O12 S4 -","4","2","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.0811","0.0466","","","0.1179","0.126","","","","","","0.935","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549230","13.5226","0.0007","14.9966","0.0007","10.6958","0.0005","90","","104.179","0.002","90","","2102.95","0.18","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Triamterene, succinic acid and DMSO","Triamterenium succinate, DMSO solvate","","- C18 H23 N7 O5 S -","- C18 H23 N7 O5 S -","- C72 H92 N28 O20 S4 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.0896","0.0364","","","0.0693","0.0735","","","","","","0.747","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549231","11.0286","0.0003","13.7429","0.0004","14.9742","0.0005","115.247","0.002","109.951","0.004","90.122","0.002","1900.25","0.12","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene, adipic acid and DMSO","Triamterenium adipate, DMSO solvate","","- C34 H44 N14 O6 S2 -","- C34 H44 N14 O6 S2 -","- C68 H88 N28 O12 S4 -","2","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.1007","0.0729","","","0.1727","0.1911","","","","","","1.022","","","","has coordinates,has disorder","207260","2020-10-21","18:00:00",""
"1549232","14.075","0.0005","14.8889","0.0006","19.635","0.002","86.408","0.002","88.142","0.003","71.702","0.002","3898.7","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Triamterene, pimelic acid and DMSO","Triamterenium pimelate, DMSO solvate","","- C35 H46 N14 O6 S2 -","- C35 H46 N14 O6 S2 -","- C140 H184 N56 O24 S8 -","4","2","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.2057","0.0788","","","0.1951","0.22","","","","","","0.945","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549233","15.0338","0.0003","11.5004","0.0002","24.396","0.0006","90","","104.539","0.001","90","","4082.87","0.15","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Triamterene, azelaic acid and DMSO","Triamterenium azelate, DMSO solvate","","- C37 H50 N14 O6 S2 -","- C37 H50 N14 O6 S2 -","- C148 H200 N56 O24 S8 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.1039","0.0587","","","0.1461","0.1634","","","","","","1.033","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549234","14.8461","0.0002","12.3081","0.0003","21.285","0.0005","90","","105.176","0.001","90","","3753.71","0.14","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Triamterene, nicotinic acid and DMSO","Triamterenium nicotinate, Triamterene and DMSO solvate","","- C34 H39 N15 O4 S2 -","- C34 H39 N15 O4 S2 -","- C136 H156 N60 O16 S8 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.0925","0.0414","","","0.0803","0.0887","","","","","","0.897","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549235","11.2398","0.0003","13.2439","0.0003","15.4624","0.0004","113.595","0.002","103.527","0.003","91.977","0.002","2029.46","0.1","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene and Ibuprofen salt, DMSO solvate","Triamterene and Ibuprofen, DMSO solvate","","- C39 H46 N14 O3 S -","- C39 H46 N14 O3 S -","- C78 H92 N28 O6 S2 -","2","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.109","0.0737","","","0.1891","0.2145","","","","","","1.021","","","","has coordinates,has disorder","207260","2020-10-21","18:00:00",""
"1549267","9.3241","0.0008","9.5329","0.0008","12.0593","0.0014","83.218","0.008","66.653","0.007","80.098","0.007","967.99","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","5,6,10b-triazaacephenanthrylene","","- C26 H15 N5 O -","- C26 H15 N5 O -","- C52 H30 N10 O2 -","2","1","","Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.","π‒π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene","IUCrJ","2018","5","3","","","10.1107/S2052252518001987","","","1.54184","CuKα","","0.122","0.0621","","","0.1407","0.1962","","","","","","1.047","","","","has coordinates","207406","2020-10-21","18:00:00",""
"1549268","9.2504","0.0005","9.4009","0.0008","11.9245","0.0006","84.147","0.006","67.347","0.005","81.113","0.006","944.47","0.11","119.9","0.1","119.9","0.1","","","","","","","","4","P -1","-P 1","2","","5,6,10b-triazaacephenanthrylene","","- C26 H15 N5 O -","- C26 H15 N5 O -","- C52 H30 N10 O2 -","2","1","","Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.","π‒π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene","IUCrJ","2018","5","3","","","10.1107/S2052252518001987","","","1.54184","CuKα","","0.0916","0.0681","","","0.1844","0.217","","","","","","1.063","","","","has coordinates","207406","2020-10-21","18:00:00",""
"1549525","8.1481","0.0001","6.8774","0.0001","10.9947","0.0001","90","","95.97","0.001","90","","612.777","0.013","89.9","0.3","89.9","0.3","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","cytosinium chloride","","- C4 H6 Cl N3 O -","- C4 H6 Cl N3 O -","- C16 H24 Cl4 N12 O4 -","4","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0159","","","0.0237","0.0237","","","","","","1.21","","","","has coordinates","208221","2020-10-21","18:00:00",""
"1549526","8.6936","0.0001","4.8189","0.0001","17.6971","0.0001","90","","93.526","0.001","90","","739.992","0.018","89.9","0.3","89.9","0.3","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","adeninium chloride hemihydrate","","- C5 H7 Cl N5 O0.5 -","- C5 H7 Cl N5 O0.5 -","- C20 H28 Cl4 N20 O2 -","4","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0217","","","0.0283","0.0283","","","","","","1.21","","","","has coordinates","288248","2023-12-12","12:55:26",""
"1549527","13.5939","0.0005","6.4841","0.0002","9.86","0.0004","90","","90","","90","","869.1","0.05","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","guaninium dichloride","","- C2.5 H3.5 Cl N2.5 O0.5 -","- C2.5 H3.5 Cl N2.5 O0.5 -","- C20 H28 Cl8 N20 O4 -","8","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0179","","","0.019","0.019","","","","","","1.05","","","","has coordinates","208221","2020-10-21","18:00:00",""
"1549598","7.5787","0.0007","7.6707","0.0004","2.8836","0.0001","90","","90","","90","","167.635","0.019","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.857 O9.571 Si1.143 -","- Al4.856 O9.57 Si1.144 -","- Al4.856 O9.57 Si1.144 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0384","0.0371","","","0.1028","0.1044","","","","1.12","1.12","1.01","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549599","7.577","0.002","7.6727","0.0018","2.8804","0.001","90","","90","","90","","167.46","0.08","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.832 O9.584 Si1.168 -","- Al4.832 O9.584 Si1.168 -","- Al4.832 O9.584 Si1.168 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0347","0.0312","","","0.0846","0.0885","","","","1.27","1.27","1.08","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549600","7.5768","0.0013","7.676","0.0016","2.8833","0.0012","90","","90","","90","","167.69","0.08","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.868 O9.566 Si1.132 -","- Al4.868 O9.566 Si1.132 -","- Al4.868 O9.566 Si1.132 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0423","0.0374","","","0.1056","0.1105","","","","1.95","1.95","1.44","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549601","7.577","0.002","7.6738","0.0019","2.8823","0.001","90","","90","","90","","167.59","0.08","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.853 O9.574 Si1.147 -","- Al4.8528 O9.5728 Si1.1472 -","- Al4.8528 O9.5728 Si1.1472 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.031","0.0252","","","0.0916","0.0971","","","","1.37","1.37","1.03","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549602","13.0184","0.0013","9.7153","0.001","19.986","0.002","90","","104.649","0.005","90","","2445.6","0.4","298","2","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(I4F16cb)2(bpe)","rctt-tetrakis-(4-iodo-2,3,5,6-tetrafluorophenyl)cyclobutane, trans-1,2-bis-(4-pyridyl)-ethene","","- C52 H24 F16 I4 N4 -","- C52 H24 F16 I4 N4 -","- C104 H48 F32 I8 N8 -","2","0.5","","Sinnwell, Michael A.; Blad, Jared N.; Thomas, Logan R.; MacGillivray, Leonard R.","Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization","IUCrJ","2018","5","4","","","10.1107/S2052252518007583","","","0.71073","MoKα","","0.031","0.0198","","","0.0408","0.046","","","","","","1.085","","","","has coordinates,has disorder","208624","2020-10-21","18:00:00",""
"1549603","12.9647","0.0013","10.2219","0.001","19.519","0.01","90","","109.387","0.005","90","","2440.1","1.3","298","2","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(I4F16cb)(tpcb)","rctt-tetrakis-(4-iodo-2,3,5,6-tetrafluorophenyl)cyclobutane, rctt-tetrakis(4-pyridyl)-cyclobutane","","- C52 H24 F16 I4 N4 -","- C52 H24 F16 I4 N4 -","- C104 H48 F32 I8 N8 -","2","0.5","","Sinnwell, Michael A.; Blad, Jared N.; Thomas, Logan R.; MacGillivray, Leonard R.","Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization","IUCrJ","2018","5","4","","","10.1107/S2052252518007583","","","0.71073","MoKα","","0.0626","0.033","","","0.0548","0.0627","","","","","","1.043","","","","has coordinates,has disorder","208624","2020-10-21","18:00:00",""
"1549713","9.7187","0.0004","11.2496","0.0005","21.8708","0.0007","88.401","0.003","83.848","0.003","64.446","0.004","2144.39","0.16","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H46 Mn0.5 N6 O14 S2 -","- C42 H46 Mn0.5 N6 O14 S2 -","- C84 H92 Mn N12 O28 S4 -","2","1","","Fidalgo-Marijuan, Arkaitz; Amayuelas, Eder; Barandika, Gotzone; Larrea, Edurne S.; Bazán, Begoña; Urtiaga, Miren Karmele; Iglesias, Marta; Arriortua, María Isabel","Double role of metalloporphyrins in catalytic bioinspired supramolecular metal‒organic frameworks (SMOFs)","IUCrJ","2018","5","5","","","10.1107/S2052252518007856","","","1.54184","CuKα","","0.0984","0.0609","","","0.1516","0.1742","","","","","","1.012","","","","has coordinates,has disorder","209167","2020-10-21","18:00:00",""
"1549881","7.6043","0.0007","13.4161","0.0013","11.8847","0.0011","90","","103.676","0.003","90","","1178.1","0.19","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H8 Br N O Se -","- C13 H8 Br N O Se -","- C52 H32 Br4 N4 O4 Se4 -","4","1","","Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak","Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis","IUCrJ","2018","5","5","647","653","10.1107/S2052252518011041","","","0.56086","AgKα","","0.0162","0.0162","","","0.0343","0.0343","","","","","","1.012","","","","has coordinates","210481","2020-10-21","18:00:00",""
"1549947","8.99566","0.00012","21.5226","0.0003","9.8982","0.00012","90","","90","","90","","1916.39","0.04","380","","380","","","","","","","","","3","P c a m","-P 2c 2ac","57","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C80 H96 N16 -","8","1","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","powder diffraction","x-ray","1.54051","CuKα-1-","","0.0611","0.0442","","0.0448","0.0415","","","","1.28","","","","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1549948","9.0006","0.0002","20.7778","0.0004","9.7487","0.0002","90","","90","","90","","1823.13","0.07","200","0.1","200","0.1","","","","","","","","3","P c a 21","P 2c -2ac","29","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C80 H96 N16 -","8","2","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","","x-ray","1.5418","CuKα","","0.0315","0.0311","","","0.044","0.0441","","","","3.08","3.08","3.06","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1549949","8.6825","0.0008","42.095","0.006","9.7523","0.0009","90","","90","","90","","3564.4","0.7","150.01","0.1","150.01","0.1","","","","","","","","3","P n a 21","P 2c -2n","33","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C160 H192 N32 -","16","4","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","","x-ray","1.5418","CuKα","","0.0416","0.0405","","","0.0642","0.0645","","","","3.57","3.57","3.53","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1550099","11.0695","0.0002","17.736","0.0003","13.5179","0.0003","90","","97.3794","0.0019","90","","2631.97","0.09","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_Salt","","","- C31 H34 N2 O5 -","- C31 H34 N2 O5 -","- C124 H136 N8 O20 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0665","0.0566","","","0.1488","0.153","","","","","","1.13","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550100","11.235","0.0005","17.6516","0.0006","13.4798","0.0006","90","","96.269","0.004","90","","2657.27","0.19","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_Salt","","","- C31 H34 N2 O6 -","- C31 H34 N2 O6 -","- C124 H136 N8 O24 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0859","0.0638","","","0.1599","0.1699","","","","","","1.099","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550101","11.3258","0.0004","17.8349","0.0007","13.4077","0.0007","90","","95.8","0.004","90","","2694.4","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1036","0.0883","","","0.2498","0.2555","","","","","","1.146","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550102","10.843","0.004","17.862","0.006","13.913","0.006","90","","91.715","0.012","90","","2693.4","1.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 4-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0732","0.0538","","","0.1283","0.1417","","","","","","1.068","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550103","11.4733","0.0003","17.6286","0.0005","13.653","0.0004","90","","93.29","0.002","90","","2756.88","0.13","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_2, 6-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H33.5 N2 O7 -","- C124 H134 N8 O28 -","4","2","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0791","0.0607","","","0.154","0.1696","","","","","","1.046","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1550104","11.197","0.002","17.627","0.004","13.199","0.003","90","","96.347","0.006","90","","2589.1","1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O5.9 -","- C31 H34 N2 O5.9 -","- C124 H136 N8 O23.6 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0443","0.0411","","","0.1168","0.1223","","","","","","1.1","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550105","11.282","0.004","17.856","0.007","13.46","0.005","90","","96.06","0.012","90","","2696.4","1.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.42 N2 O6.42 -","- C31 H34.42 N2 O6.42 -","- C124 H137.68 N8 O25.68 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0861","0.0688","","","0.2169","0.2274","","","","","","1.616","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550106","11.346","0.002","17.508","0.004","13.4","0.003","90","","98.15","0.03","90","","2635","1","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_Benzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C62 H67.84 N4 O11.72 -","- C62 H67.84 N4 O11.72 -","- C124 H135.68 N8 O23.44 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.126","0.0832","","","0.1481","0.1634","","","","","","1.056","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550107","11.253","0.004","17.66","0.006","13.247","0.004","90","","95.787","0.011","90","","2619.1","1.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.51 -","- C31 H34 N2 O6.51 -","- C124 H136 N8 O26.04 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0621","0.0523","","","0.1471","0.1536","","","","","","1.103","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550108","11.176","0.004","17.608","0.005","13.305","0.004","90","","95.426","0.01","90","","2606.5","1.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.55 N2 O6.14 -","- C31 H34.55 N2 O6.14 -","- C124 H138.2 N8 O24.56 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0789","0.062","","","0.1334","0.1402","","","","","","1.116","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550109","11.487","0.007","17.514","0.01","13.31","0.009","90","","95.95","0.03","90","","2663","3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.47 -","- C31 H34 N2 O6.47 -","- C124 H136 N8 O25.88 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1409","0.1043","","","0.2066","0.2215","","","","","","1.119","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550110","11.195","0.015","17.69","0.03","13.449","0.018","90","","94.4","0.05","90","","2656","7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O7 -","- C31 H34.0026 N2 O7 -","- C124 H136.01 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1194","0.0993","","","0.2094","0.2194","","","","","","1.181","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550111","11.475","0.006","17.669","0.009","13.248","0.007","90","","94.87","0.02","90","","2676","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H33 N2 O7 -","- C31 H33 N2 O7 -","- C124 H132 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1286","0.1109","","","0.2424","0.2508","","","","","","1.208","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550112","11.296","0.002","17.807","0.004","13.459","0.003","90","0.03","95.99","0.03","90","0.03","2692.5","1","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid _2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.12 N2 O6.33 -","- C31 H34.12 N2 O6.33 -","- C124 H136.48 N8 O25.32 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0542","0.0447","","","0.1259","0.1376","","","","","","1.067","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550113","11.199","0.02","17.71","0.03","13.4","0.03","90","","94.85","0.07","90","","2648","9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.17 -","- C31 H34 N2 O6.17 -","- C124 H136 N8 O24.68 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1483","0.1065","","","0.19","0.2065","","","","","","1.073","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550114","11.369","0.004","17.66","0.006","13.539","0.005","90","","95.632","0.017","90","","2705.2","1.7","293.15","","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.27 -","- C31 H34 N2 O6.27 -","- C124 H136 N8 O25.08 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1275","0.0894","","","0.1744","0.1899","","","","","","1.057","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550115","11.102","0.005","17.701","0.009","13.437","0.006","90","","94.667","0.018","90","","2632","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.46 -","- C31 H34 N2 O6.46 -","- C124 H136 N8 O25.84 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.107","0.0986","","","0.2434","0.2556","","","","","","1.003","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550116","11.41","0.004","17.772","0.006","13.55","0.005","90","","95.891","0.019","90","","2733.1","1.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.4 -","- C31 H34 N2 O6.4 -","- C124 H136 N8 O25.6 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.093","0.0753","","","0.1535","0.1627","","","","","","1.058","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550117","11.405","","17.746","","13.511","","90","","95.49","","90","","2721.99","","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.81 -","- C31 H34 N2 O6.81 -","- C124 H136 N8 O27.24 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.128","0.081","","","0.1985","0.2254","","","","","","1.104","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550118","11.246","0.01","17.607","0.016","13.523","0.013","90","","94.19","0.04","90","","2671","4","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy","","","- C62 H68.91 N4 O13.03 -","- C62 H68.91 N4 O13.03 -","- C124 H137.82 N8 O26.06 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1804","0.0967","","","0.1676","0.1976","","","","","","1.038","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550119","11.319","0.002","17.672","0.004","13.391","0.003","90","0.03","93.9","0.03","90","0.03","2672.4","1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0783","0.0718","","","0.1509","0.1541","","","","","","1.191","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550120","11.153","0.004","17.701","0.005","13.336","0.004","90","","95.232","0.017","90","","2621.8","1.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31.1 H33.33 N2 O6.35 -","- C31.1 H33.33 N2 O6.35 -","- C124.4 H133.32 N8 O25.4 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0823","0.0644","","","0.1626","0.1764","","","","","","1.169","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550121","11.404","0.005","17.591","0.008","13.269","0.006","90","","95.526","0.015","90","","2649","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.69 -","- C31 H34 N2 O6.69 -","- C124 H136 N8 O26.76 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1057","0.0837","","","0.1639","0.1752","","","","","","1.055","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550122","11.237","0.005","17.571","0.006","13.374","0.006","90","","94.584","0.016","90","","2632.2","1.9","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C62 H67.8 N4 O12.63 -","- C62 H67.8 N4 O12.63 -","- C124 H135.6 N8 O25.26 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0744","0.053","","","0.1337","0.153","","","","","","1.067","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550123","11.279","0.005","17.633","0.007","13.377","0.006","90","","94.51","0.02","90","","2652","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.49 -","- C31 H34 N2 O6.49 -","- C124 H136 N8 O25.96 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0872","0.0722","","","0.1544","0.1622","","","","","","1.188","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550124","11.074","0.002","17.895","0.003","14","0.002","90","","92.859","0.008","90","","2770.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2,4,6-trihydroxybenzoic acid salt","","","- C31 H34 N2 O8 -","- C31 H34 N2 O8 -","- C124 H136 N8 O32 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0643","0.0459","","","0.1221","0.142","","","","","","1.117","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550146","6.0671","0.0004","7.5611","0.0005","13.8523","0.0009","92.078","0.003","93.838","0.002","90.994","0.003","633.49","0.07","100","","100","","","","","","","","","3","P -1","-P 1","2","","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C32 H28 O6 -","2","1","LQ5013","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.0486","0.0372","","","0.1107","0.1187","","","","","","1.044","","","","has coordinates,has disorder","211703","2020-10-21","18:00:00",""
"1550147","6.113","0.0005","7.3809","0.0006","55.524","0.005","90","","90","","90","","2505.2","0.4","100","","100.03","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.1113","0.0612","","","0.1396","0.1604","","","","","","1.073","","","","has coordinates","211703","2020-10-21","18:00:00",""
"1550148","6.113","0.0005","7.3809","0.0006","55.524","0.005","90","","90","","90","","2505.2","0.4","100","","100.03","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","ketoprophen","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.094","0.038","","","","0.098","0.047","","","","","1.444","","","","has coordinates","211703","2020-10-21","18:00:00",""
"1550342","10.8431","0.0006","11.8835","0.0006","14.4823","0.0009","90","","109.361","0.007","90","","1760.57","0.19","150","2","150","0.14","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Timi-Cu","","","- C15.5 H17 Cu N3.5 O5.75 -","- C15.5 H16.5 Cu N3.5 O5.75 -","- C62 H66 Cu4 N14 O23 -","4","1","LQ5014","Wang, Sujuan; Wei, Zhang-Wen; Zhang, Jianyong; Jiang, Long; Liu, Dingxin; Jiang, Ji-Jun; Si, Rui; Su, Cheng-Yong","Framework disorder and its effect on selective hysteretic sorption of a T-shaped azole-based metal‒organic framework","IUCrJ","2019","6","1","","","10.1107/S2052252518015749","","","1.5418","CuKα","","0.0984","0.084","","","0.2296","0.2447","","","","","","1.073","","","","has coordinates,has disorder","212515","2020-10-21","18:00:00",""
"1550370","8.2674","0.0002","11.66","0.0004","8.1483","0.0002","90","","90","","90","","785.48","0.04","122","","122","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1189","0.088","","","0.1048","0.1067","","","","6.6","6.6","4.66","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550371","8.2556","0.0002","11.6519","0.0003","8.1508","0.0003","90","","90","","90","","784.05","0.04","106","","106","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1012","0.0836","","","0.0965","0.0982","","","","5.91","5.91","4.79","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550372","8.2702","0.0003","11.6766","0.0004","8.1631","0.0006","90","","90","","90","","788.29","0.07","90","","90","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1449","0.103","","","0.1293","0.1326","","","","7.08","7.08","5.06","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550373","8.2548","0.0003","11.6547","0.0006","8.1521","0.0003","90","","90","","90","","784.29","0.06","86","","86","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1469","0.1099","","","0.1297","0.1326","","","","7.7","7.7","5.59","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550383","7.5885","0.0007","10.8399","0.0012","11.0776","0.0013","90","","108.788","0.007","90","","862.67","0.16","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 Eu4 F2 O8 -","- Al2 Eu4 F1.99 O8 -","- Al8 Eu16 F7.96 O32 -","4","1","","Morán-Ruiz, Aroa; Wain-Martin, Aritza; Orera, Alodia; Sanjuán, María Luisa; Larrañaga, Aitor; Slater, Peter R.; Arriortua, Maribel","Synthesis of new Ln~4~(Al~2~O~6~F~2~)O~2~ (Ln = Sm, Eu, Gd) phases with a cuspidine-related structure","IUCrJ","2019","6","1","128","135","10.1107/S205225251801744X","powder diffraction","","1.54059","CuKα","","","","","","","","","11.8828","5.726","","","","","","","has coordinates","213467","2020-10-21","18:00:00",""
"1550384","7.6188","0.0008","10.8705","0.0012","11.1077","0.0013","90","","108.805","0.008","90","","870.84","0.17","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 F2 O8 Sm4 -","- Al2 F1.99 O8 Sm4 -","- Al8 F7.96 O32 Sm16 -","4","1","","Morán-Ruiz, Aroa; Wain-Martin, Aritza; Orera, Alodia; Sanjuán, María Luisa; Larrañaga, Aitor; Slater, Peter R.; Arriortua, Maribel","Synthesis of new Ln~4~(Al~2~O~6~F~2~)O~2~ (Ln = Sm, Eu, Gd) phases with a cuspidine-related structure","IUCrJ","2019","6","1","128","135","10.1107/S205225251801744X","powder diffraction","","1.54059","CuKα","","","","","","","","","13.0735","3.7488","","","","","","","has coordinates","213467","2020-10-21","18:00:00",""
"1550439","14.3334","0.0003","5.56223","0.0001","8.53021","0.00019","90","","92.0219","0.0015","90","","679.65","0.02","350","","350","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","trans,trans,anti,trans,trans-Perhydropyrene","(1,2,3,3ar,4,5,5at,6,7,8,8at,9,10,10ac,10bt,10cc)-hexadecahydropyrene","","- C16 H26 -","- C16 H26 -","- C32 H52 -","2","0.5","","van de Streek, Jacco; Alig, Edith; Parsons, Simon; Vella-Zarb, Liana","A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data","IUCrJ","2019","6","1","136","144","10.1107/S205225251801686X","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","0.798495","1.04883","","","","","","","has coordinates","213006","2020-10-21","18:00:00",""
"1550440","7.2588","0.0003","8.9399","0.0004","22.7927","0.0009","90","","95.818","0.004","90","","1471.47","0.11","183","","183","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Cl N2 O -","- C7 H15 Cl N2 O -","- C42 H90 Cl6 N12 O6 -","6","3","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0735","0.0517","","0.1277","0.1171","0.1277","","","","","","0.9968","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550441","13.4725","0.0002","9.8551","0.0001","32.7259","0.0004","90","","90","","90","","4345.11","0.09","160","","160","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H15 I N2 O -","- C7 H15 I N2 O -","- C112 H240 I16 N32 O16 -","16","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0529","0.0492","","0.1128","0.1105","0.1128","","","","","","1.0124","","","","has coordinates,has disorder","213007","2020-10-21","18:00:00",""
"1550442","7.2902","0.0002","8.9099","0.0003","7.8789","0.0003","90","","107.024","0.003","90","","489.35","0.03","160","","160","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Cl N2 O -","- C7 H15 Cl N2 O -","- C14 H30 Cl2 N4 O2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0358","0.0318","","0.0814","0.0785","0.0814","","","","","","0.9528","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550443","7.5269","0.0002","9.1017","0.0003","7.93","0.0003","90","","107.161","0.004","90","","519.08","0.03","160","","160","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Br N2 O -","- C7 H15 Br N2 O -","- C14 H30 Br2 N4 O2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0338","0.0293","","0.072","0.0703","0.072","","","","","","0.9715","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550444","7.585","0.0001","10.8242","0.0002","13.0468","0.0003","90","","90","","90","","1071.16","0.03","160","","160","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C7 H15 I N2 O -","- C7 H15 I N2 O -","- C28 H60 I4 N8 O4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0138","0.0133","","0.0296","0.0294","0.0296","","","","","","0.9879","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550445","9.4006","0.0001","13.2619","0.0002","16.6581","0.0002","90","","90","","90","","2076.76","0.05","160","","160","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C14 H30 B Cl F4 N4 O2 -","- C14 H30 B Cl F4 N4 O2 -","- C56 H120 B4 Cl4 F16 N16 O8 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0349","0.0329","","0.0903","0.0888","0.0903","","","","","","0.996","","","","has coordinates,has disorder","213007","2020-10-21","18:00:00",""
"1550446","6.106","0.0003","9.0317","0.0006","42.33","0.004","90","","90","","90","","2334.4","0.3","160","","160","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 Br N2 O4 S -","- C22 H27 Br N2 O4 S -","- C88 H108 Br4 N8 O16 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0768","0.0669","","0.0915","0.0899","0.0915","","","","","","1.0929","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550447","6.2219","0.0001","9.0228","0.0001","43.0569","0.0005","90","","90","","90","","2417.17","0.05","160","","160","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 I N2 O4 S -","- C22 H27 I N2 O4 S -","- C88 H108 I4 N8 O16 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0209","0.0206","","0.0525","0.0524","0.0525","","","","","","0.9845","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550448","6.3765","0.0001","8.8174","0.0001","42.942","0.0007","90","","90","","90","","2414.38","0.06","160","","160","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 N3 O7 S -","- C22 H27 N3 O7 S -","- C88 H108 N12 O28 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0417","0.0389","","0.0928","0.0913","0.0928","","","","","","0.9931","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550449","8.7929","0.0001","12.6645","0.0001","23.7867","0.0002","82.3345","0.0007","81.4117","0.0007","89.9824","0.0007","2595.2","0.04","160","","160","","","","","","","","","6","P 1","P 1","1","","","","- C22 H32 N2 O9.5 P S -","- C22 H32 N2 O9.5 P S -","- C88 H128 N8 O38 P4 S4 -","4","4","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0519","0.0488","","0.1283","0.1259","0.1283","","","","","","0.9968","","","","has coordinates","216710","2020-10-21","18:00:00",""
"1550450","11.47377","0.00011","6.14747","0.00005","11.71348","0.00012","90","","111.978","0.0011","90","","766.164","0.014","159.99","0.1","159.99","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H24 N2 O5 -","- C15 H24 N2 O5 -","- C30 H48 N4 O10 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0249","0.0246","","","0.0655","0.0656","","","","","","1.044","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550451","12.6065","0.0003","13.0726","0.0003","12.6694","0.0003","90","","106.397","0.003","90","","2003","0.09","160","0.1","160","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H23 Cl N6 O4 -","- C19 H23 Cl N6 O4 -","- C76 H92 Cl4 N24 O16 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","0.71073","MoKα","","0.0429","0.0357","","","0.1017","0.1059","","","","","","1.053","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550452","12.1482","0.0002","13.1848","0.0002","13.8251","0.00017","90.263","0.0012","90.218","0.0012","108.005","0.0015","2105.9","0.06","159.99","0.1","159.99","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C20 H23 Cl N6 O S -","- C20 H23 Cl N6 O S -","- C80 H92 Cl4 N24 O4 S4 -","4","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0599","0.0574","","","0.1344","0.1358","","","","","","1.05","","","","has coordinates,has disorder","213007","2020-10-21","18:00:00",""
"1550453","12.46473","0.00013","12.98315","0.00016","13.42014","0.00013","90","","106.765","0.0011","90","","2079.49","0.04","159.99","0.1","159.99","0.1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H23 B Cl F4 N5 O -","- C19 H23 B Cl F4 N5 O -","- C76 H92 B4 Cl4 F16 N20 O4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0423","0.0415","","","0.1039","0.1042","","","","","","1.164","","","","has coordinates,has disorder","213007","2020-10-21","18:00:00",""
"1550454","5.72587","0.00004","20.83882","0.0001","6.92054","0.00004","90","","98.3547","0.0005","90","","816.998","0.008","159.99","0.1","159.99","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C16 H21 N O4 S -","- C16 H21 N O4 S -","- C32 H42 N2 O8 S2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.023","0.023","","","0.0611","0.0611","","","","","","1.068","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550455","5.8213","0.00007","7.27088","0.00008","15.90214","0.00013","94.7215","0.0008","96.6693","0.0008","109.525","0.0011","624.781","0.012","159.99","0.1","159.99","0.1","","","","","","","","4","P 1","P 1","1","","","","- C24 H38 N2 O8 -","- C24 H38 N2 O8 -","- C24 H38 N2 O8 -","1","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0275","0.027","","","0.0733","0.0735","","","","","","1.063","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550456","6.07189","0.00012","32.9414","0.0004","7.1383","0.0001","90","","114.168","0.002","90","","1302.63","0.04","159.99","0.1","159.99","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C24 H38 N2 O9 -","- C24 H38 N2 O9 -","- C48 H76 N4 O18 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0429","0.0422","","","0.111","0.1114","","","","","","1.104","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550457","6.0401","0.0003","29.3553","0.0008","7.3828","0.0003","90","","112.806","0.005","90","","1206.7","0.1","159.99","0.1","160.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C40 H64 N8 O16 -","4","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0787","0.0676","","","0.1823","0.1902","","","","","","1.092","","","","has coordinates","213007","2020-10-21","18:00:00",""
"1550520","14.0525","0.0003","7.8134","0.0001","12.8242","0.0002","90","","91.848","0.002","90","","1407.34","0.04","129.9","0.1","129.9","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate monohydrate","'2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide hydrate'","","- C12 H16 N4 O6 -","- C12 H16 N4 O6 -","- C48 H64 N16 O24 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","","0.71073","MoKα","","0.0581","0.04","","","0.0888","0.0989","","","","","","1.052","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1550521","6.8711","0.0013","15.119","0.002","11.884","0.002","90","","91.858","0.016","90","","1233.9","0.4","130","1","130","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate","'2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide'","","- C12 H14 N4 O5 -","- C12 H14 N4 O5 -","- C48 H56 N16 O20 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","","0.71073","MoKα","","0.1865","0.0673","","","0.1472","0.1774","","","","","","0.875","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1550522","13.2706","0.0012","7.651","0.0003","13.1269","0.0009","90","","102.097","0.008","90","","1303.22","0.16","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate","","","- C12 H14 N4 O5 -","- C12 H14 N4 O5 -","- C48 H56 N16 O20 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","x-ray","1.54184","CuKα","","0.124","0.0807","","","0.2102","0.2533","","","","","","1.052","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1551103","9.6559","0.0002","29.8416","0.0006","30.1248","0.0007","90","","98.54","0.001","90","","8584.1","0.3","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H19 N O3 -","- C8 H19 N O3 -","- C256 H608 N32 O96 -","32","16","LQ5021","Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.","Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates","IUCrJ","2019","6","4","","","10.1107/S2052252519004755","","","1.54178","CuKα","","0.0641","0.0482","","","0.1206","0.1344","","","","","","1.012","","","","has coordinates","215440","2020-10-21","18:00:00",""
"1551104","9.566","0.007","7.44","0.006","15.911","0.012","90","","101.54","0.03","90","","1109.5","1.5","298","2","298","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C8 H19 N O3 -","- C8 H19 N O3 -","- C32 H76 N4 O12 -","4","1","","Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.","Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates","IUCrJ","2019","6","4","","","10.1107/S2052252519004755","","","0.71073","MoKα","","0.079","0.0586","","","0.1313","0.141","","","","","","1.063","","","","has coordinates","215440","2020-10-21","18:00:00",""
"1551412","8.949","0.0005","15.4457","0.0007","19.2674","0.0008","90","","90","","90","","2663.2","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C16 H36 N8 Ni O13 -","- C16 H36 N8 Ni O13 -","- C64 H144 N32 Ni4 O52 -","4","1","LQ5022","Christensen, Jeppe; Horton, Peter N.; Bury, Charles S.; Dickerson, Joshua L.; Taberman, Helena; Garman, Elspeth F.; Coles, Simon J.","Radiation damage in small-molecule crystallography: fact not fiction","IUCrJ","2019","6","4","","","10.1107/S2052252519006948","","x-ray","0.71073","MoKα","K-L~3~","0.1363","0.0709","","","0.1173","0.1383","","","","","","1.013","","","","has coordinates,has disorder","215950","2020-10-21","18:00:00",""
"1551854","14.5182","0.0015","8.2844","0.0012","17.8349","0.0018","90","","93.899","0.009","90","","2140.1","0.4","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","CEL2HP","","","- C22 H19 F3 N4 O3 S -","- C22 H19 F3 N4 O3 S -","- C88 H76 F12 N16 O12 S4 -","4","1","LQ5020","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0968","0.0494","","","0.0891","0.1082","","","","","","0.987","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551855","10.0694","0.0008","10.6113","0.001","12.6499","0.0014","113.451","0.01","100.897","0.008","101.744","0.007","1157.9","0.2","298","2","298","2","","","","","","","","6","P -1","-P 1","2","CELMeHP","","","- C23 H21 F3 N4 O3 S -","- C23 H21 F3 N4 O3 S -","- C46 H42 F6 N8 O6 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.103","0.0675","","","0.178","0.2048","","","","","","1.033","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551856","7.4563","0.0009","13.01","0.0015","13.7231","0.0016","100.17","0.002","95.715","0.002","104.444","0.002","1254.4","0.3","298","2","298","","","","","","","","","6","P -1","-P 1","2","CELMeTFHP","","","- C24 H20 F6 N4 O3 S -","- C24 H20 F6 N4 O3 S -","- C48 H40 F12 N8 O6 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0624","0.0527","","","0.1321","0.1381","","","","","","1.08","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551857","7.6112","0.0009","11.3462","0.0014","15.1063","0.0018","105.897","0.002","102.702","0.002","101.93","0.002","1173.4","0.2","298","2","298","","","","","","","","","6","P -1","-P 1","2","CELOMeHP","","","- C23 H21 F3 N4 O4 S -","- C23 H21 F3 N4 O4 S -","- C46 H42 F6 N8 O8 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0694","0.0614","","","0.1668","0.1735","","","","","","1.035","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551858","23.819","0.003","8.4372","0.0005","23.45","0.002","90","","123.868","0.016","90","","3913","1","298","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","FUROS2PY","","","- C17 H21 Cl N3 O6.5 S -","- C17 H21.5 Cl N3 O6.5 S -","- C136 H172 Cl8 N24 O52 S8 -","8","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0726","0.0596","","","0.1601","0.1718","","","","","","1.058","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1551859","8.5442","0.0006","11.3615","0.0008","12.1409","0.0008","63.447","0.001","88.724","0.001","75.712","0.001","1016.37","0.12","298","2","298.15","","","","","","","","","6","P -1","-P 1","2","FUROSCPR","","","- C18 H22 Cl N3 O6 S -","- C18 H22 Cl N3 O6 S -","- C36 H44 Cl2 N6 O12 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0601","0.0543","","","0.1514","0.1566","","","","","","1.066","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551860","11.116","0.005","8.447","0.002","21.388","0.007","90","","93.12","0.03","90","","2005.3","1.2","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","FUROSVLM","","","- C17 H22 Cl N3 O7 S -","- C17 H22 Cl N3 O7 S -","- C68 H88 Cl4 N12 O28 S4 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.1472","0.065","","","0.0875","0.1141","","","","","","0.987","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551861","6.8039","0.0005","13.5399","0.0008","18.8949","0.0013","90","","113.113","0.009","90","","1601","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","HCT2HPFORMI","","","- C12 H13 Cl N4 O5 S2 -","- C12 H13 Cl N4 O5 S2 -","- C48 H52 Cl4 N16 O20 S8 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","1.54184","CuKα","","0.079","0.0717","","","0.1946","0.1991","","","","","","1.155","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551862","29.442","0.004","7.3421","0.0009","7.0867","0.0007","90","","90","","90","","1531.9","0.3","298","2","298","2","","","","","","","","6","P n a 21","P 2c -2n","33","HCTHPFORMII","","","- C12 H13 Cl N4 O5 S2 -","- C12 H13 Cl N4 O5 S2 -","- C48 H52 Cl4 N16 O20 S8 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.1302","0.0805","","","0.1161","0.1278","","","","","","1.09","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551863","8.693","0.0006","10.6472","0.0007","12.8556","0.0009","113.672","0.001","98.9","0.001","95.358","0.001","1060.61","0.13","100","2","100.15","","","","","","","","","6","P -1","-P 1","2","HCTVLM12","","","- C17 H26 Cl N5 O6 S2 -","- C17 H26 Cl N5 O6 S2 -","- C34 H52 Cl2 N10 O12 S4 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0322","0.0313","","","0.0813","0.0821","","","","","","1.055","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551864","11.8873","0.0012","19.315","0.002","21.733","0.002","90","","90","","90","","4990","0.9","298","2","298.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","HCTCPR12","","","- C19 H30 Cl N5 O6 S2 -","- C19 H30 Cl N5 O6 S2 -","- C152 H240 Cl8 N40 O48 S16 -","8","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0405","0.0359","","","0.0971","0.1016","","","","","","1.031","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1552087","19.98","","20.43","","13.61","","90","","90","","90","","5555.48","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","FC5033","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2603","0.2178","","","0.5024","0.5448","","","","","","1.405","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552088","20.58","","19.6","","13.74","","90","","90","","90","","5542.28","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.3058","0.2385","","","0.5479","0.5875","","","","","","1.597","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552089","20.39","","20.08","","13.57","","90","","90","","90","","5555.98","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2273","0.196","","","0.446","0.4735","","","","","","1.075","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552090","18.12","","20","","7.7","","90","","90","","90","","2790.48","","293","2","293","2","","","","","","","","2","C m c m","-C 2c 2","63","Mordenite","Si-MOR","","- O128 Si64 -","- O96 Si48 -","- O96 Si48 -","1","0.0625","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.3181","0.291","","","0.6105","0.6472","","","","","","2.159","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552091","55.07","","55.07","","55.07","","90","","90","","90","","167011","","293","2","293","2","","","","","","","","2","I m -3 m","-I 4 2 3","229","PST-20","PST-20","","- O5280 Si2640 -","- O5280 Si2640 -","- O5280 Si2640 -","1","0.0104167","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.5294","0.49","","","0.8459","0.8583","","","","","","3.224","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552092","45.07","","45.07","","45.07","","90","","90","","90","","91550.9","","293","2","293","2","","","","","","","","2","I m -3 m","-I 4 2 3","229","ZSM-25","Si-MWF","","- O2880 Si1440 -","- O2880 Si1440 -","- O2880 Si1440 -","1","0.0104167","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.5268","0.4863","","","0.8264","0.8448","","","","","","3.065","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552093","16.5","0.4","16.5","0.4","29.8","0.8","90","","90","","90","","8113","4","293","2","293","2","","","","","","","","4","I -4 2 m","I -4 2","121","PCN-416","PCN-416","","- C192 O96.16 Ti16 Zr4 -","- C192 O96.16 Ti16 Zr4 -","- C192 O96.16 Ti16 Zr4 -","1","0.0625","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2785","0.2163","","","0.4738","0.5351","","","","","","1.301","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552292","23.354","0.003","5.6449","0.0007","7.7373","0.001","90","","90","","90","","1020","0.2","190","2","190","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C13 H11 N O -","- C13 H11 N O -","- C52 H44 N4 O4 -","4","1","YC5020","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0938","0.0414","","","0.064","0.0757","","","","","","1.019","","","","has coordinates","218067","2020-10-21","18:00:00",""
"1552293","10.5366","0.0011","7.4255","0.0007","31.091","0.003","90","","90","","90","","2432.5","0.4","190","2","190","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H13 N O2 -","- C15 H13 N O2 -","- C120 H104 N8 O16 -","8","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0917","0.0565","","","0.1605","0.18","","","","","","1.087","","","","has coordinates","218067","2020-10-21","18:00:00",""
"1552294","9.3954","0.0009","10.055","0.002","19.911","0.002","101.278","0.005","92.285","0.005","111.552","0.005","1702.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H30 I2 N2 O6 -","- C36 H30 I2 N2 O6 -","- C72 H60 I4 N4 O12 -","2","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0906","0.0369","","","0.0834","0.1199","","","","","","1.017","","","","has coordinates","218067","2020-10-21","18:00:00",""
"1552295","21.7663","0.001","9.8526","0.0005","16.269","0.0007","90","","102.198","0.002","90","","3410.2","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 I2 N2 O6 -","- C36 H30 I2 N2 O6 -","- C144 H120 I8 N8 O24 -","4","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","x-ray","1.2399","synchrotron","","0.0627","0.059","","","0.1651","0.1684","","","","","","1.048","","","","has coordinates","218067","2020-10-21","18:00:00",""
"1552296","19.7244","0.0019","12.392","0.0012","35.75","0.003","90","","99.796","0.006","90","","8610.8","1.4","190","2","190","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C26 H22 N2 O2 -","- C26 H22 N2 O2 -","- C416 H352 N32 O32 -","16","2","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0756","0.0566","","","0.1402","0.1485","","","","","","1.047","","","","has coordinates,has disorder","218067","2020-10-21","18:00:00",""
"1552401","5.5482","0.0017","12.167","0.003","24.556","0.006","90","","90","","90","","1657.7","0.8","113","2","113","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C18 H26 N2 O2 -","- C18 H26 N2 O2 -","- C72 H104 N8 O8 -","4","0.5","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol‒piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0563","0.0441","","","0.1171","0.1238","","","","","","1.055","","","","has coordinates","219188","2020-10-21","18:00:00",""
"1552402","5.6352","0.0008","13.4281","0.0017","11.2825","0.0015","90","","93.703","0.003","90","","852","0.2","133","2","133","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H26 N2 O2 -","- C18 H26 N2 O2 -","- C36 H52 N4 O4 -","2","0.5","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol‒piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0445","0.0412","","","0.1226","0.126","","","","","","1.065","","","","has coordinates","219188","2020-10-21","18:00:00",""
"1552403","5.9035","0.001","8.3771","0.0016","21.98","0.004","90","","90","","90","","1087","0.3","113","2","113","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H18 N2 O -","- C11 H18 N2 O -","- C44 H72 N8 O4 -","4","1","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol‒piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0278","0.0273","","","0.0754","0.0758","","","","","","1.071","","","","has coordinates","219188","2020-10-21","18:00:00",""
"1556577","5.223","0.001","12.435","0.003","5.563","0.0011","90","","111.14","0.03","90","","336.99","0.14","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","alpha-glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Broadhurst, Edward T.; Xu, Hongyi; Clabbers, Max T. B.; Lightowler, Molly; Nudelman, Fabio; Zou, Xiaodong; Parsons, Simon","Polymorph evolution during crystal growth studied by 3D electron diffraction","IUCrJ","2020","7","1","5","9","10.1107/S2052252519016105","","","0.02508","electrons","","0.2468","0.2188","","","0.4858","0.5176","","","","","","1.058","","","","has coordinates","247895","2020-10-21","18:00:00",""
"1556578","5.311","0.0011","6.454","0.0013","5.694","0.0011","90","","112.86","0.03","90","","179.84","0.07","103","2","103","2","","","","","","","","4","P 1 21 1","P 2yb","4","beta-glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C4 H10 N2 O4 -","2","1","","Broadhurst, Edward T.; Xu, Hongyi; Clabbers, Max T. B.; Lightowler, Molly; Nudelman, Fabio; Zou, Xiaodong; Parsons, Simon","Polymorph evolution during crystal growth studied by 3D electron diffraction","IUCrJ","2020","7","1","5","9","10.1107/S2052252519016105","","","0.02508","electrons","","0.1379","0.1276","","","0.2894","0.2964","","","","","","1.18","","","","has coordinates","247895","2020-10-21","18:00:00",""
"1556579","7.395","0.001","7.395","0.001","5.75","0.0012","90","","90","","120","","272.32","0.08","103","2","103","2","","","","","","","","4","P 31","P 31","144","gamma-glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Broadhurst, Edward T.; Xu, Hongyi; Clabbers, Max T. B.; Lightowler, Molly; Nudelman, Fabio; Zou, Xiaodong; Parsons, Simon","Polymorph evolution during crystal growth studied by 3D electron diffraction","IUCrJ","2020","7","1","5","9","10.1107/S2052252519016105","","","0.02508","electrons","","0.4088","0.3064","","","0.6299","0.7029","","","","","","1.013","","","","has coordinates","247895","2020-10-21","18:00:00",""
"1556729","35.908","0.005","27.784","0.003","33.126","0.004","90","","96.494","0.003","90","","32837","7","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- Ba0.45 Ce1.04 K0.55 Na5.62 O76.74 Si18.76 Ti6 -","- Ba0.45 Ce1.0425 K0.549 Na5.6205 O76.7345 Si18.761 Ti6 -","- Ba7.2 Ce16.68 K8.784 Na89.928 O1227.75 Si300.176 Ti96 -","16","2","","Zolotarev, Jr, Andrey A.; Krivovichev, Sergey V.; Cámara, Fernando; Bindi, Luca; Zhitova, Elena S.; Hawthorne, Frank; Sokolova, Elena","Extraordinary structural complexity of ilmajokite: a multilevel hierarchical framework structure of natural origin","IUCrJ","2020","7","1","121","128","10.1107/S2052252519016622","","","0.71073","MoKα","","0.1129","0.0807","","","0.2338","0.2638","","","","","","0.969","","","","has coordinates","247893","2020-10-21","18:00:00",""
"1556730","9.959","0.004","11.731","0.004","12.842","0.005","90","","90","","90","","1500.3","1","273","2","273","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C20 H24 O2 -","- C20 H24 O2 -","- C80 H96 O8 -","4","1","","Fatima, Syeda Saima; Kumar, Rajesh; Choudhary, M. Iqbal; Yousuf, Sammer","Crystal engineering of exemestane to obtain a co-crystal with enhanced urease inhibition activity","IUCrJ","2020","7","1","105","112","10.1107/S2052252519016142","","","0.71073","MoKα","","0.1518","0.0568","","","0.1362","0.1924","","","","","","0.871","","","","has coordinates","247894","2020-10-21","18:00:00",""
"1556731","10.3797","0.0014","8.3706","0.0011","10.7275","0.0014","90","","105.568","0.003","90","","897.9","0.2","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C21 H28 N2 O2 S -","- C21 H28 N2 O2 S -","- C42 H56 N4 O4 S2 -","2","1","","Fatima, Syeda Saima; Kumar, Rajesh; Choudhary, M. Iqbal; Yousuf, Sammer","Crystal engineering of exemestane to obtain a co-crystal with enhanced urease inhibition activity","IUCrJ","2020","7","1","105","112","10.1107/S2052252519016142","","","0.71073","MoKα","","0.0734","0.0473","","","0.0968","0.11","","","","","","1.024","","","","has coordinates","247894","2020-10-21","18:00:00",""
"1556736","7.2016","0.0004","9.7603","0.0004","12.2829","0.0004","95.4952","0.0016","92.51","0.002","101.346","0.002","840.86","0.06","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C13 H22 S Si2 -","- C13 H22 S Si2 -","- C26 H44 S2 Si4 -","2","1","YC5004","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.0762","0.0524","","","0.0532","0.0549","","","","2.49","2.49","2.27","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556737","34.148","0.006","6.869","0.0012","10.3442","0.0018","90","","98.343","0.008","90","","2400.7","0.7","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 S2 Si2 -","- C22 H30 S2 Si2 -","- C88 H120 S8 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0424","0.0307","","","0.0435","0.0442","","","","2.41","2.41","2.19","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556738","6.8197","0.0003","12.1073","0.0005","16.1123","0.0007","92.3607","0.0019","93.9781","0.0019","98.3425","0.0019","1311.34","0.1","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C44 H60 O8 S4 Si4 -","2","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0512","0.035","","","0.0436","0.0443","","","","2.5","2.5","2.15","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556739","7.3096","0.0002","11.3935","0.0003","18.7425","0.0006","73.167","0.002","105.319","0.002","118.926","0.002","1293.21","0.07","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C44 H60 O8 S4 Si4 -","2","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.1083","0.074","","","0.0911","0.0925","","","","3.68","3.68","3.05","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556740","5.73","0.0003","10.2961","0.0005","10.9801","0.0006","85.9433","0.0017","79.7181","0.0016","80.115","0.0015","627.39","0.06","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","1","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0417","0.03","","","0.0386","0.0393","","","","2.39","2.39","2.19","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556741","34.344","0.002","8.1665","0.0005","20.0791","0.0012","90","","100.532","0.002","90","","5536.7","0.6","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 O2 S3 Si2 -","- C22 H32 O2 S3 Si2 -","- C176 H256 O16 S24 Si16 -","8","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0691","0.0489","","","0.058","0.0588","","","","3.43","3.43","3.02","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556742","33.63","0.01","8.271","0.002","19.717","0.006","90","","90","","90","","5484","3","100","","100","","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C22 H32 O2 S3 Si2 -","- C22 H32 O2 S3 Si2 -","- C176 H256 O16 S24 Si16 -","8","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.1288","0.0869","","","0.0816","0.0848","","","","3.8","3.8","3.22","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556743","31.8766","0.0008","8.4003","0.0005","10.0737","0.0003","90","","95.684","0.002","90","","2684.2","0.19","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 O2 S3 Si2 -","- C22 H30 O2 S3 Si2 -","- C88 H120 O8 S12 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.1097","0.0628","","","0.0639","0.0669","","","","2.95","2.95","2.36","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556744","10.5399","0.0004","13.8276","0.0005","19.9987","0.0008","79.94","0.002","84.589","0.002","89.771","0.002","2856.81","0.19","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O8 S3 Si2 -","- C22 H30 O8 S3 Si2 -","- C88 H120 O32 S12 Si8 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.053","0.0372","","","0.0413","0.0422","","","","2.12","2.12","1.96","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556745","7.7849","0.0004","10.5146","0.0005","31.2712","0.0014","90","","90","","90","","2559.7","0.2","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H38 S2 Si2 -","- C22 H38 S2 Si2 -","- C88 H152 S8 Si8 -","4","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.028","0.0267","","","0.0399","0.04","","","","2.75","2.75","2.72","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556746","34.443","0.003","6.7415","0.0004","10.1978","0.0008","90","","96.889","0.005","90","","2350.8","0.3","100","","100","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- C20 H28 S3 Si2 -","- C20 H28 S3 Si2 -","- C80 H112 S12 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.1095","0.078","","","0.0608","0.0625","","","","2.84","2.84","2.56","","","","has coordinates","245729","2020-10-21","18:00:00",""
"1556747","4.0922","0.001","4.0922","0.001","20.459","0.009","90","","90","","120","","296.71","0.17","99.98","0.12","99.98","0.12","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.946 Se -","- Cu11.676 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.0631","0.0631","","","0.1522","0.1522","","","","","","1.29","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556748","4.1227","0.0008","4.1227","0.0008","20.449","0.006","90","","90","","120","","301","0.12","295","","295","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","alpha-Cu2-xSe","","- Cu1.95 Se -","- Cu1.946 Se -","- Cu11.676 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0605","0.0593","","","0.1562","0.1575","","","","","","1.217","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556749","4.1299","0.0008","4.1299","0.0008","20.393","0.006","90","","90","","120","","301.22","0.12","355","0.1","355","0.1","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0895","0.0867","","","0.2414","0.2452","","","","","","1.252","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556750","4.1323","0.001","4.1323","0.001","20.358","0.009","90","","90","","120","","301.06","0.17","364.97","0.13","364.97","0.13","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.1027","0.1004","","","0.2758","0.2778","","","","","","1.389","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556751","4.1327","0.0007","4.1327","0.0007","20.281","0.005","90","","90","","120","","299.98","0.1","372","0.1","372","0.1","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.1009","0.0995","","","0.2864","0.2875","","","","","","1.429","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556752","5.8449","0.0002","5.8449","0.0002","5.8449","0.0002","90","","90","","90","","199.678","0.012","379.99","0.13","293","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cu1.95 Se -","- Cu1.948 Se -","- Cu7.792 Se4 -","4","0.0208333","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0484","0.0484","","","0.1062","0.1062","","","","","","1.354","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556753","5.8538","0.0003","5.8538","0.0003","5.8538","0.0003","90","","90","","90","","200.592","0.018","400","0.11","293","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cu1.94 Se -","- Cu1.948 Se -","- Cu7.792 Se4 -","4","0.0208333","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0425","0.0425","","","0.087","0.087","","","","","","1.292","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556754","4.1017","0.001","4.1017","0.001","20.42","0.007","90","","90","","120","","297.52","0.14","104","6","104","6","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.77 Se -","- Cu1.765 Se -","- Cu10.59 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.0746","0.0746","","","0.2162","0.2162","","","","","","1.348","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556755","4.1019","0.0016","4.1019","0.0016","20.533","0.009","90","","90","","120","","299.2","0.2","99.99","0.14","99.99","0.14","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.89 Se -","- Cu1.889 Se -","- Cu11.334 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.086","0.0791","","","0.1837","0.1916","","","","","","1.07","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556756","3.5029","0.0001","12.8699","0.0005","15.6768","0.0008","90","","90","","90","","706.74","0.05","400","2","400","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni4 Se20 Ta8 -","4","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.27865","synchrotron","","0.0238","0.0197","","","0.0519","0.053","","","","","","1.147","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556757","3.4375","0.0002","12.375","0.001","15.4437","0.0014","90","","90","","90","","656.96","0.09","300","2","300","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni4 Se20 Ta8 -","4","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0433","0.0352","","","0.0886","0.0901","","","","","","0.998","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556758","3.437","0.001","5.861","0.001","15.512","0.0001","90","","90","","90","","312.48","0.11","200","2","200","2","","","","","","","","3","P m n m :2","-P 2c 2a","59","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni2 Se10 Ta4 -","2","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0406","0.0346","","","0.0797","0.081","","","","","","1.139","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556759","3.437","0.001","5.849","0.011","15.512","0.001","90","","90.53","0.01","90","","311.8","0.6","50","2","50","2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni2 Se10 Ta4 -","2","0.5","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0557","0.0487","","","0.1122","0.1143","","","","","","1.047","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556760","6.5133","0.0003","8.1853","0.0005","11.4965","0.0006","103.458","0.005","93.925","0.004","113.018","0.005","539.85","0.06","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C11 H11 N O5 -","- C11 H11 N O5 -","- C22 H22 N2 O10 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0324","0.0306","","","0.0819","0.0836","","","","","","1.056","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556761","6.7358","0.0008","6.9119","0.0008","12.3937","0.0009","74.468","0.009","85.298","0.008","73.28","0.01","532.43","0.1","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C11 H11 N O6 -","- C11 H11 N O6 -","- C22 H22 N2 O12 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0579","0.0539","","","0.1454","0.1472","","","","","","1.256","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556762","6.7323","0.0002","12.1142","0.0005","21.2077","0.0008","90","","97.146","0.003","90","","1716.19","0.11","100","2","100","2","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 N O10 -","- C18 H17 N O10 -","- C72 H68 N4 O40 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0557","0.0439","","","0.0911","0.0963","","","","","","1.076","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556763","7.0213","0.0003","8.8214","0.0004","25.1416","0.0012","90","","90","","90","","1557.21","0.12","130","2","130","2","","","","","","","see text","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H16 N2 O9 -","- C15 H16 N2 O9 -","- C60 H64 N8 O36 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0451","0.0393","","","0.0913","0.0958","","","","","","1.043","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556764","4.9225","0.0004","11.7839","0.001","13.854","0.0016","97.248","0.008","96.773","0.008","90.663","0.006","791.35","0.13","110","2","110","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C15 H16 N2 O9 -","- C15 H16 N2 O9 -","- C30 H32 N4 O18 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.1174","0.1002","","","0.2315","0.2373","","","","","","1.103","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556765","9.3161","0.0005","11.2092","0.0003","13.7362","0.0007","102.926","0.003","104.398","0.004","96.571","0.003","1332.01","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H29 N O17 -","- C25 H29 N O17 -","- C50 H58 N2 O34 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","","0.71073","MoKα","","0.0787","0.074","","","0.1716","0.1737","","","","","","1.207","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556766","10.8426","0.0008","6.5202","0.0004","16.1326","0.0013","90","","106.391","0.008","90","","1094.16","0.14","100","2","100","2","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H9 N O5 -","- C11 H9 N O5 -","- C44 H36 N4 O20 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.07","0.0484","","","0.107","0.1187","","","","","","1.029","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556767","12.5506","0.0004","6.6807","0.0002","26.1586","0.0008","90","","98.815","0.003","90","","2167.41","0.12","100","2","100","2","","","","","","","see text","4","I 1 2/a 1","-I 2ya","15","","","","- C11 H9 N O6 -","- C11 H9 N O6 -","- C88 H72 N8 O48 -","8","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0567","0.0533","","","0.1334","0.1359","","","","","","1.164","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556768","9.3796","0.001","10.3981","0.0012","15.6415","0.0016","80.62","0.009","72.913","0.009","66.089","0.01","1331.3","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H27 N O17 -","- C25 H27 N O17 -","- C50 H54 N2 O34 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","","0.71073","","","0.1272","0.0678","","","0.1569","0.1752","","","","","","0.908","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556769","40.692","0.003","5.4524","0.0003","16.3546","0.0009","90","","90","","90","","3628.6","0.4","100","2","100","2","","","","","","","see text","4","P c a 21","P 2c -2ac","29","","","","- C19 H19 N O8 -","- C19 H19 N O8 -","- C152 H152 N8 O64 -","8","2","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0573","0.0483","","","0.1016","0.1079","","","","","","1.027","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556770","6.6761","0.0003","9.1128","0.0004","10.9447","0.0004","93.397","0.003","107.694","0.003","108.173","0.004","593.92","0.05","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C12 H13 N O6 -","- C12 H13 N O6 -","- C24 H26 N2 O12 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0334","0.0312","","","0.0869","0.0884","","","","","","1.058","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556771","18.451","0.009","10.54","0.005","8.157","0.004","90","","98.824","0.012","90","","1567.5","1.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 N2 O2 -","- C18 H16 N2 O2 -","- C72 H64 N8 O8 -","4","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1061","0.0549","","","0.1549","0.193","","","","","","1.098","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556772","17.899","0.003","4.8544","0.0009","9.5259","0.0016","90","","101.847","0.004","90","","810.1","0.2","273","2","273","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H20 N2 O2 -","- C20 H20 N2 O2 -","- C40 H40 N4 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0551","0.0373","","","0.0707","0.1071","","","","","","1.214","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556773","20.243","0.005","4.9756","0.0014","20.839","0.006","90","","99.148","0.008","90","","2072.2","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 N2 O2 -","- C24 H28 N2 O2 -","- C96 H112 N8 O8 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1751","0.0785","","","0.1635","0.2013","","","","","","0.95","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556774","4.7315","0.001","9.213","0.002","16.39","0.004","90","","97.02","0.006","90","","709.1","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H14 N4 O2 -","- C16 H14 N4 O2 -","- C32 H28 N8 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0536","0.0401","","","0.1211","0.1319","","","","","","0.969","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556775","9.353","0.0006","10.9015","0.0007","19.9985","0.0014","90","","94.547","0.002","90","","2032.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H26 N4 O6 -","- C18 H18 N4 O6 -","- C72 H72 N16 O24 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.099","0.0638","","","0.1882","0.203","","","","","","1.279","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556776","7.6364","0.0014","30.058","0.005","4.8885","0.0009","90","","95.523","0.006","90","","1116.9","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H30 N4 O4 -","- C22 H26 N4 O4 -","- C44 H52 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.2052","0.0714","","","0.166","0.1999","","","","","","0.901","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556777","10.403","0.006","7.16","0.004","19.202","0.011","90","","101.156","0.017","90","","1403.2","1.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N4 O2 -","- C16 H14 N4 O2 -","- C64 H56 N16 O8 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.121","0.043","","","0.0749","0.0801","","","","","","1.677","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556778","34.566","0.005","9.3338","0.0013","10.4191","0.0015","90","","100.401","0.004","90","","3306.3","0.8","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C144 H144 N32 O16 -","8","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0797","0.0585","","","0.1745","0.1886","","","","","","1.367","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556779","4.7967","0.0015","11.547","0.004","14.726","0.005","90","","96.451","0.01","90","","810.5","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C36 H36 N8 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.223","0.0646","","","0.1131","0.1403","","","","","","0.897","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556780","12.78","0.02","4.681","0.009","16.21","0.03","90","","93.42","0.03","90","","968","3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H26 N4 O4 -","- C20 H26 N4 O4 -","- C40 H52 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1335","0.0853","","","0.2055","0.2241","","","","","","0.947","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556781","7.372","0.0007","4.9035","0.0004","31.586","0.003","90","","90.197","0.003","90","","1141.78","0.18","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H30 N4 O4 -","- C22 H30 N4 O4 -","- C44 H60 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0709","0.0599","","","0.2015","0.2079","","","","","","1.596","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556782","13.9735","0.0009","17.2451","0.0011","13.6166","0.0008","90","","105.489","0.002","90","","3162.1","0.3","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","CS—AS-9‒3 4-I—F4-PhCHO oxime, 4-(Me2N)-pyridine","","- C14 H12 F4 I N3 O -","- C14 H12 F4 I N3 O -","- C112 H96 F32 I8 N24 O8 -","8","2","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0629","0.0431","","","0.1019","0.1109","","","","","","1.001","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556783","7.809","0.0011","9.6156","0.0014","11.452","0.0018","101.314","0.005","94.225","0.005","113.541","0.004","761.9","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","S—AV-14‒5 4-Br-PhCH(=NOH), 4-(1-pyrrolidinyl)-pyridine","","- C16 H18 Br N3 O -","- C16 H18 Br N3 O -","- C32 H36 Br2 N6 O2 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0397","0.0294","","","0.0706","0.0782","","","","","","1.106","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556784","9.3718","0.0006","9.6497","0.0006","14.1666","0.0009","98.672","0.003","105.769","0.002","110.884","0.003","1107.38","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","SD-1‒27-6‒4 4-(1-pyrrolidinyl)-pyridine, (4-Br-PhCOOH)2","","- C23 H22 Br2 N2 O4 -","- C23 H22 Br2 N2 O4 -","- C46 H44 Br4 N4 O8 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0999","0.0582","","","0.1139","0.1288","","","","","","1.043","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556785","13.5603","0.0012","8.17","0.0008","12.2863","0.0012","90","","92.157","0.003","90","","1360.2","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","D-1‒27-6‒2 4-(Me2N)-pyridine, 4-Br-PhCOOH","","- C14 H15 Br N2 O2 -","- C14 H15 Br N2 O2 -","- C56 H60 Br4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0402","0.0282","","","0.0632","0.0671","","","","","","1.049","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556786","25.216","0.002","6.0746","0.0005","19.0419","0.0016","90","","107.453","0.003","90","","2782.5","0.4","120","2","120","2","","","","","","","","6","C 1 2 1","C 2y","5","","SD—A-1‒4 4-I—F4-PhCOOH, 4-benzoylpyridine","","- C31 H19 F4 I N2 O4 -","- C31 H19 F4 I N2 O4 -","- C124 H76 F16 I4 N8 O16 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.09","0.0832","","","0.213","0.2173","","","","","","1.198","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556787","6.2888","0.0005","7.4027","0.0006","8.1348","0.0006","84.773","0.003","82.604","0.003","83.781","0.002","372.2","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","CS—AE-5‒12 4-iodobenzoic acid, 4,4'-bipyridyl","","- C17 H13 I N2 O2 -","- C17 H13 I N2 O2 -","- C17 H13 I N2 O2 -","1","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0247","0.0232","","","0.0558","0.0563","","","","","","1.051","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556788","10.7653","0.0005","7.3634","0.0004","11.4066","0.0006","90","","109.025","0.002","90","","854.8","0.08","120","2","120","2","","","","","","","","5","P 1 n 1","P -2yac","7","","SD—A-1‒5 4-iodobenzoic acid, 1,2-bis(4-pyridyl)ethane","","- C19 H17 I N2 O2 -","- C19 H17 I N2 O2 -","- C38 H34 I2 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0703","0.0577","","","0.1428","0.1498","","","","","","1.117","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556789","4.4175","0.0004","12.5878","0.0013","13.4274","0.0014","80.827","0.004","82.672","0.003","87.809","0.004","730.96","0.13","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1‒20-12‒7 4-Br—F4-PhOH, 2,3,5,6-Me4-pyrazine","","- C14 H13 Br F4 N2 O -","- C14 H13 Br F4 N2 O -","- C28 H26 Br2 F8 N4 O2 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0681","0.0504","","","0.1241","0.137","","","","","","1.052","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556790","4.8727","0.0003","10.7621","0.0007","16.595","0.001","87.808","0.002","85.332","0.002","83.646","0.002","861.66","0.09","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1‒22-2‒5 4-Br—F4-PhCOOH, 1,2-bis(4-pyridyl)ethane","","- C19 H13 Br F4 N2 O2 -","- C19 H13 Br F4 N2 O2 -","- C38 H26 Br2 F8 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0414","0.0332","","","0.0772","0.082","","","","","","1.044","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556791","4.1573","0.0002","14.8817","0.0008","26.2084","0.0013","90","","91.345","0.001","90","","1621.01","0.14","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD-1‒20-9‒7 4-I—F4-PhCH=NOH, Me4-pyrazine","","- C15 H14 F4 I N3 O -","- C15 H14 F4 I N3 O -","- C60 H56 F16 I4 N12 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.029","0.0263","","","0.0689","0.0699","","","","","","1.227","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556792","6.2801","0.0009","11.2226","0.0015","26.846","0.004","90","","95.661","0.004","90","","1882.9","0.5","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AS-9‒11 4-I—F4-PhCHO oxime, 1,2-bis(4-pyridyl)ethane","","- C19 H14 F4 I N3 O -","- C19 H14 F4 I N3 O -","- C76 H56 F16 I4 N12 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0383","0.0287","","","0.0731","0.0787","","","","","","1.026","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556793","17.5616","0.001","14.8078","0.0009","6.1199","0.0003","90","","90","","90","","1591.47","0.15","120","2","120","2","","","","","","","","6","P n a 21","P 2c -2n","33","","SD-1‒8-1‒7 4-I—F4-PhCOOH, 2,3,5,6-Me4-pyrazine","","- C15 H13 F4 I N2 O2 -","- C15 H13 F4 I N2 O2 -","- C60 H52 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0727","0.0508","","","0.1326","0.1539","","","","","","1.066","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556794","12.1699","0.0006","11.1933","0.0006","12.2448","0.0006","90","","104.562","0.002","90","","1614.42","0.14","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD—A-5‒6 4-I—F4-PhCOOH, 4,4'-bipyridyl","","- C17 H9 F4 I N2 O2 -","- C17 H9 F4 I N2 O2 -","- C68 H36 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0256","0.0221","","","0.0561","0.0587","","","","","","1.055","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556795","7.1108","0.0004","7.4624","0.0004","11.2299","0.0006","93.434","0.002","94.022","0.002","103.373","0.002","576.53","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","SD-1‒27-6‒5 1,2-bis(4-pyridyl)ethane, (4-Br-PhCOOH)2","","- C26 H22 Br2 N2 O4 -","- C26 H22 Br2 N2 O4 -","- C26 H22 Br2 N2 O4 -","1","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0529","0.0388","","","0.0986","0.1065","","","","","","1.021","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556796","11.0467","0.0006","28.9658","0.0018","10.7956","0.0007","90","","110.603","0.002","90","","3233.4","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","CS—AL-6‒12 4,4'-bipyridyl, (4-Br-PhCOOH)2","","- C24 H18 Br2 N2 O4 -","- C24 H18 Br2 N2 O4 -","- C144 H108 Br12 N12 O24 -","6","1.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.1333","0.0603","","","0.1319","0.1604","","","","","","1","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556797","5.837","0.0003","12.8464","0.0005","18.1146","0.0008","103.537","0.002","96.861","0.002","93.06","0.002","1306.46","0.1","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","SD-1‒20-10‒8 (4-Br—F4-PhCH=NOH,)2 1,2-bis(4-pyridyl)ethylene","","- C26 H14 Br2 F8 N4 O2 -","- C26 H14 Br2 F8 N4 O2 -","- C52 H28 Br4 F16 N8 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","1.54178","CuKα","","0.0339","0.0306","","","0.0984","0.1037","","","","","","0.862","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556798","13.6342","0.0015","5.8333","0.0006","13.3118","0.0014","90","","90.944","0.007","90","","1058.58","0.19","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD-1‒20-12‒6 (4-Br—F4-PhOH)2, 4,4-bipyridyl","","- C22 H10 Br2 F8 N2 O2 -","- C22 H10 Br2 F8 N2 O2 -","- C44 H20 Br4 F16 N4 O4 -","2","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.074","0.0441","","","0.1007","0.113","","","","","","1.057","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556799","25.9125","0.0016","4.6925","0.0003","20.0909","0.0012","90","","103.464","0.003","90","","2375.8","0.3","120","2","120","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","SD-1‒20-12‒5, 4-Br—F4-PhOH, 1,2-bis(4-pyridyl)ethane","","- C24 H14 Br2 F8 N2 O2 -","- C24 H14 Br2 F8 N2 O2 -","- C96 H56 Br8 F32 N8 O8 -","4","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0591","0.0385","","","0.0989","0.1085","","","","","","1.052","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556800","11.701","0.002","4.6121","0.0009","21.594","0.004","90","","103.591","0.006","90","","1132.7","0.4","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AP-11‒16 pyrazine 1-oxide, 4-I—F4-PhOH","","- C10 H5 F4 I N2 O2 -","- C10 H5 F4 I N2 O2 -","- C40 H20 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0287","0.0238","","","0.0596","0.0625","","","","","","1.009","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556801","12.7258","0.0015","4.9322","0.0006","20.729","0.002","90","","106.074","0.003","90","","1250.2","0.2","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AP-11‒2 4-I—F4-PhOH, isonicotinonitrile","","- C12 H5 F4 I N2 O -","- C12 H5 F4 I N2 O -","- C48 H20 F16 I4 N8 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0354","0.0317","","","0.083","0.087","","","","","","1.098","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556802","4.2485","0.0003","11.6204","0.0008","13.8288","0.001","110.206","0.002","95.97","0.001","98.531","0.001","624.68","0.08","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1‒8-1‒10 4-I—F4-PhCOOH, pyrazine 1-oxide","","- C11 H5 F4 I N2 O3 -","- C11 H5 F4 I N2 O3 -","- C22 H10 F8 I2 N4 O6 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0186","0.0181","","","0.0469","0.0472","","","","","","1.05","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556803","7.4234","0.0003","35.8851","0.0018","10.0949","0.0005","90","","101.028","0.002","90","","2639.5","0.2","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD—A-5‒1 4-I—F4-PhCOOH, isonicotinonitrile","","- C13 H5 F4 I N2 O2 -","- C13 H5 F4 I N2 O2 -","- C104 H40 F32 I8 N16 O16 -","8","2","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0685","0.0476","","","0.1105","0.1224","","","","","","1.059","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556804","7.363","0.0012","7.48","0.0012","12.446","0.002","80.617","0.008","84.893","0.007","62.018","0.005","597.17","0.17","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","CS—AL-6‒2 4-Br-PhCOOH, isonicotinonitrile","","- C13 H9 Br N2 O2 -","- C13 H9 Br N2 O2 -","- C26 H18 Br2 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0635","0.0499","","","0.1258","0.1351","","","","","","1.05","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556805","12.2763","0.0019","5.0037","0.0008","20.666","0.003","90","","106.425","0.004","90","","1217.6","0.3","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AQ-12‒2 4-Br—F4-PhOH, isonicotinonitrile","","- C12 H5 Br F4 N2 O -","- C12 H5 Br F4 N2 O -","- C48 H20 Br4 F16 N8 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0532","0.0423","","","0.108","0.1149","","","","","","1.059","","","","has coordinates","246058","2020-10-21","18:00:00",""
"1556806","26.7965","0.0005","7.1599","0.0001","14.1519","0.0003","90","","90","","90","","2715.19","0.09","20","2","20","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","","Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt","Quantitative analysis of intermolecular interactions in orthorhombic rubrene.","IUCrJ","2015","2","Pt 5","563","574","10.1107/S2052252515012130","","","0.35312","Synchrotron,monochromatic","","0.049","0.02","","","","0.039","","","","","","1.043","","","","has coordinates","246059","2020-10-21","18:00:00",""
"1556807","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","","Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt","Quantitative analysis of intermolecular interactions in orthorhombic rubrene.","IUCrJ","2015","2","Pt 5","563","574","10.1107/S2052252515012130","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.502","","","","has coordinates","246059","2020-10-21","18:00:00",""
"1556808","6.5705","0.0011","7.6756","0.0014","12.6098","0.0018","85.165","0.013","76.785","0.013","73.868","0.016","594.58","0.18","373","2","373.15","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 Cl2 N2 -","- C12 H14 Cl2 N2 -","- C24 H28 Cl4 N4 -","2","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0213","0.0206","","","0.0773","0.078","","","2.62","","","1.159","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556809","6.5705","0.0011","7.6756","0.0014","12.6098","0.0018","85.165","0.013","76.785","0.013","73.868","0.016","594.58","0.18","373","2","373.15","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 Cl2 N2 -","- C12 H14 Cl2 N2 -","- C24 H28 Cl4 N4 -","2","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0194","0.0179","","","0.0638","0.0654","","","2.62","","","1.089","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556810","6.5742","0.001","7.6702","0.0012","12.636","0.0019","85.26","0.011","76.735","0.011","73.823","0.011","595.5","0.16","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H7 Cl N -","- C6 H7 Cl N -","- C24 H28 Cl4 N4 -","4","2","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","powder diffraction","","","","","","","","","","","","","2.62","","","","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556811","6.57","","7.676","","12.61","","85.17","","76.79","","73.87","","594.593","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 Cl2 N2 -","- C12 H14 Cl2 N2 -","- C24 H28 Cl4 N4 -","2","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0091","0.0101","","","0.0696","0.0697","","","2.62","","","2.972","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556812","6.57","","7.676","","12.61","","85.17","","76.79","","73.87","","594.593","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 Cl2 N2 -","- C12 H14 Cl2 N2 -","- C24 H28 Cl4 N4 -","2","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0094","0.0092","","","0.0427","0.0429","","","2.62","","","1.718","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556813","13.551","0.0005","8.0183","0.0003","14.8834","0.0004","90","","94.021","0.003","90","","1613.19","0.1","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C20 H14 Cl4 -","- C22 H16 Cl2 -","- C88 H64 Cl8 -","4","2","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0216","0.0214","","","0.0588","0.0602","","","2.62","","","1.1","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556814","13.551","0.0005","8.0183","0.0003","14.8834","0.0004","90","","94.021","0.003","90","","1613.19","0.1","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C20 H14 Cl4 -","- C22 H16 Cl2 -","- C88 H64 Cl8 -","4","2","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0269","0.0262","","","0.0724","0.0738","","","2.62","","","1.111","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556815","13.589","0.003","8.0415","0.0016","14.943","0.003","90","","93.998","0.013","90","","1628.9","0.6","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","1,4,-dichloro-9,10-dimethylotriptycene","1,4,-dichloro-9,10-dimethylotriptycene","","- C22 H16 Cl2 -","- C22 H16 Cl2 -","- C88 H64 Cl8 -","4","2","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","neutron","","Mo-Kα","","0.0724","0.0724","","","0.1923","0.1923","","","2.62","","","1.56","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556816","10.085","0.001","9.811","0.001","17.915","0.001","90","","101.639","0.001","90","","1736.1","0.3","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H24 Cl2 N2 O2 -","- C14 H24 Cl2 N2 O2 -","- C56 H96 Cl8 N8 O8 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0245","0.0235","","","0.084","0.0856","","","2.62","","","1.289","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556817","10.085","0.001","9.811","0.001","17.915","0.001","90","","101.639","0.001","90","","1736.1","0.3","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H24 Cl2 N2 O2 -","- C14 H24 Cl2 N2 O2 -","- C56 H96 Cl8 N8 O8 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0372","0.0327","","","0.0926","0.0977","","","2.62","","","1.164","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556818","10.085","0.001","9.811","0.001","17.915","0.001","90","","101.639","0.001","90","","1736.1","0.3","","","100.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H24 Cl2 N2 O2 -","- C14 H24 Cl2 N2 O2 -","- C56 H96 Cl8 N8 O8 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0806","0.0783","","","0.2879","0.2884","","","2.62","","","1.5059","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556819","10.085","","9.811","","17.915","","90","","101.64","","90","","1736.13","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H24 Cl2 N2 O2 -","- C14 H24 Cl2 N2 O2 -","- C56 H96 Cl8 N8 O8 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0162","0.0149","","","0.0359","0.036","","","2.62","","","3.921","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556820","10.085","","9.811","","17.915","","90","","101.64","","90","","1736.13","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H24 Cl2 N2 O2 -","- C14 H24 Cl2 N2 O2 -","- C56 H96 Cl8 N8 O8 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0221","0.0189","","","0.038","0.0382","","","2.62","","","3.009","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556821","15.0905","0.001","11.4741","0.0008","9.9484","0.0006","90","","90","","90","","1722.6","0.2","90","2","90","2","","","","","","","","3","C m c e","-C 2ac 2","64","","","","- C20 H30 Fe -","- C20 H30 Fe -","- C80 H120 Fe4 -","4","0.25","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0214","0.021","","","0.0652","0.0656","","","2.62","","","1.505","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556822","15.0905","0.001","11.4741","0.0008","9.9484","0.0006","90","","90","","90","","1722.6","0.2","90","2","90","2","","","","","","","","3","C m c e","-C 2ac 2","64","","","","- C20 H30 Fe -","- C20 H30 Fe -","- C80 H120 Fe4 -","4","0.25","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0253","0.0226","","","0.0632","0.0657","","","2.62","","","1.187","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556823","15.119","0.004","11.492","0.003","9.967","0.003","90","","90","","90","","1731.7","0.8","293","2","293","2","","","","","","","","3","C m c e","-C 2ac 2","64","","","","- C20 H30 Fe -","- C20 H30 Fe -","- C80 H120 Fe4 -","4","0.25","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0886","0.0886","","","0.2442","0.2442","","","2.62","","","1.88","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556824","8.0798","0.0003","8.1645","0.0003","20.3778","0.0008","90","","90","","90","","1344.27","0.09","100","2","99.97","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0252","0.025","","","0.0627","0.0629","","","2.62","","","1.091","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556825","8.0798","0.0003","8.1645","0.0003","20.3778","0.0008","90","","90","","90","","1344.27","0.09","100","2","99.97","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0337","0.0328","","","0.0935","0.0943","","","2.62","","","1.122","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556826","8.1019","0.0013","8.1922","0.0013","20.442","0.003","90","","90","","90","","1356.8","0.4","100","2","100","2","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","triptycene","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","neutron","","Mo-Kα","","0.0726","0.0672","","","0.1557","0.1616","","","2.62","","","1.075","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556827","8.08","","8.165","","20.378","","90","","90","","90","","1344.4","","","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.0111","0.0109","","","0.0325","0.0326","","","2.62","","","1.226","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556828","8.08","","8.165","","20.378","","90","","90","","90","","1344.4","","","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof","Yes, one can obtain better quality structures from routine X-ray data collection.","IUCrJ","2016","3","Pt 1","61","70","10.1107/S2052252515020941","","","0.71073","MoKα","","0.017","0.0161","","","0.0404","0.0407","","","2.62","","","1.17","","","","has coordinates","246060","2020-10-21","18:00:00",""
"1556829","11.7925","0.0004","11.9665","0.0004","13.4375","0.0004","93.29","0.002","95.681","0.002","118.683","0.002","1643.38","0.1","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","","","- C30 H29 Cl2 Cu2 I2 N O2 S2 -","- C30 H29 Cl2 Cu2 I2 N O2 S2 -","- C60 H58 Cl4 Cu4 I4 N2 O4 S4 -","2","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0935","0.0738","","","0.2191","0.2336","","","","","","1.113","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556830","23.3017","0.0006","13.4569","0.0004","26.9935","0.0007","90","","102.963","0.001","90","","8248.6","0.4","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C29 H27 Cd2 I4 N O2 S2 -","- C29 H27 Cd2 I4 N O2 S2 -","- C232 H216 Cd16 I32 N8 O16 S16 -","8","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0535","0.0432","","","0.0992","0.1025","","","","","","1.112","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556831","11.66","0.003","12.147","0.003","12.585","0.004","75.142","0.011","87.056","0.013","86.996","0.013","1719.2","0.8","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C58 H54 Cd4 I8 N2 O4 S4 -","- C58 H54 Cd4 I8 N2 O4 S4 -","- C58 H54 Cd4 I8 N2 O4 S4 -","1","0.5","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0247","0.0205","","","0.044","0.0457","","","","","","1.028","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556832","11.3166","0.0011","13.4404","0.0015","24.586","0.002","86.655","0.007","89.396","0.006","78.371","0.007","3656.5","0.6","171","2","171","2","","","","","","","","7","P -1","-P 1","2","","","","- C116 H106 Cd8 I16 N4 O8 S8 -","- C116 H106 Cd8 I16 N4 O8 S8 -","- C116 H106 Cd8 I16 N4 O8 S8 -","1","0.5","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.2147","0.1848","","","0.4191","0.4304","","","","","","1.129","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556833","8.9645","0.0002","14.4098","0.0003","14.8826","0.0003","65.853","0.001","73.386","0.001","81.546","0.001","1680.04","0.06","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","","","- C29 H27 Cd Cu I3 N O2 S2 -","- C29 H27 Cd Cu I3 N O2 S2 -","- C58 H54 Cd2 Cu2 I6 N2 O4 S4 -","2","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0194","0.0168","","","0.0377","0.0389","","","","","","1.043","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556834","19.442","0.0015","19.442","0.0015","19.442","0.0015","90","","90","","90","","7348.9","1","293","2","293","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.438824 Na0.00364706 O2 Si -","- C59.68 Na0.496 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.0666","0.0548","","","0.133","0.1367","","","","","","1.154","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556835","19.4214","0.0015","19.4214","0.0015","19.4214","0.0015","90","","90","","90","","7325.6","1","273","2","273","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.451765 Na0.00458824 O2 Si -","- C61.44 Na0.624 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.0883","0.0799","","","0.1583","0.1607","","","","","","1.258","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556836","23.7844","0.0003","13.732","0.005","23.784","0.003","90","","109.47","","90","0.03","7324","3","250","2","250","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.766667 O4.53333 Si2.26667 -","- C46 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2156","0.1014","","","0.2597","0.2801","","","","","","1.143","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556837","19.4199","0.0015","19.4199","0.0015","19.4199","0.0015","90","","90","","90","","7323.9","1","250","2","250","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.487059 Na0.00588235 O2 Si -","- C66.24 Na0.8 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1723","0.1675","","","0.3247","0.3265","","","","","","1.002","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556838","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","200","2","200","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.614667 O4.53333 Si2.26667 -","- C36.88 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1783","0.0879","","","0.2436","0.2784","","","","","","0.915","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556839","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","200","2","200","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.508235 Na0.00705882 O2 Si -","- C69.12 Na0.96 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2041","0.1998","","","0.3773","0.379","","","","","","1.287","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556840","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","150","2","150","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.682667 O4.53333 Si2.26667 -","- C40.96 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1369","0.064","","","0.1622","0.1861","","","","","","0.839","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556841","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","150","2","150","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.538824 Na0.00941176 O2 Si -","- C73.28 Na1.28 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2253","0.2203","","","0.4126","0.4153","","","","","","1.201","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556842","23.7054","0.0002","13.6861","0.0011","23.7051","0.0002","90","","109.47","","90","0.03","7251","0.6","100","2","100","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.725333 O4.53333 Si2.26667 -","- C43.52 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1387","0.0706","","","0.1768","0.1991","","","","","","0.896","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556843","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","100","2","100","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.527059 Na0.0105882 O2 Si -","- C71.68 Na1.44 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2351","0.2308","","","0.4282","0.4303","","","","","","1.192","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556888","14.8945","0.0001","12.1188","0.0001","10.2846","0.0001","90","","105.825","0.001","90","","1786.05","0.03","100","0.2","100","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 F4 N2 O4 S -","- C18 H14 F4 N2 O4 S -","- C72 H56 F16 N8 O16 S4 -","4","1","","Korlyukov, Alexander A.; Malinska, Maura; Vologzhanina, Anna V.; Goizman, Mikhail S.; Trzybinski, Damian; Wozniak, Krzysztof","Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket","IUCrJ","2020","7","1","71","82","10.1107/S2052252519014416","","","0.71073","MoKα","","0.033","0.02","","","","0.02","","","","","","1.066","","","","has coordinates","246420","2020-10-21","18:00:00",""
"1556889","24.633","0.011","12.093","0.004","15.509","0.006","90","","108.48","0.012","90","","4382","3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C54 H42 Cu2 N2 O8 -","- C54 H42 Cu2 N2 O8 -","- C216 H168 Cu8 N8 O32 -","4","0.5","","Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.","Extraordinary anisotropic thermal expansion in photosalient crystals","IUCrJ","2020","7","1","83","89","10.1107/S2052252519014581","","","0.71073","MoKα","","0.0379","0.0335","","","0.0815","0.084","","","","","","1.029","","","","has coordinates","246421","2020-10-21","18:00:00",""
"1556890","24.9699","0.0008","12.1074","0.0004","15.4675","0.0004","90","","108.809","0.001","90","","4426.4","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54 H40 Cu2 F2 N2 O8 -","- C54 H40 Cu2 F2 N2 O8 -","- C216 H160 Cu8 F8 N8 O32 -","4","0.5","","Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.","Extraordinary anisotropic thermal expansion in photosalient crystals","IUCrJ","2020","7","1","83","89","10.1107/S2052252519014581","","","0.71073","MoKα","","0.0457","0.0309","","","0.0731","0.0789","","","","","","1.025","","","","has coordinates","246421","2020-10-21","18:00:00",""
"1556891","25.1802","0.0018","12.0004","0.0009","15.5976","0.001","90","","108.802","0.002","90","","4461.7","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54 H40 Cu2 F2 N2 O8 -","- C54 H40 Cu2 F2 N2 O8 -","- C216 H160 Cu8 F8 N8 O32 -","4","0.5","","Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.","Extraordinary anisotropic thermal expansion in photosalient crystals","IUCrJ","2020","7","1","83","89","10.1107/S2052252519014581","","","0.71073","MoKα","","0.0313","0.0269","","","0.071","0.0733","","","","","","1.069","","","","has coordinates,has disorder","246421","2020-10-21","18:00:00",""
"1556892","10.3725","0.0005","11.0398","0.0005","12.0294","0.0005","71.354","0.001","66.229","0.001","65.356","0.001","1126.6","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C54 H40 Cu2 F2 N2 O8 -","- C54 H40 Cu2 F2 N2 O8 -","- C54 H40 Cu2 F2 N2 O8 -","1","0.5","","Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.","Extraordinary anisotropic thermal expansion in photosalient crystals","IUCrJ","2020","7","1","83","89","10.1107/S2052252519014581","","","0.71073","MoKα","","0.0333","0.0283","","","0.0675","0.0701","","","","","","1.069","","","","has coordinates","246421","2020-10-21","18:00:00",""
"1556893","5.392","0.003","6.806","0.003","11.261","0.005","90","","90","","90","","413.3","0.3","293","","293","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Pyridine II","","- C5 H5 N -","- C5 H5 N -","- C20 H20 N4 -","4","1","","Giordano, Nico; Beavers, Christine M.; Campbell, Branton J.; Eigner, Václav; Gregoryanz, Eugene; Marshall, Willliam G.; Peña-Álvarez, Miriam; Teat, Simon J.; Vennari, Cara E.; Parsons, Simon","High-pressure polymorphism in pyridine","IUCrJ","2020","7","1","58","70","10.1107/S2052252519015616","","","0.49594","synchrotron","","0.04","0.029","","","0.0583","0.0602","","","","","","0.882","","","","has coordinates","246422","2020-10-21","18:00:00",""
"1556894","5.4053","0.0004","5.4053","0.0004","13.4853","0.0014","90","","90","","90","","394","0.06","293","","293","","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","","Pyridine III","","- C5 H5 N -","- C5 H5 N -","- C20 H20 N4 -","4","0.5","","Giordano, Nico; Beavers, Christine M.; Campbell, Branton J.; Eigner, Václav; Gregoryanz, Eugene; Marshall, Willliam G.; Peña-Álvarez, Miriam; Teat, Simon J.; Vennari, Cara E.; Parsons, Simon","High-pressure polymorphism in pyridine","IUCrJ","2020","7","1","58","70","10.1107/S2052252519015616","","","0.49594","synchrotron","","0.0786","0.0755","","","0.1864","0.1956","","","","","","1.137","","","","has coordinates","246422","2020-10-21","18:00:00",""
"1557387","14.2399","0.0005","7.5126","0.0003","14.7479","0.0005","90","","101.619","0.0019","90","","1545.38","0.1","173","2","173","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C28 H20 N2 O6 Zn -","- C28 H20 N2 O6 Zn -","- C56 H40 N4 O12 Zn2 -","2","0.5","","Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.","Disappeared supramolecular isomer reappears with perylene guest","IUCrJ","2020","7","2","324","330","10.1107/S2052252520001451","","","0.71073","MoKα","","0.0577","0.0485","","","0.1466","0.1522","","","","","","1.118","","","","has coordinates,has disorder","249078","2020-10-21","18:00:00",""
"1557388","20.1826","0.0009","18.7307","0.0007","17.1854","0.0006","90","","91.583","0.002","90","","6494.2","0.4","100","2","100","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C56 H40 N4 O12 Zn2 -","- C56 H40 N4 O12 Zn2 -","- C224 H160 N16 O48 Zn8 -","4","1","","Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.","Disappeared supramolecular isomer reappears with perylene guest","IUCrJ","2020","7","2","324","330","10.1107/S2052252520001451","","","1.54178","CuKα","","0.0997","0.0768","","","0.2231","0.2401","","","","","","1.091","","","","has coordinates,has disorder","249078","2020-10-21","18:00:00",""
"1557389","28.18","0.004","14.88","0.002","18.158","0.003","90","","124.421","0.006","90","","6280.8","1.7","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C38 H26 N2 O6 Zn -","- C38 H26 N2 O6 Zn -","- C304 H208 N16 O48 Zn8 -","8","1","","Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.","Disappeared supramolecular isomer reappears with perylene guest","IUCrJ","2020","7","2","324","330","10.1107/S2052252520001451","","","1.54178","CuKα","","0.0874","0.0558","","","0.125","0.1387","","","","","","1.032","","","","has coordinates,has disorder","249078","2020-10-21","18:00:00",""
"1557481","7.9299","0.0005","9.3219","0.0004","13.5862","0.0009","87.768","0.004","76.928","0.005","76.025","0.005","949.2","0.1","290.8","0.1","290.8","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C21 H22 Cl N3 O2 -","- C21 H22 Cl N3 O2 -","- C42 H44 Cl2 N6 O4 -","2","1","ED5019","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.0783","0.0567","","","0.1406","0.1544","","","","","","1.054","","","","has coordinates,has disorder","249077","2020-10-21","18:00:00",""
"1557482","7.7631","0.0006","8.025","0.0006","16.2297","0.0012","101.784","0.006","98.374","0.006","90.687","0.006","978.32","0.13","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C21 H24 Cl N3 O3 -","- C21 H24 Cl N3 O3 -","- C42 H48 Cl2 N6 O6 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","1.54184","CuKα","","0.0583","0.0495","","","0.1406","0.1551","","","","","","1.047","","","","has coordinates","249077","2020-10-21","18:00:00",""
"1557483","10.8864","0.0007","12.2705","0.0007","13.7811","0.001","106.966","0.006","105.782","0.006","103.324","0.005","1595.5","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C35 H34 Cl2 N4 O4 -","- C35 H34 Cl2 N4 O4 -","- C70 H68 Cl4 N8 O8 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.106","0.0755","","","0.1831","0.2038","","","","","","1.058","","","","has coordinates,has disorder","249077","2020-10-21","18:00:00",""
"1557484","6.7049","0.0003","7.2778","0.0003","14.163","0.0006","77.167","0.004","79.908","0.003","65.487","0.004","610.42","0.05","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C14 H12 Cl N O2 -","- C14 H12 Cl N O2 -","- C28 H24 Cl2 N2 O4 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.0842","0.0792","","","0.2157","0.2204","","","","","","1.06","","","","has coordinates","249077","2020-10-21","18:00:00",""
"1557485","10.4803","0.0006","11.8423","0.0009","13.3309","0.0008","94.335","0.005","95.883","0.005","102.871","0.006","1596.16","0.19","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C17 H19 Cl N2 O3 -","- C17 H19 Cl N2 O3 -","- C68 H76 Cl4 N8 O12 -","4","2","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.0786","0.0527","","","0.1072","0.1202","","","","","","1.042","","","","has coordinates","249077","2020-10-21","18:00:00",""
"1557486","7.7575","0.0008","9.4727","0.0007","13.3076","0.0013","87.515","0.007","78.596","0.008","74.174","0.008","922.2","0.15","100.02","0.1","100.02","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C22 H25 N3 O2 -","- C22 H25 N3 O2 -","- C44 H50 N6 O4 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.0779","0.0621","","","0.1269","0.1361","","","","","","1.104","","","","has coordinates,has disorder","249077","2020-10-21","18:00:00",""
"1557487","7.7248","0.0003","8.0592","0.0003","16.2531","0.0007","101.711","0.004","98.743","0.004","90.16","0.003","978.68","0.07","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C22 H27 N3 O3 -","- C22 H27 N3 O3 -","- C44 H54 N6 O6 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","0.71073","MoKα","","0.0418","0.0379","","","0.0937","0.0962","","","","","","1.035","","","","has coordinates","249077","2020-10-21","18:00:00",""
"1557488","10.7678","0.0008","11.9673","0.001","13.786","0.0011","106.152","0.007","105.842","0.007","103.49","0.007","1546.9","0.3","100.01","0.1","100.01","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C37 H40 N4 O4 -","- C37 H40 N4 O4 -","- C74 H80 N8 O8 -","2","1","","Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla","Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid","IUCrJ","2020","7","2","173","183","10.1107/S205225251901604X","","x-ray","1.54184","CuKα","","0.0807","0.0637","","","0.1701","0.1862","","","","","","1.036","","","","has coordinates,has disorder","249077","2020-10-21","18:00:00",""
"1557660","5.5195","0.0011","9.4058","0.0019","26.283","0.005","90","","90.84","0.03","90","","1364.3","0.5","113","2","113.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H24 O4 -","- C13 H24 O4 -","- C52 H96 O16 -","4","1","LQ5027","Shi, Peng; Xu, Shijie; Ma, Yiming; Tang, Weiwei; Zhang, Feng; Wang, Jingkang; Gong, Junbo","Probing the structural pathway of conformational polymorph nucleation by comparing a series of α,ω-alkanedicarboxylic acids","IUCrJ","2020","7","3","","","10.1107/S205225252000233X","","","0.71073","MoKα","","0.0808","0.0573","","","0.1826","0.2351","","","","","","1.024","","","","has coordinates","249730","2020-10-21","18:00:00",""
"1557661","5.4671","0.0003","9.2806","0.0005","29.827","0.0014","90","","94.449","0.004","90","","1508.8","0.14","128.15","","128.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H28 O4 -","- C15 H28 O4 -","- C60 H112 O16 -","4","1","","Shi, Peng; Xu, Shijie; Ma, Yiming; Tang, Weiwei; Zhang, Feng; Wang, Jingkang; Gong, Junbo","Probing the structural pathway of conformational polymorph nucleation by comparing a series of α,ω-alkanedicarboxylic acids","IUCrJ","2020","7","3","","","10.1107/S205225252000233X","","x-ray","0.71073","MoKα","","0.0688","0.0479","","","0.114","0.1302","","","","","","1.04","","","","has coordinates","249730","2020-10-21","18:00:00",""
"1557713","2.9647","0.0004","2.9647","0.0004","13.8892","0.0003","90","","90","","120","","105.72","0.02","100","","100","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- D2.15 Mg2.28 O6 Si1.32 -","- D2.14564 Mg2.28194 O6 Si1.31946 -","- D2.14564 Mg2.28194 O6 Si1.31946 -","1","0.0277778","","Purevjav, Narangoo; Okuchi, Takuo; Hoffmann, Christina","Strong hydrogen bonding in a dense hydrous magnesium silicate discovered by neutron Laue diffraction","IUCrJ","2020","7","3","","","10.1107/S2052252520003036","powder diffraction","","","neutron","","","0.061","","","","0.053","","","2.02","","","","","","","has coordinates","249959","2020-10-21","18:00:00",""
"1559218","27.0597","0.0016","27.0597","0.0016","8.5587","0.0006","90","","90","","120","","5427.3","0.6","293","2","293","2","","","","","","","","5","P 3","P 3","143","kaliophilite","","","- Al27 K24.67 Na2.33 O108 Si27 -","- Al27 K24.6685 Na2.3315 O108 Si27 -","- Al54 K49.337 Na4.663 O216 Si54 -","2","0.666667","","Mugnaioli, Enrico; Bonaccorsi, Elena; Lanza, Arianna E.; Elkaim, Erik; Diez-Gómez, Virginia; Sobrados, Isabel; Gemmi, Mauro; Gregorkiewitz, Miguel","The structure of kaliophilite KAlSiO~4~, a long-lasting crystallographic problem","IUCrJ","2020","7","6","","","10.1107/S2052252520012270","","","0.71073","MoKα","","0.0898","0.0768","","","0.1733","0.1822","","","","","","1.021","","","","has coordinates","256824","2020-10-21","18:00:00",""
"1559398","7.7819","0.0004","10.0468","0.0005","23.6401","0.0013","90","","90","","90","","1848.26","0.17","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H28 O5 -","- C21 H28 O5 -","- C84 H112 O20 -","4","1","","Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo","Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution","IUCrJ","2020","7","6","","","10.1107/S2052252520013263","","","0.71073","MoKα","","0.0793","0.0504","","","0.1136","0.1268","","","","","","1.029","","","","has coordinates","258575","2020-10-23","04:59:49",""
"1559399","7.7442","0.0006","10.0968","0.0008","23.675","0.0019","90","","90","","90","","1851.2","0.3","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H28.74 O5 -","- C21 H28.74 O5 -","- C84 H114.96 O20 -","4","1","","Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo","Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution","IUCrJ","2020","7","6","","","10.1107/S2052252520013263","","","0.71073","MoKα","","0.1886","0.0747","","","0.123","0.1611","","","","","","0.981","","","","has coordinates","258575","2020-10-23","04:59:56",""
"1559400","7.7308","0.0007","10.1237","0.0009","23.694","0.002","90","","90","","90","","1854.4","0.3","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29.27 O5 -","- C21 H29.26 O5 -","- C84 H117.04 O20 -","4","1","","Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo","Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution","IUCrJ","2020","7","6","","","10.1107/S2052252520013263","","","0.71073","MoKα","","0.2847","0.0715","","","0.1271","0.1907","","","","","","0.967","","","","has coordinates","258575","2020-10-23","04:59:57",""
"1559401","7.6953","0.0009","10.1268","0.0011","23.619","0.003","90","","90","","90","","1840.6","0.4","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29.48 O5 -","- C21 H29.48 O5 -","- C84 H117.92 O20 -","4","1","","Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo","Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution","IUCrJ","2020","7","6","","","10.1107/S2052252520013263","","","0.71073","MoKα","","0.118","0.1038","","","0.3033","0.315","","","","","","1.048","","","","has coordinates","258575","2020-10-23","04:59:57",""
"1559402","10.1439","0.0014","12.4255","0.0016","30.496","0.005","90","","90","","90","","3843.8","1","300","2","300","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H30 O5 -","- C21 H30 O5 -","- C168 H240 O40 -","8","2","","Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo","Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution","IUCrJ","2020","7","6","","","10.1107/S2052252520013263","","","1.54178","CuKα","","0.4719","0.098","","","0.2175","0.3915","","","","","","0.828","","","","has coordinates","258575","2020-10-23","04:59:57",""
"1559421","14.7759","0.0003","14.7759","0.0003","29.8577","0.0007","90","","90","","90","","6518.7","0.2","100","","100","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0411","0.038","","","0.0478","0.0484","","","","2.8","2.8","2.69","","","","has coordinates","258644","2020-10-30","05:35:28",""
"1559422","14.7908","0.0003","14.7908","0.0003","29.8489","0.0007","90","","90","","90","","6530","0.2","119.97","0.19","120","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0417","0.0387","","","0.0939","0.0953","","","","2.59","2.59","2.5","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559423","14.8076","0.0003","14.8076","0.0003","29.8449","0.0008","90","","90","","90","","6543.9","0.3","140","","140","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0416","0.0386","","","0.0925","0.0946","","","","2.49","2.49","2.42","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559424","14.8239","0.0004","14.8239","0.0004","29.8395","0.0008","90","","90","","90","","6557.2","0.3","160.01","0.1","160","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.042","0.0385","","","0.0928","0.0946","","","","2.46","2.46","2.38","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559425","14.8206","0.0007","14.8206","0.0007","29.8617","0.0014","90","","90","","90","","6559.1","0.5","160","","160","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N2.995 Ni O2.99 -","- C320 H240 N47.92 Ni16 O47.84 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.058","0.0499","","","0.1137","0.1176","","","","2.58","2.58","2.43","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559426","14.8394","0.0003","14.8394","0.0003","29.832","0.0008","90","","90","","90","","6569.2","0.3","180","","180","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0438","0.0399","","","0.0957","0.0983","","","","2.45","2.45","2.36","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559427","14.8477","0.0003","14.8477","0.0003","29.8554","0.0005","90","","90","","90","","6581.7","0.2","180","","180","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0421","0.0374","","","0.0912","0.0937","","","","2.2","2.2","2.11","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559428","14.8584","0.0003","14.8584","0.0003","29.828","0.0008","90","","90","","90","","6585.2","0.3","200","","200","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N2.999 Ni O2.998 -","- C320 H240 N47.984 Ni16 O47.968 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0424","0.0389","","","0.0943","0.0965","","","","2.47","2.47","2.39","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559429","14.8663","0.0003","14.8663","0.0003","29.841","0.0005","90","","90","","90","","6595.1","0.2","200","","200","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0453","0.0415","","","0.1","0.102","","","","2.56","2.56","2.46","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559430","14.8778","0.0003","14.8778","0.0003","29.8291","0.0006","90","","90","","90","","6602.6","0.2","220","","220","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0395","0.0369","","","0.0906","0.0919","","","","2.5","2.5","2.42","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559431","14.893","0.0006","14.893","0.0006","29.829","0.0013","90","","90","","90","","6616.1","0.5","240","","240","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0992","0.0934","","","0.2251","0.2272","","","","4.76","4.76","4.4","","","","has coordinates","258644","2020-10-30","05:35:30",""
"1559432","14.8976","0.0003","14.8976","0.0003","29.8244","0.0006","90","","90","","90","","6619.2","0.2","240","","240","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C20 H15 N3 Ni O3 -","- C20 H15 N3 Ni O3 -","- C320 H240 N48 Ni16 O48 -","16","1","","Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik","Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials","IUCrJ","2020","7","6","","","10.1107/S205225252001307X","","x-ray","1.54184","CuKα","","0.0402","0.0375","","","0.0464","0.0472","","","","2.48","2.48","2.39","","","","has coordinates","258644","2020-10-30","05:35:31",""
"1559801","9.54396","0.0002","18.2455","0.0004","5.3266","0.00012","90","","101.883","0.002","90","","907.67","0.03","293","2","293","2","","","","","","","","8","C 1 2/m 1","-C 2y","12","","","","- Al0.17 Ca0.18 F0.08 Fe5.4 H1.92 Mg1.25 O23.92 Si8 -","- Al0.173 Ca0.184 F0.08 Fe5.399 H1.92 Mg1.244 O23.92 Si8 -","- Al0.346 Ca0.368 F0.16 Fe10.798 H3.84 Mg2.488 O47.84 Si16 -","2","0.25","","Giacobbe, Carlotta; Di Giuseppe, Dario; Zoboli, Alessandro; Lassinantti Gualtieri, Magdalena; Bonasoni, Paola; Moliterni, Anna; Corriero, Nicola; Altomare, Angela; Wright, Jonathan; Gualtieri, Alessandro F.","Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction","IUCrJ","2021","8","1","76","86","10.1107/S2052252520015079","","x-ray","0.30909","synchrotron","","0.0485","0.045","","","0.157","0.1589","","","","","","1.296","","","","has coordinates","261805","2021-02-05","14:55:01",""
"1559802","9.5343","0.0002","18.221","0.0004","5.3202","0.0002","90","","101.846","0.003","90","","904.57","0.04","293","2","293","2","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","","- Al0.22 Ca0.17 Fe5.3 H2 Mg1.31 O24 Si8 -","- Al0.215 Ca0.172 Fe5.301 H2 Mg1.312 O24 Si8 -","- Al0.43 Ca0.344 Fe10.602 H4 Mg2.624 O48 Si16 -","2","0.25","","Giacobbe, Carlotta; Di Giuseppe, Dario; Zoboli, Alessandro; Lassinantti Gualtieri, Magdalena; Bonasoni, Paola; Moliterni, Anna; Corriero, Nicola; Altomare, Angela; Wright, Jonathan; Gualtieri, Alessandro F.","Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction","IUCrJ","2021","8","1","76","86","10.1107/S2052252520015079","","x-ray","0.30911","synchrotron","","0.0558","0.0536","","","0.1343","0.1353","","","","","","1.232","","","","has coordinates","261805","2021-02-05","14:55:01",""
"1559807","15.4357","","20.01","","4.7994","","90","","91.728","","90","","1481.71","","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Kaatialaite","","","- As3 Fe H16 O17 -","- As3 Fe H16 O17 -","- As12 Fe4 H64 O68 -","4","1","","Steciuk, Gwladys; Majzlan, Juraj; Plášil, Jakub","Hydrogen disorder in kaatialaite Fe[AsO~2~(OH)~2~]5H~2~O from Jáchymov, Czech Republic: determination from low-temperature 3D electron diffraction","IUCrJ","2021","8","1","116","123","10.1107/S2052252520015626","","electron","0.0251","electron","","0.4453","0.1082","","","0.1007","0.1272","","","","0","0","1.27","","","","has coordinates","261804","2021-02-05","14:54:53",""
"1559957","18.7488","","7.1526","","29.1812","","90","","93.7725","","90","","3904.8","","298","","298","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.10945 S -","- C112 H64 N16 Na16 O81.7512 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1659","0.0548","","","0.0489","0.0567","","","","2.32","2.32","1.74","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559958","18.747","","7.1519","","29.1807","","90","","93.7723","","90","","3903.97","","298","","298","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.10945 S -","- C112 H64 N16 Na16 O81.7512 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1347","0.0539","","","0.0512","0.0563","","","","2.55","2.55","1.95","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559959","18.6705","","7.123","0.0001","29.1292","0.0001","90","","93.6645","","90","","3865.97","0.06","210","","210","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.1094 S -","- C112 H64 N16 Na16 O81.7504 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1159","0.0518","","","0.0505","0.0544","","","","2.53","2.53","2.04","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559960","18.5979","","7.0922","","29.0731","","90","","93.5819","0.0001","90","","3827.25","0.0004","90","","90","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.1094 S -","- C112 H64 N16 Na16 O81.7504 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.0883","0.0486","","","0.0511","0.0534","","","","2.73","2.73","2.32","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559961","18.5729","0.0001","7.0819","0.0001","29.0233","0.0001","89.9808","0.0013","93.511","0.0001","89.9763","0.0014","3810.31","0.06","40","","40","","","","","","","","","6","C -1","-C 1","2","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.1091 S -","- C112 H64 N16 Na16 O81.7456 S16 -","16","","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1065","0.0582","","","0.059","0.061","","","","3","3","2.49","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1560041","7.7162","0.0008","8.9727","0.0009","16.9089","0.0017","86.559","0.006","78.838","0.006","66.314","0.005","1051.59","0.19","150","2","150","2","","","","","","","","4","P 1","P 1","1","","","","- C20 H22 N4 O8 -","- C20 H22 N4 O8 -","- C40 H44 N8 O16 -","2","2","YC5029","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0673","0.0477","","","0.1004","0.1272","","","","","","1.052","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560042","7.658","0.002","9.277","0.003","15.152","0.005","79.304","0.006","82.008","0.006","65.214","0.005","958","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H23 N4 O4 -","- C18 H23 N4 O4 -","- C36 H46 N8 O8 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.127","0.0781","","","0.2296","0.2532","","","","","","1.109","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560043","9.2447","0.0009","14.4694","0.0013","19.3202","0.0018","93.232","0.007","102.634","0.007","97.795","0.007","2488.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H23 N3 O3.99 -","- C32 H23 N3 O3.9875 -","- C128 H92 N12 O15.95 -","4","2","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.089","0.0567","","","0.1419","0.1588","","","","","","1.035","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560044","8.7482","0.0014","14.926","0.003","10.2464","0.0017","90","","110.165","0.008","90","","1255.9","0.4","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H13 N3 O4 -","- C12 H13 N3 O4 -","- C48 H52 N12 O16 -","4","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0924","0.0566","","","0.162","0.1989","","","","","","1.02","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560045","7.7638","0.0014","8.5897","0.0015","12.723","0.002","105.585","0.007","102.978","0.007","95.062","0.007","786.4","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H15 N3 O4 -","- C19 H15 N3 O4 -","- C38 H30 N6 O8 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.089","0.053","","","0.1414","0.1769","","","","","","1.035","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560046","7.3217","0.0008","11.6513","0.0013","13.9987","0.0016","105.915","0.007","102.665","0.007","91.242","0.006","1116.2","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H21 N5 O4 -","- C26 H21 N5 O4 -","- C52 H42 N10 O8 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0519","0.0397","","","0.0945","0.1041","","","","","","1.045","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560047","7.4323","0.001","9.1138","0.0012","14.562","0.002","106.397","0.007","103.133","0.007","90.486","0.006","918.7","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H34 N8 O8 -","- C42 H34 N8 O8 -","- C42 H34 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0582","0.0453","","","0.1266","0.1424","","","","","","1.07","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560048","17.802","0.003","7.5355","0.0011","12.5671","0.0019","90","","91.187","0.006","90","","1685.5","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 N3 O4 -","- C18 H17 N3 O4 -","- C72 H68 N12 O16 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1016","0.0736","","","0.1832","0.1989","","","","","","1.086","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560049","17.9122","0.0013","7.4259","0.0005","12.1765","0.0008","90","","92.337","0.007","90","","1618.3","0.19","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N3 O4 -","- C18 H15 N3 O4 -","- C72 H60 N12 O16 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0563","0.0425","","","0.1008","0.1078","","","","","","1.027","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560050","18.213","0.003","7.2967","0.0013","11.94","0.002","90","","92.967","0.007","90","","1584.6","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H13 N5 O4 -","- C16 H13 N5 O4 -","- C64 H52 N20 O16 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0743","0.0577","","","0.1393","0.1492","","","","","","1.039","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560051","7.7563","0.0012","8.1082","0.0013","16.24","0.003","97.387","0.007","95.164","0.007","95.007","0.007","1003.7","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H25 N5 O4 -","- C20 H25 N5 O4 -","- C40 H50 N10 O8 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0722","0.0557","","","0.1332","0.1444","","","","","","1.077","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560052","10.1301","0.0013","12.6967","0.0017","10.3338","0.0014","90","","99.17","0.007","90","","1312.1","0.3","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H15 N3 O4 -","- C13 H15 N3 O4 -","- C52 H60 N12 O16 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0457","0.0382","","","0.0898","0.0938","","","","","","1.034","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560053","7.7925","0.0013","12.885","0.002","12.398","0.002","90","","104.054","0.007","90","","1207.6","0.3","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H26 N3 O4 -","- C29 H26 N3 O4 -","- C58 H52 N6 O8 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1464","0.0905","","","0.2407","0.276","","","","","","1.051","","","","has coordinates,has disorder","262771","2021-03-05","18:43:31",""
"1560054","13.337","0.003","13.504","0.003","16.069","0.003","75.831","0.005","66.422","0.005","67.934","0.005","2442.9","0.9","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C58 H50 N6 O8 -","- C58 H50 N6 O8 -","- C116 H100 N12 O16 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.2019","0.0873","","","0.2244","0.2836","","","","","","1.039","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560055","7.5319","0.0007","8.6425","0.0008","15.3925","0.0014","78.729","0.006","75.782","0.005","89.099","0.006","951.99","0.15","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C40 H46 N8 O8 -","- C40 H46 N8 O8 -","- C40 H46 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0526","0.0432","","","0.114","0.1237","","","","","","1.066","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560056","7.4104","0.0007","8.8964","0.0009","15.7722","0.0015","95.531","0.007","101.446","0.007","111.676","0.008","930.47","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H42 N8 O8 -","- C38 H42 N8 O8 -","- C38 H42 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0682","0.0517","","","0.1371","0.1503","","","","","","1.055","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560057","7.6512","0.0011","8.9495","0.0013","18.121","0.003","87.883","0.006","78.725","0.006","65.728","0.005","1108","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H23 N3 O4 S2 -","- C22 H23 N3 O4 S2 -","- C44 H46 N6 O8 S4 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0892","0.0671","","","0.1878","0.2055","","","","","","1.066","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560058","7.684","0.0018","9.266","0.002","18.043","0.004","96.343","0.007","94.419","0.007","107.054","0.007","1212.5","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C62 H50 N6 O8 -","- C62 H50 N6 O8 -","- C62 H50 N6 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.1418","0.0855","","","0.2084","0.2544","","","","","","0.95","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560059","7.7634","0.0012","8.9486","0.0014","16.368","0.003","83.021","0.006","82.842","0.006","88.111","0.006","1119.7","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C50 H52 N8 O8 -","- C50 H52 N8 O8 -","- C50 H52 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0865","0.063","","","0.1944","0.2061","","","","","","1.105","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560060","7.5543","0.0017","8.914","0.002","14.713","0.003","85.797","0.007","88.497","0.006","89.487","0.006","987.7","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H42 N8 O8 -","- C42 H42 N8 O8 -","- C42 H42 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1221","0.0629","","","0.1624","0.1925","","","","","","1.032","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560061","7.504","0.003","9.428","0.004","14.102","0.006","94.052","0.008","91.192","0.007","90.498","0.008","994.9","0.7","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H40 N8 O8 -","- C42 H40 N8 O8 -","- C42 H40 N8 O8 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.2708","0.0931","","","0.1895","0.2601","","","","","","0.944","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560062","7.489","0.003","9.107","0.003","14.187","0.005","97.784","0.007","93.611","0.007","90.872","0.006","956.5","0.6","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H40 N6 O8 S2 -","- C40 H40 N6 O8 S2 -","- C40 H40 N6 O8 S2 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.1682","0.089","","","0.2229","0.2651","","","","","","1.08","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560063","7.514","0.003","9.272","0.003","13.852","0.005","83.832","0.007","89.887","0.007","88.173","0.007","959","0.6","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H38 N6 O8 S2 -","- C40 H38 N6 O8 S2 -","- C40 H38 N6 O8 S2 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1301","0.0784","","","0.2175","0.2416","","","","","","1.108","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560064","7.4741","0.0015","9.2215","0.0019","14.295","0.003","96.245","0.007","92.609","0.007","92.314","0.007","977.4","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H41 N7 O8 S -","- C41 H41 N7 O8 S -","- C41 H41 N7 O8 S -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0973","0.0697","","","0.1577","0.1704","","","","","","1.134","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560065","7.4078","0.0012","9.3192","0.0015","13.815","0.002","94.239","0.007","91.445","0.006","90.299","0.006","950.8","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H39 N7 O8 S -","- C41 H39 N7 O8 S -","- C41 H39 N7 O8 S -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0971","0.058","","","0.1265","0.1459","","","","","","1.046","","","","has coordinates,has disorder","262771","2021-03-05","18:43:31",""
"1560066","9.302","0.003","9.394","0.002","17.66","0.006","90","","104.075","0.016","90","","1496.9","0.8","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H16 Cl2 N2 O2 -","- C14 H16 Cl2 N2 O2 -","- C56 H64 Cl8 N8 O8 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1639","0.0791","","","0.1969","0.339","","","","","","1.012","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560067","10.807","0.005","12.145","0.005","12.466","0.006","108.22","0.008","104.061","0.007","101.072","0.007","1442.4","1.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C72 H48 Cl4 N10 O4 -","- C72 H48 Cl4 N10 O4 -","- C72 H48 Cl4 N10 O4 -","1","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1675","0.088","","","0.2076","0.2692","","","","","","0.974","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560068","8.188","0.012","15.73","0.02","11.247","0.016","90","","110.491","0.016","90","","1357","3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H12 Cl2 N2 O2 -","- C12 H12 Cl2 N2 O2 -","- C48 H48 Cl8 N8 O8 -","4","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0925","0.0666","","","0.1824","0.2057","","","","","","1.04","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560069","42.727","0.011","8.899","0.003","22.92","0.006","90","","114.062","0.008","90","","7958","4","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C44 H42 Cl4 N4 O4 -","- C44 H42 Cl4 N4 O4 -","- C352 H336 Cl32 N32 O32 -","8","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71073","MoKα","","0.0929","0.0525","","","0.1038","0.117","","","","","","1.019","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560070","33.873","0.007","10.374","0.002","18.332","0.004","90","","91.186","0.006","90","","6440","2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C84 H54 Cl4 N4 O4 -","- C84 H54 Cl4 N4 O4 -","- C336 H216 Cl16 N16 O16 -","4","0.5","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.201","0.0776","","","0.161","0.205","","","","","","1.048","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560071","8.8453","0.0013","10.4891","0.0015","12.694","0.0019","94.129","0.007","94.866","0.007","98.239","0.007","1157.1","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H22 Cl2 N2 O2 -","- C28 H22 Cl2 N2 O2 -","- C56 H44 Cl4 N4 O4 -","2","1","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.0599","0.0428","","","0.1188","0.1471","","","","","","1.078","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560072","17.219","0.005","22.693","0.007","18.331","0.005","90","","91.312","0.006","90","","7161","4","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C80 H66 Cl8 N8 O8 -","- C80 H66 Cl8 N8 O8 -","- C320 H264 Cl32 N32 O32 -","4","2","","Rajkumar, Madhu; Desiraju, Gautam R.","Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol","IUCrJ","2021","8","2","178","185","10.1107/S2052252520016589","","","0.71075","MoKα","","0.1864","0.1229","","","0.3145","0.359","","","","","","1.026","","","","has coordinates","262771","2021-03-05","18:43:31",""
"1560131","19.932","0.004","4.461","0.0009","24.275","0.005","90","","97.73","0.03","90","","2138.8","0.8","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C23 H20 N4 O10 -","- C23 H20 N4 O10 -","- C92 H80 N16 O40 -","4","1","","Xia, Yanming; Wei, Yuanfeng; Chen, Hui; Qian, Shuai; Zhang, Jianjun; Gao, Yuan","Competitive cocrystallization and its application in the separation of flavonoids","IUCrJ","2021","8","2","195","207","10.1107/S2052252520015997","","","0.71073","MoKα","","0.1382","0.0683","","","0.1569","0.1902","","","","","","1.002","","","","has coordinates","262770","2021-03-05","18:42:49",""
"1560861","6.4256","0.0006","7.7129","0.0008","11.9856","0.0011","98.709","0.008","101.8","0.008","104.3","0.008","550.52","0.1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H32 N2 Ni O2 -","- C26 H32 N2 Ni O2 -","- C26 H32 N2 Ni O2 -","1","0.5","","Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.","Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions","IUCrJ","2021","8","3","","","10.1107/S2052252521000610","","","0.71073","MoKα","","0.0592","0.0496","","","0.1056","0.1094","","","","","","1.151","","","","has coordinates","262797","2021-03-06","06:34:40",""
"1560862","6.4641","0.0004","7.7224","0.0005","11.9925","0.0007","97.647","0.005","101.861","0.005","105.261","0.005","553.99","0.06","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H32 Cu N2 O2 -","- C26 H32 Cu N2 O2 -","- C26 H32 Cu N2 O2 -","1","0.5","","Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.","Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions","IUCrJ","2021","8","3","","","10.1107/S2052252521000610","","","0.71073","MoKα","","0.0252","0.0251","","","0.0692","0.0693","","","","","","1.103","","","","has coordinates","262797","2021-03-06","06:34:41",""
"1560863","6.0847","0.0003","10.5704","0.0007","20.8597","0.0011","90","","97.882","0.004","90","","1328.97","0.13","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C34 H36 N2 Ni O2 -","- C34 H36 N2 Ni O2 -","- C68 H72 N4 Ni2 O4 -","2","0.5","","Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.","Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions","IUCrJ","2021","8","3","","","10.1107/S2052252521000610","","","0.71073","MoKα","","0.0527","0.0372","","","0.0806","0.0879","","","","","","1.106","","","","has coordinates","262797","2021-03-06","06:34:41",""
"1560864","11.0325","0.001","5.6889","0.0003","21.554","0.002","90","","99.41","0.007","90","","1334.59","0.19","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C34 H36 Cu N2 O2 -","- C34 H36 Cu N2 O2 -","- C68 H72 Cu2 N4 O4 -","2","0.5","","Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.","Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions","IUCrJ","2021","8","3","","","10.1107/S2052252521000610","","","0.71073","MoKα","","0.0455","0.0373","","","0.0812","0.0842","","","","","","1.137","","","","has coordinates","262797","2021-03-06","06:34:41",""
"1563356","6.7493","0.0001","10.072","0.0001","20.462","0.006","90","","94.781","0.001","90","","1386.1","0.4","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0441","0.0441","","","0.0862","0.0872","","","","","","1.139","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563357","6.7637","","10.0716","","20.4697","0.0002","90","","94.79","","90","","1389.55","0.014","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","1.54184","","","0.028","0.028","","","0.0374","0.039","","","","","","1.083","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563358","6.7832","","10.0779","","20.4867","0.0002","90","","94.754","","90","","1395.66","0.014","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","","","0.0301","0.0301","","","0.0371","0.0389","","","","","","0.982","","","","has coordinates,has disorder","288248","2023-12-12","12:55:27",""
"1563359","6.7983","","10.0786","","20.4949","0.0002","90","","94.744","","90","","1399.44","0.014","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","1.54184","","","0.0314","0.0314","","","0.0381","0.0394","","","","","","1.271","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563360","6.8159","","10.0882","","20.5143","","90","","94.74","","90","","1405.74","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0377","0.0377","","","0.034","0.0369","","","","","","0.94","","","","has coordinates,has disorder","288248","2023-12-12","12:55:27",""
"1563361","6.8491","","10.096","0.0002","20.5281","0.0003","90","","94.735","","90","","1414.64","0.03","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0408","0.0408","","","0.0356","0.0378","","","","","","1.111","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563362","6.855","","10.0998","","20.5333","0.0002","90","","94.69","","90","","1416.84","0.014","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0426","0.0426","","","0.0334","0.0357","","","","","","1.052","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563363","6.8717","0.0001","10.105","0.0001","20.5512","0.0002","90","","94.688","0.001","90","","1422.27","0.03","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0441","0.0441","","","0.0414","0.0463","","","","","","0.832","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563364","6.8752","","10.1004","0.0002","20.5391","0.0004","90","","94.709","0.002","90","","1421.47","0.04","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0432","0.0432","","","0.0384","0.0427","","","","","","0.84","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563365","6.9337","0.0008","10.1217","0.0007","20.599","0.002","90","","94.713","0.009","90","","1440.8","0.2","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0418","0.0418","","","0.0267","0.0284","","","","","","0.408","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563366","6.9626","0.0001","10.1312","0.0009","20.609","0.002","90","","94.7","","90","","1448.86","0.19","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.0567","0.0567","","","0.0518","0.0537","","","","","","1.328","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563367","6.8312","0.0004","10.0839","0.0001","20.5232","0.0001","90","","94.635","0.006","90","","1409.12","0.08","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1295","0.1295","","","0.0576","0.0799","","","","","","0.733","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563368","6.7445","0.0003","10.0486","0.0001","20.4539","0.0001","90","","94.589","0.004","90","","1381.77","0.06","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1308","0.1308","","","0.0689","0.0962","","","","","","1.804","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563369","6.6277","0.0004","10.005","0.0001","20.3418","0.0001","90","","94.609","0.005","90","","1344.51","0.08","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1231","0.1231","","","0.0633","0.0715","","","","","","1.27","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563370","6.5155","0.0003","9.9444","0.0001","20.2293","0.0001","90","","94.662","0.004","90","","1306.38","0.06","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1119","0.1119","","","0.0611","0.0723","","","","","","1.373","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563371","6.4387","0.0002","9.9135","0.0001","20.1349","0.0001","90","","94.729","0.003","90","","1280.84","0.04","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1167","0.1167","","","0.0683","0.0853","","","","","","1.565","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563372","6.259","0.0002","9.8519","0.0001","19.8571","0.0001","90","","95.624","0.004","90","","1218.56","0.04","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.1108","0.1108","","","0.0766","0.0935","","","","","","1.588","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1563373","6.2058","0.0003","9.8299","0.0001","19.7739","0.0001","90","","95.781","0.005","90","","1200.12","0.06","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H7 Cl2 N4 O2 -","- C15 H7 Cl2 N4 O2 -","- C60 H28 Cl8 N16 O8 -","4","1","","Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka","Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure","IUCrJ","2021","8","4","","","10.1107/S2052252521005273","","","0.71073","MoKα","","0.103","0.103","","","0.0663","0.079","","","","","","1.623","","","","has coordinates","288248","2023-12-12","12:55:27",""
"1564497","9.9071","0.0004","12.7019","0.0005","14.1556","0.0006","90","","92.824","0.002","90","","1779.16","0.13","20","2","20","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H24 Cl2 Co N4 S2 -","- C10 H24 Cl2 Co N4 S2 -","- C40 H96 Cl8 Co4 N16 S8 -","4","1","","Klahn, Emil Andreasen; Damgaard-Møller, Emil; Krause, Lennard; Kibalin, Iurii; Gukasov, Arsen; Tripathi, Shalini; Swain, Abinash; Shanmugam, Maheswaran; Overgaard, Jacob","Quantifying magnetic anisotropy using X-ray and neutron diffraction","IUCrJ","2021","8","5","","","10.1107/S2052252521008290","","","0.2486","synchrotron","","0.07","0.014","","","","0.031","","","","","","1.021","","","","has coordinates","268341","2021-09-01","02:08:36",""
"1564498","9.798","0.004","12.961","0.008","14.636","0.006","90","","92.363","0.008","90","","1857.1","1.6","20","2","20","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H24 Br2 Co N4 S2 -","- C10 H24 Br2 Co N4 S2 -","- C40 H96 Br8 Co4 N16 S8 -","4","1","","Klahn, Emil Andreasen; Damgaard-Møller, Emil; Krause, Lennard; Kibalin, Iurii; Gukasov, Arsen; Tripathi, Shalini; Swain, Abinash; Shanmugam, Maheswaran; Overgaard, Jacob","Quantifying magnetic anisotropy using X-ray and neutron diffraction","IUCrJ","2021","8","5","","","10.1107/S2052252521008290","","","0.2486","synchrotron","","0.056","0.014","","","","0.029","","","","","","0.993","","","","has coordinates","268341","2021-09-01","02:08:40",""
"1564942","7.21024","0.00018","16.4876","0.0005","11.2792","0.0003","90","","90","","90","","1340.87","0.06","100","0.11","100","0.11","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","0.5","FC5056","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","x-ray","0.71073","MoKα","","0.0759","0.0374","","","0.0554","0.0616","","","","","","0.9394","","","","has coordinates","269978","2021-10-16","02:10:39",""
"1564943","7.2462","0.0011","16.536","0.003","11.255","0.003","90","","90","","90","","1348.6","0.5","293.4","0.5","293.4","0.5","","","247000","","","Pressurized to 0.2 GPa and left to stabilize over 24 hours.","","3","P n m a","-P 2ac 2n","62","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","0.5","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","","0.71073","MoKα","","0.1329","0.0547","","","0.108","0.1352","","","","","","1.0221","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564944","7.15","0.01","16.17","0.03","11.288","0.009","90","","90","","90","","1305","3","295.4","0.6","295.4","0.6","","","520500","","","Pressurized to 0.5 GPa and left to stabilize over 24 hours.","","3","P n m a","-P 2ac 2n","62","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","0.5","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","","0.71073","MoKα","","0.0932","0.0341","","","0.0487","0.0602","","","","","","0.9283","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564945","7.0642","0.0011","16.22","0.002","11.165","0.002","90","","90","","90","","1279.3","0.3","289","10","289","10","","","782500","","","Pressurized to 0.8 GPa and left to stabilize over 24 hours.","","3","P n m a","-P 2ac 2n","62","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","0.5","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","","0.71073","MoKα","","0.135","0.0561","","","0.1229","0.1529","","","","","","1.0348","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564946","7.03","0.0009","16.147","0.002","11.1214","0.0019","90","","90","","90","","1262.4","0.3","293","2","293","2","","","969500","","","Pressurized to 1.0 GPa and left to stabilize over 24 hours.","","3","P n 21 a","P -2ac -2n","33","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","x-ray","0.71073","MoKα","","0.1323","0.0652","","","0.1388","0.1616","","","","","","1.022","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564947","7.0202","0.0015","16.0775","0.0018","11.161","0.0016","90","","90","","90","","1259.7","0.4","295.4","0.9","295.4","0.9","","","1157500","","","Pressurized to 1.2 GPa and left to stabilize over 24 hours.","","3","P n 21 a","P -2ac -2n","33","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","x-ray","0.71073","MoKα","","0.1502","0.0753","","","0.1626","0.1997","","","","","","0.992","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564948","6.9714","0.0016","16.139","0.005","11.072","0.003","90","","90","","90","","1245.7","0.6","294","2","294","2","","","1298000","","","Pressurized to 1.3 GPa and left to stabilize over 24 hours.","","3","P n 21 a","P -2ac -2n","33","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","x-ray","0.71073","MoKα","","0.1909","0.0892","","","0.2154","0.2581","","","","","","1.012","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1564949","6.8697","0.0019","15.96","0.002","11.1099","0.0018","90","","90","","95.074","0.017","1213.3","0.4","295.4","0.4","295.4","0.4","","","2029000","","","Pressurized to 2.0 GPa and left to stabilize over 24 hours.","","3","P 1 1 21/a","-P 2ac","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Tchoń, D.; Makal, A.","Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP","IUCrJ","2021","8","6","","","10.1107/S2052252521009532","","x-ray","0.71073","MoKα","","0.2303","0.0813","","","0.1556","0.1843","","","","","","0.868","","","","has coordinates","269978","2021-10-16","02:10:40",""
"1565826","9.91895","0.00002","9.91895","0.00002","9.91895","0.00002","90","","90","","90","","975.882","0.003","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.56087","AgKα","","0.0224","0.0221","","","0.0595","0.0597","","","","","","1.1","","","","has coordinates","272820","2022-02-06","04:43:17",""
"1565827","9.91895","0.00002","9.91895","0.00002","9.91895","0.00002","90","","90","","90","","975.882","0.003","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.56087","AgKα","","0.019","0.018","","","","0.052","0.022","","","","","1.664","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565828","9.91977","0.00003","9.91977","0.00003","9.91977","0.00003","90","","90","","90","","976.124","0.005","297.2","0.6","297.2","0.6","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.71073","MoKα","","0.0234","0.022","","","0.0577","0.0585","","","","","","1.055","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565829","9.91977","0.00003","9.91977","0.00003","9.91977","0.00003","90","","90","","90","","976.124","0.005","297.2","0.6","297.2","0.6","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.71073","MoKα","","0.02","0.018","","","","0.048","0.019","","","","","1.238","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565830","9.9045","0.00007","9.9045","0.00007","9.9045","0.00007","90","","90","","90","","971.623","0.012","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","","0.434","synchrotron","","0.038","0.0333","","","0.0739","0.0756","","","","","","1.031","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565831","9.9045","0.00007","9.9045","0.00007","9.9045","0.00007","90","","90","","90","","971.623","0.012","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","","0.434","synchrotron","","0.035","0.028","","","","0.052","0.045","","","","","0.966","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565846","13.44","0.0003","14.3933","0.0003","14.8036","0.0003","84.073","0.001","76.728","0.001","62.777","0.001","2478.47","0.09","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C54 H58 Cl3 O11 Rb -","- C54 H58 Cl3 O11 Rb -","- C108 H116 Cl6 O22 Rb2 -","2","1","YC5035","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0688","0.046","","","0.1194","0.1296","","","","","","1.044","","","","has coordinates","271673","2022-01-01","05:07:03",""
"1565847","13.1773","0.0015","20.344","0.002","22.581","0.003","90","","106.172","0.003","90","","5814","1.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C55 H53 Cl9 Cs O10 -","- C55 H53 Cl9 Cs O10 -","- C220 H212 Cl36 Cs4 O40 -","4","1","","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0736","0.0462","","","0.1205","0.1388","","","","","","1.03","","","","has coordinates,has disorder","271673","2022-01-01","05:07:03",""
"1565848","13.166","0.005","31.338","0.012","14.278","0.005","90","","117.28","0.02","90","","5236","3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C53 H55 Cl3 Cs2 O11 -","- C53 H55 Cl3 Cs2 O11 -","- C212 H220 Cl12 Cs8 O44 -","4","1","","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0769","0.0488","","","0.1126","0.1295","","","","","","1.031","","","","has coordinates","271673","2022-01-01","05:07:04",""
"1565849","5.9523","0.0012","6.1001","0.0013","10.647","0.0007","77.308","0.01","82.353","0.01","72.64","0.01","359.02","0.11","295","2","295","2","","","0.71","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","FS5200","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","x-ray","0.71073","MoKα","","","","","","","0.1599","","","","","","0.998","","","","has coordinates","271674","2022-01-01","05:07:37",""
"1565850","5.9523","0.0012","6.1001","0.0013","10.647","0.0007","77.308","0.01","82.353","0.01","72.64","0.01","359.02","0.11","295","2","295","2","","","0.71","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","neutron","0.78","neutron","","","","","","","0.1651","","","","","","0.9999","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565851","5.9523","","6.1001","","10.647","","77.308","","82.353","","72.64","","359.016","","295","2","","","","","","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","","","","","","","","","","0.1756","","","","","","1.06","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565852","5.9523","","6.1001","","10.647","","77.308","","82.353","","72.64","","359.016","","295","2","","","","","","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","","","","","","","","","","0.1585","","","","","","1.17","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565853","16.252","0.0005","23.5373","0.0007","17.2102","0.0004","90","","101.773","0.003","90","","6444.9","0.3","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C73 H100 O6 -","- C73 H100 O6 -","- C292 H400 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.1357","0.0655","","","0.1662","0.207","","","","","","1.042","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565854","9.59","0.0006","18.199","0.007","18.547","0.008","114.31","0.04","91.36","0.02","91.7","0.02","2946","2","99.99","0.1","99.99","0.1","","","","","","","","3","P -1","-P 1","2","","","","- C66 H84 O6 -","- C66 H84 O6 -","- C132 H168 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.2318","0.1556","","","0.3923","0.4401","","","","","","1.19","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565855","13.8727","0.0006","16.0717","0.0006","17.6177","0.0006","77.127","0.003","66.915","0.004","76.404","0.003","3474.5","0.3","99.99","0.1","99.99","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C70 H92 Cl8 O6 -","- C70 H92 Cl8 O6 -","- C140 H184 Cl16 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0851","0.0724","","","0.2037","0.2218","","","","","","1.025","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565856","12.261","0.0007","17.2425","0.0011","17.417","0.0012","118.625","0.007","92.647","0.005","98.062","0.005","3172.8","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C68 H88 Cl4 O6 -","- C68 H88 Cl4 O6 -","- C136 H176 Cl8 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","","1.54184","CuKα","","0.0638","0.0508","","","0.1299","0.1415","","","","","","1.02","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565857","13.5391","0.0008","14.7702","0.0006","19.045","0.001","80.68","0.004","72.393","0.005","78.191","0.004","3532.8","0.3","100","0.12","100","0.12","","","","","","","","3","P -1","-P 1","2","","","","- C84 H102 O6 -","- C84 H102 O6 -","- C168 H204 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0611","0.0464","","","0.124","0.1309","","","","","","0.988","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565858","17.8792","0.001","19.6559","0.0015","18.9669","0.001","90","","96.732","0.005","90","","6619.6","0.7","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C69 H90 Cl6 O6 -","- C69 H90 Cl6 O6 -","- C276 H360 Cl24 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","","0.71073","MoKα","","0.1896","0.1189","","","0.29","0.3347","","","","","","1.057","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565859","17.2109","0.0004","18.2986","0.0004","19.6172","0.0004","90","","94.521","0.002","90","","6158.9","0.2","100.01","0.1","100.01","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C72 H96 O6 -","- C72 H96 O6 -","- C288 H384 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0966","0.0652","","","0.1866","0.1971","","","","","","1.052","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565860","17.1817","0.0006","18.7393","0.0006","19.4157","0.0006","90","","95.843","0.003","90","","6218.9","0.4","100.01","0.11","100.01","0.11","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C73 H92 O6 -","- C73 H92 O6 -","- C292 H368 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0777","0.0651","","","0.1607","0.1671","","","","","","1.234","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565861","17.0366","0.0003","18.4996","0.0003","19.762","0.0003","90","","94.288","0.002","90","","6210.96","0.18","100.01","0.1","100.01","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C69 H90 O8 -","- C69 H90 O8 -","- C276 H360 O32 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.1012","0.0827","","","0.2231","0.2383","","","","","","1.065","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565862","17.1261","0.0004","17.8832","0.0004","19.8489","0.0005","90","","93.914","0.002","90","","6064.9","0.2","100.02","0.1","100.02","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C70 H92 O7 -","- C70 H92 O7 -","- C280 H368 O28 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.106","0.0792","","","0.2215","0.242","","","","","","1.076","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565863","14.1349","0.0008","16.1763","0.0011","17.0355","0.001","83.979","0.005","72.392","0.005","73.292","0.005","3555.3","0.4","100","0.2","100","0.2","","","","","","","","3","P -1","-P 1","2","","","","- C73 H92 O7 -","- C73 H92 O7 -","- C146 H184 O14 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","0.71073","MoKα","","0.2133","0.1429","","","0.3812","0.4373","","","","","","1.356","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565864","7.0651","0.0002","8.7859","0.0002","10.0906","0.0002","90","","90","","90","","626.36","0.03","300","0.1","300","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","LT5042","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.036","0.034","","","0.0893","0.0913","","","","","","1.098","","","","has coordinates","271676","2022-01-01","05:13:58",""
"1565865","7.0604","0.0002","8.78","0.0002","10.0712","0.0002","90","","90","","90","","624.32","0.03","275","0.1","275","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0346","0.033","","","0.0834","0.0848","","","","","","1.056","","","","has coordinates","271676","2022-01-01","05:13:58",""
"1565866","7.0533","0.0002","8.7742","0.0002","10.0552","0.0002","90","","90","","90","","622.29","0.03","250","0.1","250","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0338","0.0325","","","0.0849","0.086","","","","","","1.084","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565867","7.0476","0.0002","8.7682","0.0002","10.0363","0.0002","90","","90","","90","","620.19","0.03","225","0.1","225","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.033","0.032","","","0.0838","0.0846","","","","","","1.115","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565868","7.0422","0.0002","8.7617","0.0002","10.0158","0.0002","90","","90","","90","","617.99","0.03","200","0.1","200","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0314","0.0304","","","0.0789","0.0797","","","","","","1.072","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565869","7.0473","0.0002","8.7636","0.0002","10.0299","0.0002","90","","90","","90","","619.44","0.03","190","0.1","190","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0354","0.0344","","","0.0903","0.0911","","","","","","1.086","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565870","7.0342","0.0001","8.7569","0.0002","10.0049","0.0002","90","","90","","90","","616.28","0.02","175","0.1","175","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0309","0.0302","","","0.0767","0.0772","","","","","","1.056","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565871","7.0336","0.0002","8.7575","0.0002","10.0065","0.0002","90","","90","","90","","616.37","0.03","160","0.1","160","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0313","0.0308","","","0.079","0.0797","","","","","","1.067","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565872","7.0291","0.0001","8.7539","0.0001","9.9932","0.0002","90","","90","","90","","614.902","0.017","150","0.1","150","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0309","0.0305","","","0.078","0.0783","","","","","","1.066","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565873","7.0245","0.0001","8.7517","0.0001","9.9817","0.0002","90","","90","","90","","613.638","0.017","130","0.1","130","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0295","0.0292","","","0.0741","0.0743","","","","","","1.074","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565874","7.0753","0.0007","8.7825","0.0007","10.099","0.01","90","","90","","90","","627.5","0.6","296","","296","","","","100","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.062","0.0318","","","0.0518","0.061","","","","","","1.038","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565875","6.934","0.0005","8.7568","0.0006","10.029","0.007","90","","90","","90","","609","0.4","296","2","296","","","","120000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0572","0.0297","","","0.0516","0.0586","","","","","","1.034","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565876","10.697","0.004","6.2545","0.0007","8.8012","0.001","90","","90","","90","","588.8","0.2","296","2","296","","","","240000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0495","0.0249","","","0.0378","0.0431","","","","","","1.081","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565877","10.654","0.003","6.1954","0.0006","8.7823","0.0008","90","","90","","90","","579.68","0.18","296","2","296","","","","490000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0567","0.0292","","","0.0565","0.0659","","","","","","1.135","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565878","7.0542","0.0004","8.7774","0.0014","10.1041","0.0005","90","","90","","90","","625.62","0.11","296","2","296","","","","90000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0636","0.0359","","","0.0735","0.0835","","","","","","1.058","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565879","7.0733","0.0006","8.7965","0.0006","10.042","0.008","90","","90","","90","","624.8","0.5","296","2","296","","","","100000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0613","0.0339","","","0.0493","0.0555","","","","","","1.11","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565880","6.9987","0.0003","8.774","0.0015","10.0863","0.0009","90","","90","","90","","619.37","0.12","296","2","296","","","","170000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0585","0.0371","","","0.0812","0.0904","","","","","","1.087","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565881","7.005","0.002","8.7554","0.0018","10.086","0.002","90","","90","","90","","618.6","0.2","296","2","296","","","","180000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.2367","0.143","","","0.3439","0.4295","","","","","","1.156","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565882","7.0156","0.0018","8.7539","0.0008","10.0529","0.0013","90","","90","","90","","617.39","0.19","296","2","296","","","","200000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.1692","0.0617","","","0.0957","0.1228","","","","","","1.002","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565883","6.9235","0.0013","8.7578","0.0005","10.0265","0.0011","90","","90","","90","","607.95","0.14","296","2","296","","","","300000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0665","0.0425","","","0.0741","0.0811","","","","","","1.078","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565884","10.668","0.002","6.2042","0.0007","8.78","0.004","90","","90","","90","","581.1","0.3","296","2","296","2","","","540000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0693","0.0382","","","0.0817","0.094","","","","","","1.082","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565885","7.878","0.012","13.2446","0.0015","5.7134","0.0011","90","","101.14","0.06","90","","584.9","0.9","296","2","296","","","","170000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0768","0.0349","","","0.0713","0.0844","","","","","","1.129","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565886","7.885","0.006","13.2116","0.0006","5.6949","0.0003","90","","101.2","0.02","90","","582","0.4","296","2","296","","","","200000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0288","0.0207","","","0.0477","0.0509","","","","","","1.1","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565887","7.864","0.004","13.1668","0.0006","5.6843","0.0004","90","","101.159","0.016","90","","577.4","0.3","296","2","296","","","","250000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","","0.71073","MoKα","","0.0777","0.034","","","0.057","0.0665","","","","","","1.158","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565888","7.824","0.008","13.1476","0.0008","5.6603","0.0006","90","","101.05","0.04","90","","571.5","0.6","296","2","296","","","","330000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0996","0.0598","","","0.1455","0.1766","","","","","","1.077","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565889","7.824","0.004","13.0789","0.0006","5.629","0.0004","90","","100.793","0.019","90","","565.8","0.3","296","2","296","","","","400000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.076","0.0619","","","0.1476","0.1578","","","","","","1.08","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565890","7.836","0.002","12.9703","0.0012","5.5885","0.0005","90","","100.542","0.016","90","","558.4","0.16","296","2","296","","","","480000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0932","0.0544","","","0.0953","0.1117","","","","","","1.043","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565891","7.808","0.006","12.9522","0.0008","5.5722","0.0004","90","","100.54","0.02","90","","554","0.4","296","2","296","","","","550000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0337","0.0222","","","0.0441","0.048","","","","","","1.098","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565892","7.756","0.005","12.7163","0.0005","5.468","0.0003","90","","100.006","0.018","90","","531.1","0.3","296","2","296","","","","800000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0607","0.0538","","","0.128","0.1326","","","","","","1.13","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565934","6.8611","0.0006","7.6716","0.0006","7.6014","0.0007","90","","117.787","0.012","90","","353.97","0.07","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0266","0.023","","","0.0547","0.0577","","","","","","1.112","","","","has coordinates","273468","2022-03-06","04:38:15",""
"1565935","6.856","0.0009","7.6675","0.0008","7.6008","0.001","90","","117.821","0.017","90","","353.38","0.09","30","2","30","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0588","0.0505","","","0.1202","0.1267","","","","","","1.051","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565936","6.8648","0.001","7.6684","0.001","7.6055","0.001","90","","117.792","0.01","90","","354.18","0.09","113","2","113","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0156","0.0148","","","0.0423","0.0426","","","","","","1.206","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565937","6.8717","0.001","7.6629","0.001","7.6098","0.001","90","","117.833","0.01","90","","354.35","0.09","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.016","0.0151","","","0.0435","0.0438","","","","","","1.232","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565938","6.8815","0.001","7.6534","0.001","7.6172","0.001","90","","117.884","0.01","90","","354.6","0.09","193","2","193","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0167","0.0156","","","0.0444","0.0448","","","","","","1.202","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565939","6.8937","0.001","7.6466","0.001","7.6275","0.001","90","","117.943","0.01","90","","355.2","0.09","233","2","233","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0163","0.0151","","","0.044","0.0445","","","","","","1.2","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565940","6.907","0.001","7.6356","0.001","7.6373","0.001","90","","118.021","0.01","90","","355.57","0.09","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0157","","","0.0454","0.0457","","","","","","1.211","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565941","6.9227","0.001","7.6212","0.001","7.6488","0.001","90","","118.112","0.01","90","","355.94","0.09","313","2","313","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0185","0.0172","","","0.048","0.0484","","","","","","1.18","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565942","7.0304","0.0008","7.5789","0.0006","7.7374","0.0008","90","","118.314","0.014","90","","362.95","0.08","45","2","45","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0177","0.0172","","","0.042","0.0424","","","","","","1.121","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565943","7.032","0.0008","7.5783","0.0006","7.7396","0.0008","90","","118.328","0.014","90","","363.06","0.08","60","2","60","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0188","0.0177","","","0.0424","0.0436","","","","","","1.094","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565944","7.0337","0.0009","7.5789","0.0007","7.7406","0.0009","90","","118.325","0.016","90","","363.23","0.09","75","2","75","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.02","0.0187","","","0.0501","0.0516","","","","","","1.12","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565945","7.0404","0.001","7.5756","0.001","7.745","0.001","90","","118.368","0.01","90","","363.48","0.09","113","2","113","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0129","0.0127","","","0.0321","0.0322","","","","","","1.193","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565946","7.0482","0.001","7.5706","0.001","7.7498","0.001","90","","118.404","0.01","90","","363.74","0.09","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.013","0.0128","","","0.0331","0.0332","","","","","","1.182","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565947","7.058","0.001","7.5663","0.001","7.7576","0.001","90","","118.454","0.01","90","","364.23","0.09","193","2","193","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0131","0.0128","","","0.0337","0.0338","","","","","","1.168","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565948","7.0696","0.001","7.562","0.001","7.7669","0.001","90","","118.515","0.01","90","","364.85","0.09","233","2","233","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0134","0.0132","","","0.0352","0.0353","","","","","","1.146","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565949","7.0802","0.001","7.5565","0.001","7.7755","0.001","90","","118.579","0.01","90","","365.31","0.09","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.014","0.0137","","","0.0358","0.036","","","","","","1.101","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565950","7.0923","0.001","7.5523","0.001","7.7848","0.001","90","","118.648","0.01","90","","365.93","0.09","313","2","313","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.015","0.0146","","","0.0377","0.0379","","","","","","1.128","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565951","6.9143","0.001","7.629","0.0008","7.5815","0.001","90","","118.191","0.016","90","","352.48","0.09","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0331","0.0269","","","0.0593","0.065","","","","","","1.146","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565952","6.9142","0.001","7.6267","0.0008","7.581","0.001","90","","118.179","0.016","90","","352.38","0.09","30","2","30","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0337","0.0285","","","0.0584","0.0617","","","","","","1.113","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565953","6.9295","0.001","7.6205","0.001","7.5982","0.001","90","","118.381","0.01","90","","353.01","0.09","113","2","113","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0118","0.0116","","","0.0284","0.0284","","","","","","1.147","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565954","6.9354","0.001","7.6179","0.001","7.6043","0.001","90","","118.397","0.01","90","","353.42","0.09","153","2","153","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.012","0.0118","","","0.0294","0.0295","","","","","","1.139","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565955","6.9432","0.001","7.6126","0.001","7.6107","0.001","90","","118.441","0.01","90","","353.72","0.09","193","2","193","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0119","0.0117","","","0.0298","0.0299","","","","","","1.135","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565956","6.9526","0.001","7.6051","0.001","7.6184","0.001","90","","118.497","0.01","90","","354.02","0.09","233","2","233","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0123","0.0122","","","0.0318","0.0319","","","","","","1.161","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565957","6.9641","0.001","7.599","0.001","7.6275","0.001","90","","118.553","0.01","90","","354.56","0.09","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0124","0.0121","","","0.0317","0.0319","","","","","","1.16","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565958","6.9765","0.001","7.5904","0.001","7.6373","0.001","90","","118.616","0.01","90","","355.03","0.09","313","2","313","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0124","0.0122","","","0.033","0.033","","","","","","1.207","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565959","6.7979","0.0011","7.6403","0.0009","7.4489","0.0012","90","","117.51","0.02","90","","343.14","0.11","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.028","0.026","","","0.0641","0.0661","","","","","","1.107","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565960","6.7999","0.0008","7.6222","0.0006","7.4405","0.0009","90","","117.579","0.015","90","","341.82","0.08","45","2","45","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0212","0.0199","","","0.0501","0.0513","","","","","","1.106","","","","has coordinates","273468","2022-03-06","04:38:20",""
"1565961","6.8026","0.0009","7.6191","0.0007","7.445","0.001","90","","117.611","0.017","90","","341.93","0.09","75","2","75","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0227","0.0209","","","0.0509","0.052","","","","","","1.12","","","","has coordinates","273468","2022-03-06","04:38:24",""
"1565962","6.8037","0.001","7.6178","0.001","7.4371","0.001","90","","117.58","0.01","90","","341.66","0.09","113","2","113","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0161","","","0.0419","0.0422","","","","","","1.123","","","","has coordinates","273468","2022-03-06","04:38:24",""
"1565963","6.8069","0.001","7.6152","0.001","7.4398","0.001","90","","117.597","0.01","90","","341.77","0.09","153","2","153","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0161","0.0155","","","0.0409","0.0413","","","","","","1.11","","","","has coordinates","273468","2022-03-06","04:38:27",""
"1565964","6.8115","0.001","7.6122","0.001","7.4444","0.001","90","","117.629","0.01","90","","341.98","0.09","193","2","193","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0167","0.016","","","0.0416","0.042","","","","","","1.118","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565965","6.8176","0.001","7.6098","0.001","7.4513","0.001","90","","117.676","0.01","90","","342.35","0.09","233","2","233","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0172","0.0163","","","0.0433","0.0437","","","","","","1.128","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565966","6.8252","0.001","7.607","0.001","7.4587","0.001","90","","117.724","0.01","90","","342.79","0.09","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0162","0.0154","","","0.0408","0.0411","","","","","","1.127","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565967","6.8332","0.001","7.6026","0.001","7.4669","0.001","90","","117.776","0.01","90","","343.21","0.09","313","2","313","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0159","","","0.0416","0.0419","","","","","","1.133","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1566428","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","2","23","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0287","0.0283","","","0.0633","0.0633","","","","","","2.281","","","","has coordinates","273207","2022-03-02","03:20:35",""
"1566429","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0304","0.0285","","","0.0635","0.0637","","","","","","2.25","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566430","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0189","","","0.0315","0.0317","","","","","","1.128","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566431","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0203","0.0184","","","0.0304","0.0306","","","","","","1.0897","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566432","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.0191","","","0.0321","0.0324","","","","","","1.1517","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566433","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0187","","","0.031","0.0312","","","","","","1.1103","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566434","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0203","0.0185","","","0.0303","0.0306","","","","","","1.088","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566435","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0187","0.0183","","","0.03","0.0301","","","","","","1.093","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566436","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0205","0.0187","","","0.0308","0.031","","","","","","1.105","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566437","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.0318","0.032","","","","","","1.141","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566438","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0189","","","0.0313","0.0316","","","","","","1.124","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566439","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0213","0.0194","","","0.0329","0.0331","","","","","","1.179","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566440","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0208","0.0189","","","0.0314","0.0317","","","","","","1.128","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566441","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0205","0.0187","","","0.0309","0.0311","","","","","","1.109","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566442","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0188","","","0.0312","0.0314","","","","","","1.117","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566443","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0187","","","0.031","0.0312","","","","","","1.112","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566444","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0202","0.0183","","","0.0301","0.0303","","","","","","1.078","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566445","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0188","","","0.0312","0.0314","","","","","","1.118","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566446","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.032","0.0322","","","","","","1.147","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566447","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0188","","","0.0312","0.0314","","","","","","1.117","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566448","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.0318","0.032","","","","","","1.14","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566449","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.0191","","","0.0319","0.0322","","","","","","1.145","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566450","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0397","0.0406","","","","","","1.4968","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566451","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0398","0.0407","","","","","","1.5005","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566452","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.04","0.0409","","","","","","1.508","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566453","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0396","0.0405","","","","","","1.4948","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566454","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0341","","","0.0394","0.0403","","","","","","1.487","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566456","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0398","0.0407","","","","","","1.502","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566457","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0484","0.0344","","","0.0399","0.0408","","","","","","1.505","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566458","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566459","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0486","0.0346","","","0.0402","0.0411","","","","","","1.516","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566460","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566461","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0482","0.0343","","","0.0397","0.0406","","","","","","1.496","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566462","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0482","0.0343","","","0.0396","0.0405","","","","","","1.494","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566463","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0397","0.0406","","","","","","1.497","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566464","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0341","","","0.0395","0.0404","","","","","","1.49","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566465","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566466","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0485","0.0346","","","0.0403","0.0412","","","","","","1.52","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566467","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0169","0.0151","","","0.0304","0.0305","","","","","","2.6817","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566468","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.029","0.0291","","","","","","2.5592","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566469","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0171","0.0153","","","0.0311","0.0311","","","","","","2.7402","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566470","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.0295","0.0296","","","","","","2.5998","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566471","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.0284","0.0285","","","","","","2.504","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566472","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0147","0.0147","","","0.0284","0.0284","","","","","","2.6","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566473","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0171","0.0153","","","0.0302","0.0303","","","","","","2.662","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566474","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0178","0.016","","","0.0318","0.0319","","","","","","2.807","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566475","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0172","0.0154","","","0.0302","0.0303","","","","","","2.667","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566476","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0181","0.0163","","","0.0325","0.0326","","","","","","2.868","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566477","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0173","0.0155","","","0.0305","0.0305","","","","","","2.687","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566478","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0169","0.0151","","","0.0293","0.0294","","","","","","2.585","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566479","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0172","0.0153","","","0.0299","0.03","","","","","","2.638","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566480","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.017","0.0152","","","0.0295","0.0296","","","","","","2.603","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566481","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0164","0.0145","","","0.0277","0.0278","","","","","","2.448","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566482","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0173","0.0155","","","0.0306","0.0307","","","","","","2.699","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566483","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0181","0.0163","","","0.033","0.0331","","","","","","2.914","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566484","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0157","0.0126","","","0.0211","0.0218","","","","","","0.6903","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566485","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0154","0.0123","","","0.0205","0.0212","","","","","","0.6735","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566486","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0127","","","0.0215","0.0222","","","","","","0.7026","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566487","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0155","0.0123","","","0.0207","0.0214","","","","","","0.6794","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566488","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0156","0.0124","","","0.0207","0.0214","","","","","","0.68","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566489","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0164","0.0133","","","0.0222","0.0228","","","","","","0.726","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566490","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0126","","","0.0213","0.022","","","","","","0.697","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566491","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0161","0.0129","","","0.0217","0.0224","","","","","","0.709","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566492","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0128","","","0.0215","0.0222","","","","","","0.704","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566493","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0166","0.0135","","","0.0229","0.0235","","","","","","0.747","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566494","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.016","0.0129","","","0.0216","0.0223","","","","","","0.708","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566495","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0157","0.0126","","","0.0211","0.0218","","","","","","0.692","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566496","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0127","","","0.0214","0.0221","","","","","","0.701","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566497","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0126","","","0.0212","0.0219","","","","","","0.694","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566498","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0154","0.0122","","","0.0205","0.0212","","","","","","0.672","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566499","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0127","","","0.0213","0.022","","","","","","0.698","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566500","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0162","0.013","","","0.0219","0.0226","","","","","","0.715","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566501","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.026","0.0151","","","0.0216","0.0216","","","","","","2.3133","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566502","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0248","0.0138","","","0.018","0.018","","","","","","1.9273","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566503","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0262","0.0152","","","0.0221","0.0221","","","","","","2.3617","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566504","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.026","0.015","","","0.0212","0.0212","","","","","","2.2661","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566505","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0214","0.0105","","","0.0133","0.0133","","","","","","1.4453","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566506","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0283","0.0138","","","0.0174","0.0174","","","","","","1.882","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566507","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0256","0.0112","","","0.014","0.014","","","","","","1.516","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566508","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0249","0.0105","","","0.0132","0.0133","","","","","","1.438","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566509","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0218","0.0109","","","0.014","0.014","","","","","","1.5201","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566510","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0141","","","0.0179","0.0179","","","","","","1.937","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566511","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.029","0.0145","","","0.0188","0.0188","","","","","","2.032","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566512","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0142","","","0.0181","0.0182","","","","","","1.952","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566513","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0294","0.0149","","","0.0195","0.0196","","","","","","2.099","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566514","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0288","0.0142","","","0.0183","0.0183","","","","","","1.975","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566515","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0285","0.014","","","0.0178","0.0178","","","","","","1.915","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566516","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0286","0.014","","","0.018","0.018","","","","","","1.929","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566517","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0286","0.014","","","0.0179","0.0179","","","","","","1.924","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566518","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0284","0.0138","","","0.0176","0.0176","","","","","","1.886","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566519","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0142","","","0.0181","0.0181","","","","","","1.957","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566520","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0292","0.0146","","","0.0196","0.0196","","","","","","2.125","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566581","33.3132","0.0005","14.4948","0.0002","31.7714","0.0005","90","","102.245","0.002","90","","14992.4","0.4","100","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C68.39 H67.65 Cl6 N12 O4 Zn3 -","- C68.3618 H66.5897 Cl6 N12 O4 Zn3 -","- C546.894 H532.718 Cl48 N96 O32 Zn24 -","8","1","LT5046","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1001","0.086","","","0.2275","0.2347","","","","","","1.088","","","","has coordinates,has disorder","273583","2022-03-10","03:10:39",""
"1566582","33.306","0.0013","14.488","0.0004","31.8026","0.0011","90","","102.247","0.004","90","","14996.7","0.9","100.01","0.1","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C68.62 H68.92 Cl6 N12 O4 Zn3 -","- C68.774 H69.234 Cl6 N12 O4 Zn3 -","- C550.192 H553.872 Cl48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","CuKβ","","0.1257","0.0738","","","0.1901","0.254","","","","","","1.049","","","","has coordinates,has disorder","273583","2022-03-10","03:10:43",""
"1566583","34.4866","0.0013","14.9746","0.0006","31.0009","0.0012","90","","101.933","0.004","90","","15663.6","1.1","100","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54.5 H43 I6 N12 O4 Zn3 -","- C54.5 H43 I6 N12 O4 Zn3 -","- C436 H344 I48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1393","0.1227","","","0.3415","0.3555","","","","","","1.066","","","","has coordinates,has disorder","273583","2022-03-10","03:10:45",""
"1566584","34.4862","0.0008","15.0052","0.0004","31.125","0.0007","90","","101.958","0.002","90","","15756.8","0.7","100.01","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C55 H42 I6 N12 O4 Zn3 -","- C54.9998 H41.9996 I6 N12 O4 Zn3 -","- C439.998 H335.997 I48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","CuKβ","","0.1783","0.1233","","","0.3944","0.4217","","","","","","1.165","","","","has coordinates,has disorder","273583","2022-03-10","03:10:48",""
"1566585","34.5713","0.0005","15.1587","0.0003","29.5198","0.0005","90","","100.649","0.0014","90","","15203.6","0.5","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C63 H78 I6 N12 Zn3 -","- C63 H78 I6 N12 Zn3 -","- C504 H624 I48 N96 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1024","0.0942","","","0.2452","0.2507","","","","","","1.09","","","","has coordinates,has disorder","273583","2022-03-10","03:10:49",""
"1566586","34.595","0.0006","15.1725","0.0003","29.535","0.0004","90","","100.647","0.0015","90","","15235.8","0.5","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C64.69 H81.39 I6 N12 Zn3 -","- C64.692 H81.384 I6 N12 Zn3 -","- C517.536 H651.072 I48 N96 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","","","0.1111","0.0869","","","0.1699","0.1796","","","","","","1.167","","","","has coordinates,has disorder","273583","2022-03-10","03:10:49",""
"1566971","13.6961","0.0012","3.76836","0.00013","28.7891","0.0032","90","","105.163","0.012","90","","1434.1","0.2","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone Model A from Rietveld refinement Attention! This is a wrong structural model, which fits well to the powder data, fits well to the pair-distribution function, behaves well in lattice-energy minimisations, and agrees with solid-state NMR data. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C80 H40 F8 N8 O8 -","4","1","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.00951","","","","","","","","4.045","","","","","","","has coordinates","287932","2023-12-01","13:54:32",""
"1566972","14.2172","0.0015","3.76778","0.00016","13.7038","0.0013","90","","102.504","0.012","90","","716.66","0.11","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone from Rietveld refinement Remark: This is the correct structural model. The model which fits well to the powder data, fits well to the pair-distribution function, has the lowest energy in lattice-energy minimisations, and agrees with solid-state NMR data. Three wrong structural models are deposited in the CSD as well. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01504","","","","","","","","5.275","","","","","","","has coordinates","287932","2023-12-01","13:54:42",""
"1566973","3.8854","0.00045","7.0333","0.001","14.1014","0.0029","102.713","0.016","86.084","0.014","105.939","0.016","361.44","0.11","300","","300","","","","","","","","","5","P -1","-P 1","2","4,11-Difluoro-quinacridone Model C from Rietveld refinement Attention! This is a wrong structural model, which fits quite well to the powder data, fits well to the pair-distribution function, and agrees with solid-state NMR data, but has an unfavourable lattice energy. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","1","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01941","","","","","","","","7.768","","","","","","","has coordinates","287932","2023-12-01","13:54:57",""
"1566974","14.3352","0.0024","3.77265","0.00033","27.374","0.0041","90","","103.686","0.023","90","","1438.4","0.4","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone Model D from Rietveld refinement Attention! This is a wrong structural model, which fits quite well to the powder data, fits well to the pair-distribution function, but does not agree with solid-state NMR data, and has an unfavourable lattice energy. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model D","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C80 H40 F8 N8 O8 -","4","1","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01734","","","","","","","","6.786","","","","","","","has coordinates","287932","2023-12-01","13:55:02",""
"1566975","14.166","0.017","3.758","0.003","13.762","0.014","90","","103.09","0.15","90","","713.6","1.3","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone (Structural model B) Structure refined by fit to the pair-distribution function","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","x-ray","0.1631","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","287932","2023-12-01","13:55:12",""
"1567020","7.2378","0.0004","7.7475","0.0004","17.8746","0.0012","83.578","0.005","83.241","0.005","67.104","0.005","914.53","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H11 Br1.5 N5 -","- C18 H11 Br1.5 N5 -","- C36 H22 Br3 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0723","0.0659","","","","0.215","","","","","","1.055","","","","has coordinates","275679","2022-05-28","02:04:37",""
"1567021","13.2712","0.0006","12.5807","0.0005","7.7388","0.0005","90","","90.466","0.004","90","","1292.03","0.11","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H10 N9 -","- C31 H10 N9 -","- C62 H20 N18 -","2","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1794","0.136","","","","0.3914","","","","","","1.064","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567022","13.3766","0.0002","12.8023","0.0002","7.7861","0.0001","90","","90.396","0.001","90","","1333.35","0.03","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H10 N9 -","- C31 H10 N9 -","- C62 H20 N18 -","2","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.086","0.0801","","","","0.2436","","","","","","1.063","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567023","7.168","0.0004","7.6291","0.0004","13.6797","0.0008","78.422","0.005","83.441","0.005","69.68","0.005","686.44","0.07","293","2","293","2","","","","","","","","4","P 1","P 1","1","","","","- C30 H15 I N9 -","- C30 H15 I N9 -","- C30 H15 I N9 -","1","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0424","0.0421","","","","0.1145","","","","","","1.032","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567024","8.0361","0.0003","13.0398","0.0003","14.2071","0.0004","92.624","0.002","98.576","0.002","104.767","0.003","1418","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H16 Br2 N9 -","- C31 H16 Br2 N9 -","- C62 H32 Br4 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0456","0.0416","","","","0.1124","","","","","","0.778","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567025","13.0864","0.0002","25.3377","0.0004","7.8403","0.0001","90","","92.651","0.001","90","","2596.9","0.07","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H17 N9 -","- C31 H17 N9 -","- C124 H68 N36 -","4","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0533","0.0468","","","","0.1416","","","","","","0.929","","","","has coordinates,has disorder","275679","2022-05-28","02:04:38",""
"1567026","7.8212","0.0005","9.7542","0.0007","13.2653","0.0007","78.103","0.005","75.829","0.005","82.246","0.005","956.32","0.11","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C48 H26 N14 -","- C48 H26 N14 -","- C48 H26 N14 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0765","0.0686","","","","0.2069","","","","","","0.928","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567027","7.5693","0.0003","13.03","0.0003","18.5239","0.0005","105.159","0.002","90.971","0.003","98.382","0.003","1741.66","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H22 Br2 I N10 -","- C36 H22 Br2 I N10 -","- C72 H44 Br4 I2 N20 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0414","0.0381","","","","0.1125","","","","","","0.898","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567028","6.6911","0.0002","7.8201","0.0003","27.6491","0.0006","97.673","0.002","90.168","0.002","108.973","0.003","1354.23","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H14 Br2 N9 -","- C30 H14 Br2 N9 -","- C60 H28 Br4 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0472","0.0434","","","","0.1177","","","","","","1.042","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567029","7.7274","0.0004","13.1422","0.0006","13.3145","0.0006","99.902","0.004","106.251","0.005","97.225","0.004","1256.99","0.11","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H16 N9 -","- C30 H16 N9 -","- C60 H32 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0925","0.0815","","","","0.238","","","","","","1.699","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567030","7.2867","0.0005","7.7545","0.0004","13.1305","0.0007","92.616","0.005","103.414","0.005","113.979","0.006","651.19","0.08","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C29 H8 N9 -","- C29 H8 N9 -","- C29 H8 N9 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1347","0.1198","","","","0.3926","","","","","","1.558","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567031","7.1249","0.0013","7.6572","0.0013","14.4249","0.001","89.017","0.01","83.589","0.012","68.34","0.017","726.6","0.2","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H16 N10 -","- C36 H16 N10 -","- C36 H16 N10 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1394","0.1281","","","","0.3816","","","","","","1.481","","","","has coordinates,has disorder","275679","2022-05-28","02:04:39",""
"1567032","7.2179","0.001","7.6887","0.0014","14.5445","0.0013","89.176","0.01","82.57","0.009","69.284","0.014","748.2","0.2","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H16 N10 -","- C36 H16 N10 -","- C36 H16 N10 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1164","0.1078","","","","0.3477","","","","","","1.4","","","","has coordinates,has disorder","275679","2022-05-28","02:04:39",""
"1567033","7.0634","0.0004","7.8154","0.0005","13.468","0.0008","73.628","0.005","89.55","0.005","67.258","0.006","653.56","0.08","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C15 H9 N5 -","- C15 H9 N5 -","- C30 H18 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0663","0.0592","","","","0.1813","","","","","","0.996","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567034","7.1924","0.0003","7.8489","0.0005","13.617","0.0009","106.174","0.006","90.739","0.004","112.525","0.005","675.74","0.08","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C15 H9 N5 -","- C15 H9 N5 -","- C30 H18 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0647","0.0589","","","","0.193","","","","","","1.018","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567035","9.1474","0.0002","11.3666","0.0005","15.9321","0.0006","106.234","0.004","91.277","0.003","99.804","0.003","1562.98","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H20 N9 O -","- C37 H20 N9 O -","- C74 H40 N18 O2 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0529","0.0458","","","","0.1796","","","","","","0.712","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567036","7.5381","0.0005","8.013","0.0007","13.3368","0.0012","103.618","0.008","90.811","0.006","115.727","0.008","699.07","0.12","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C16 H8 N5 -","- C16 H8 N5 -","- C32 H16 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0817","0.0725","","","","0.2367","","","","","","1.066","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567037","7.0735","0.0005","7.8171","0.0004","13.8419","0.0004","74.353","0.004","88.928","0.004","67.934","0.006","680.1","0.07","298","2","298","2","","","","","","","","4","P 1","P 1","1","","","","- C30 H15 I N9 -","- C30 H15 I N9 -","- C30 H15 I N9 -","1","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0629","0.0625","","","","0.146","","","","","","1.099","","","","has coordinates","275679","2022-05-28","02:04:40",""
"1567090","21.57","0.003","21.57","0.003","6.7","0.0013","90","","90","","90","","3117.3","0.9","293","2","293","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C12 H6 Ga O5 -","- C12 H6 Ga O5 -","- C96 H48 Ga8 O40 -","8","0.5","","Samperisi, Laura; Zou, Xiaodong; Huang, Zhehao","How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks","IUCrJ","2022","9","4","","","10.1107/S2052252522005632","","","0.0251","","","0.2065","0.188","","","0.4609","0.4714","","","","","","1.71","","","","has coordinates","275938","2022-06-09","02:12:41",""
"1567116","12.9189","0.0001","12.9189","0.0001","29.4056","0.0001","90","","90","","90","","4907.74","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H26 N2 O9 S -","- C25.5 H26 N2 O9 S -","- C204 H208 N16 O72 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0482","0.0479","","0.1358","0.1354","0.1298","","","","","","0.9986","","","","has coordinates,has disorder","276036","2022-06-15","02:04:05",""
"1567117","12.917","0.0001","12.917","0.0001","29.3859","0.0002","90","","90","","90","","4903","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C51 H53 N4 O18 S2 -","- C51 H53 N4 O18 S2 -","- C204 H212 N16 O72 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0401","0.0389","","0.1022","0.1011","0.1022","","","","","","1.0044","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567118","12.9076","0.0001","12.9076","0.0001","29.467","0.0002","90","","90","","90","","4909.38","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H25.5 N2 O8.5 S -","- C25.5 H25.5 N2 O8.5 S -","- C204 H204 N16 O68 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0513","0.0504","","0.1456","0.1444","0.1456","","","","","","1.0266","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567119","12.8885","0.0001","12.8885","0.0001","29.5227","0.0001","90","","90","","90","","4904.12","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H28 N2 O7.5 S -","- C25.5 H28 N2 O7.5 S -","- C204 H224 N16 O60 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0332","0.0323","","0.0459","0.0453","0.0459","","","","","","1.1032","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567120","12.8625","0.0001","12.8625","0.0001","29.5499","0.0001","90","","90","","90","","4888.85","0.06","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C25 H26.5 Br0.5 N2 O7 S -","- C25 H26.5 Br0.5 N2 O7 S -","- C200 H212 Br4 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0747","0.0735","","0.2147","0.2128","0.2147","","","","","","0.9938","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567121","12.8788","0.0001","12.8788","0.0001","29.3261","0.0001","90","","90","","90","","4864.13","0.06","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C33.33 H35.33 Cl0.67 N2.67 O9.33 S1.33 -","- C33.3333 H35.3333 Cl0.666667 N2.66667 O9.33333 S1.33333 -","- C200 H212 Cl4 N16 O56 S8 -","6","0.75","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.033","0.0324","","0.0895","0.0889","0.0895","","","","","","0.9885","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567122","12.8425","0.0001","12.8425","0.0001","29.4534","0.0002","90","","90","","90","","4857.74","0.06","119.97","0.1","119.97","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C50 H48 F6 N4 O14 S2 -","- C50 H48 F6 N4 O14 S2 -","- C200 H192 F24 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","x-ray","1.54184","CuKα","","0.0228","0.0226","","","0.0716","0.0718","","","","1.67","1.67","1.66","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567123","12.9104","0.0001","12.9104","0.0001","29.4495","0.0001","90","","90","","90","","4908.6","0.06","95","","95","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C50 H53 I N4 O14 S2 -","- C50 H53 I N4 O14 S2 -","- C200 H212 I4 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0358","0.0356","","0.0794","0.0792","0.0794","","","","","","0.9968","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567124","13.2792","0.0001","13.2792","0.0001","28.2737","0.0001","90","","90","","90","","4985.7","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C53 H60 N4 O14 S2 -","- C53 H60 N4 O14 S2 -","- C212 H240 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0224","0.0223","","0.0603","0.0601","0.0603","","","","","","0.8635","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567125","12.9696","0.0001","12.9696","0.0001","29.2499","0.0001","90","","90","","90","","4920.14","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C26 H29 N2 O7 S -","- C26 H29 N2 O7 S -","- C208 H232 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0361","0.036","","0.0909","0.0908","0.0909","","","","","","1.1151","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567126","12.8876","0.0001","12.8876","0.0001","29.4547","0.0002","90","","90","","90","","4892.14","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C50 H52 N6 O15 S2 -","- C50 H52 N6 O15 S2 -","- C200 H208 N24 O60 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0393","0.0389","","0.106","0.1056","0.106","","","","","","1.0243","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567127","12.9268","0.0001","12.9268","0.0001","29.3204","0.0002","90","","90","","90","","4899.5","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C50 H53 N5 O16 S2 -","- C50 H53 N5 O16 S2 -","- C200 H212 N20 O64 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.54184","CuKα","","0.0374","0.0362","","0.0932","0.0922","0.0932","","","","","","0.9999","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567128","13.185","0.0001","13.185","0.0001","28.593","0.0001","90","","90","","90","","4970.73","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C26 H30.5 N2 O7 S -","- C26 H30.5 N2 O7 S -","- C208 H244 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0277","0.0274","","0.0598","0.0595","0.0598","","","","","","0.93","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567129","12.9133","0.0001","12.9133","0.0001","29.3418","0.0001","90","","90","","90","","4892.84","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C51 H53 N4 O17 S2 -","- C51 H53 N4 O17 S2 -","- C204 H212 N16 O68 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0302","0.0301","","0.0755","0.0754","0.0755","","","","","","1.0911","","","","has coordinates","276036","2022-06-15","02:04:07",""
"1567130","12.9492","0.0001","12.9492","0.0001","29.6806","0.0003","90","","90","","90","","4976.9","0.07","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C51 H54 F3 N4 O14 S2 -","- C51 H54 F3 N4 O14 S2 -","- C204 H216 F12 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0672","0.067","","0.1606","0.1605","0.1606","","","","","","0.974","","","","has coordinates","276036","2022-06-15","02:04:07",""
"1567346","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0632","0.0334","","","0.065","0.083","","","","","","1.4392","","","","has coordinates","276901","2022-07-23","04:17:50",""
"1567347","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0607","0.0306","","","0.06","0.0785","","","","","","1.3912","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567348","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0611","0.031","","","0.0617","0.0789","","","","","","1.3986","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567349","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0207","0.02","","","0.0593","0.0596","","","","","","1.3806","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567350","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0783","0.0776","","","0.1468","0.1485","","","","","","0.9361","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567351","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.029","0.0152","","","0.022","0.0255","","","","","","0.9287","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567352","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.03","0.0159","","","0.0231","0.0265","","","","","","0.9349","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567353","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","3","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0441","0.0296","","","0.0588","0.0709","","","","","","1.1654","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567354","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0452","0.0306","","","0.0624","0.0751","","","","","","1.1553","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567355","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0339","0.0162","","","0.0255","0.0289","","","","","","1.0567","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567356","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0347","0.0171","","","0.0261","0.0294","","","","","","1.0414","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567357","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Molybdenumhexacarbonyl","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0234","0.0231","","","0.0796","0.08","","","","","","1.0215","","","","has coordinates","276902","2022-07-23","04:19:37",""
"1567358","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0132","0.0129","","","0.0358","0.036","","","","","","1.0375","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567359","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0133","0.013","","","0.036","0.0362","","","","","","1.0451","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567360","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.037","0.0362","","","0.1141","0.1149","","","","","","0.955","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567361","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.0282","0.0277","","","0.1007","0.1015","","","","","","1.0106","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567362","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.0143","0.0137","","","0.0362","0.0366","","","","","","1.0878","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567363","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0201","0.0192","","","0.0572","0.0576","","","","","","1.0123","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567364","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0227","0.0218","","","0.0682","0.0688","","","","","","1.0078","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567365","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0152","0.0143","","","0.0367","0.037","","","","","","1.0632","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567366","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","MoCO6_20018_henke","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.0288","0.0279","","","0.0944","0.0953","","","","","","1.0119","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567367","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.0167","0.0157","","","0.0426","0.0431","","","","","","1.043","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567368","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.016","0.0151","","","0.0399","0.0403","","","","","","1.0548","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567369","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0211","0.0203","","","0.0638","0.0643","","","","","","1.063","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567370","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0178","0.0169","","","0.0493","0.0497","","","","","","1.0256","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567371","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0154","0.0145","","","0.0389","0.0392","","","","","","1.0835","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567372","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0252","0.0244","","","0.0803","0.0812","","","","","","1.0251","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567373","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0172","0.0163","","","0.046","0.0465","","","","","","1.0431","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567374","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0157","0.0149","","","0.0398","0.0402","","","","","","1.0608","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567375","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0151","0.0143","","","0.039","0.0394","","","","","","1.0602","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567376","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0151","0.0143","","","0.0386","0.0391","","","","","","1.0596","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567377","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0148","0.014","","","0.0378","0.0383","","","","","","1.0685","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1568793","57.933","0.007","57.933","0.007","57.933","0.007","90","","90","","90","","194437","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C522 H496 N72 Ni52 O264 -","- C522 H496 N72 Ni52 O264 -","- C4176 H3968 N576 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.71073","MoKα","","0.0484","0.0408","","","0.1171","0.1209","","","","","","1.053","","","","has coordinates","282412","2023-04-05","11:40:08",""
"1568794","58.6","0.007","58.6","0.007","58.6","0.007","90","","90","","90","","201230","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C540 H544 N60 Ni52 O264 -","- C540 H544 N60 Ni52 O264 -","- C4320 H4352 N480 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.7","synchrotron","","0.0639","0.05","","","0.1555","0.165","","","","","","1.025","","","","has coordinates,has disorder","282412","2023-04-05","11:40:09",""
"1568795","58.069","0.007","58.069","0.007","58.069","0.007","90","","90","","90","","195809","4","100","2","100","2","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","","","- C504 H442 Br18 N72 Ni52 O264 -","- C504 H442 Br18 N72 Ni52 O264 -","- C4032 H3536 Br144 N576 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.71073","MoKα","","0.0653","0.0592","","","0.1607","0.1646","","","","","","1.026","","","","has coordinates","282412","2023-04-05","11:40:09",""
"1568796","58.38","0.007","58.38","0.007","58.38","0.007","90","","90","","90","","198972","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C522 H496 Co52 N72 O264 -","- C522 H496 Co52 N72 O264 -","- C4176 H3968 Co416 N576 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.7","synchrotron","","0.0457","0.0413","","","0.1144","0.1171","","","","","","1.067","","","","has coordinates,has disorder","282412","2023-04-05","11:40:09",""
"1568921","11.2185","0.0002","10.2204","0.0002","13.5244","0.0002","90","","106.427","0.001","90","","1487.38","0.05","116","","116","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C32 H31 K O14 -","- C32 H31 K O14 -","- C64 H62 K2 O28 -","2","0.5","LQ5051","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0564","0.0537","","","0.1577","0.1613","","","","","","1.071","","","","has coordinates","282789","2023-04-21","01:46:24",""
"1568922","19.4072","0.0008","20.4384","0.0008","17.3645","0.0011","90","","104.006","0.005","90","","6682.9","0.6","113.15","","113.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C34 H33 K O13 -","- C34 H33 K O13 -","- C272 H264 K8 O104 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.1026","0.0798","","","0.1886","0.205","","","","","","1.025","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568923","19.6211","0.0003","20.3628","0.0003","17.2684","0.0003","90","","104.282","0.001","90","","6686.19","0.19","113","","113","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C33 H31 K O13 -","- C33 H31 K O13 -","- C264 H248 K8 O104 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0564","0.0554","","","0.1437","0.1465","","","","","","1.131","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568924","13.9343","0.0003","7.8657","0.0002","31.4425","0.0007","90","","90","","90","","3446.19","0.14","113","","113","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H19 K O9 -","- C16 H19 K O9 -","- C128 H152 K8 O72 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0475","0.0454","","","0.1151","0.1165","","","","","","1.08","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568925","10.7741","0.0006","9.6357","0.0006","13.8452","0.0009","90","","107.103","0.002","90","","1373.79","0.15","150","","150","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C16 H13.5 Na0.5 O6 -","- C16 H13.5 Na0.5 O6 -","- C64 H54 Na2 O24 -","4","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.0573","0.0425","","","0.1103","0.1168","","","","","","1.074","","","","has coordinates","282789","2023-04-21","01:46:25",""
"1568926","10.8865","0.0005","10.9884","0.0006","16.1451","0.0008","81.871","0.004","74.681","0.005","68.049","0.005","1725.73","0.17","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C36 H39 Na O14 -","- C36 H39 Na O14 -","- C72 H78 Na2 O28 -","2","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.0845","0.0607","","","0.143","0.1648","","","","","","1.047","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568927","11.0666","0.0004","13.2714","0.0004","10.0412","0.0003","90","","94.43","0.001","90","","1470.34","0.08","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H15 Na O7 -","- C16 H15 Na O7 -","- C64 H60 Na4 O28 -","4","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.062","0.0475","","","0.1158","0.1244","","","","","","1.043","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1569195","13.2708","0.0001","13.2708","0.0001","15.0958","0.0001","90","","90","","120","","2302.4","0.03","293","2","293","2","","","","","","","","7","P 63/m m c","-P 6c 2c","194","","","","- Al7.44 Ca2.62 K2.63 Mg0.6 Na0.13 O100.8 Si28.56 -","- Al7.44 Ca2.6236 K2.63 Mg0.6 Na0.132 O100.8 Si28.56 -","- Al7.44 Ca2.6236 K2.63 Mg0.6 Na0.132 O100.8 Si28.56 -","1","0.0416667","TI5026","Giacobbe, Carlotta; Moliterni, Anna; Di Giuseppe, Dario; Malferrari, Daniele; Wright, Jonathan P.; Mattioli, Michele; Ranieri, Simona; Giannini, Cinzia; Fornasini, Laura; Mugnaioli, Enrico; Ballirano, Paolo; Gualtieri, Alessandro F.","The crystal structure of the killer fibre erionite from Tuzköy (Cappadocia, Turkey).","IUCrJ","2023","","","","","10.1107/S2052252523003500","","x-ray","0.3257","synchrotron","","0.0383","0.0379","","","0.1137","0.1141","","","","","","1.089","","","","has coordinates","283892","2023-05-19","02:12:52",""
"1569410","8.0781","0.001","4.793","0.0006","18.345","0.002","90","","90.223","0.008","90","","710.28","0.15","296","2","296","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","Leucopterin hemihydrate","","- C12 H12 N10 O7 -","- C12 H12 N10 O7 -","- C24 H24 N20 O14 -","2","0.5","LT5058","Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.","Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.","IUCrJ","2023","10","4","448","463","10.1107/S2052252523004281","","","1.54178","CuKα","","0.1461","0.1413","","","0.4417","0.4451","","","","","","2.411","","","","has coordinates","284769","2023-07-04","01:53:56",""
"1569411","8.10257","0.0004","4.83656","0.00029","17.8289","0.0014","90","","88.531","0.0042","90","","698.46","0.08","296","2","296","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Leucopterin (variable hydrate) Remark: According to Rietveld refinement, the structure contains a partially occupied H2O molecule, which is represented by a single oxygen atom O1W. Its occupancy value Occ(O1W) = 0.421(8) corresponds to 0.17 H2O per leucopterin molecule. But this value is very uncertain (Powder data of limited quality). Hence, the water content of this structure should be regarded as being between 0 and 0.2 molecules of water per leucopterin molecule. The crystal structure and the tautomeric state were confirmed by DFT-D and SSNMR.","","","- C6 H5.34 N5 O3.17 -","- C6 H5 N5 O3.2106 -","- C24 H20 N20 O12.8424 -","4","1","LT5058","Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.","Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.","IUCrJ","2023","10","4","448","463","10.1107/S2052252523004281","powder diffraction","","1.54056","CuKα~1~","","0.01192","","","","","","","","1.591","","","","","","","has coordinates","287932","2023-12-01","13:55:15",""
"1569412","35.5224","0.0006","14.9127","0.0002","30.922","0.0005","90","","102.4","0.002","90","","15998.3","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-9-Methyl (absorbed in crystalline sponge)","(2',3',6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C53.14 H44.05 I6 N12 O1.01 Zn3 -","- C53.1402 H44.0508 I6.0002 N12 O1.0132 Zn3.0001 -","- C425.122 H352.406 I48.0016 N96 O8.1056 Zn24.0008 -","8","1","LT5059","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0519","0.048","","","0.1424","0.1447","","","","","","1.163","","","","has coordinates,has disorder","284770","2023-07-04","02:00:11",""
"1569413","35.6703","0.0005","14.9029","0.0002","30.5678","0.0006","90","","102.121","0.0015","90","","15887.3","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol (absorbed in crystalline sponge)","(2',6'-dimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed into crystalline sponge)","","- C55.92 H45.25 I6 N12 O1.33 Zn3 -","- C55.923 H45.2512 I6 N12 O1.3282 Zn3 -","- C447.384 H362.01 I48 N96 O10.6256 Zn24 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54178","CuKα","","0.0909","0.089","","","0.2098","0.2106","","","","","","1.208","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569414","14.8189","0.0003","19.1026","0.0003","31.814","0.0004","101.557","0.001","92.34","0.002","110.826","0.002","8184.8","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Benzyl Biaryl Alcohol-3-Methyl (absorbed in crystalline sponge)","(2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C53.17 H48.75 I6.01 N12 O0.62 Zn3.01 -","- C53.1649 H48.7479 I6.014 N12 O0.61485 Zn3.007 -","- C212.66 H194.992 I24.056 N48 O2.4594 Zn12.028 -","4","2","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0772","0.0644","","","0.2018","0.2161","","","","","","1.034","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569415","35.62","0.002","14.9567","0.0003","30.9945","0.0016","90","","102.899","0.006","90","","16095.9","1.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-10-Nitrile (absorbed in crystalline sponge)","2'-(hydroxymethyl)-2,6-dimethyl-[1,1'-biphenyl]-4-carbonitrile (absorbed in crystalline sponge)","","- C45.94 H34.64 I6 N12.54 O0.54 Zn3 -","- C45.9376 H34.6425 I5.9998 N12.5431 O0.5431 Zn2.9999 -","- C367.501 H277.14 I47.9984 N100.345 O4.3448 Zn23.9992 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1468","0.128","","","0.3303","0.3424","","","","","","1.094","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569416","35.3379","0.0007","14.8649","0.0002","31.6259","0.0007","90","","102.979","0.002","90","","16188.5","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-12-Methoxy (absorbed in crystalline sponge)","2'-methoxy-6'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C45.57 H34.77 I6 N12 O1.2 Zn3 -","- C45.5678 H34.7678 I6.0014 N12 O1.1954 Zn3.0007 -","- C364.542 H278.142 I48.0112 N96 O9.5632 Zn24.0056 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0694","0.0637","","","0.2014","0.2097","","","","","","1.045","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569417","31.5077","0.0005","14.9991","0.0001","34.4289","0.0006","90","","102.086","0.001","90","","15910","0.4","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","Benzyl Biaryl Alcohol-8,12-Methoxy (absorbed in crystalline sponge)","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C50.67 H46.7 I6 N12 O1.42 Zn3 -","- C50.6748 H46.6996 I5.9998 N12 O1.425 Zn2.9999 -","- C405.398 H373.597 I47.9984 N96 O11.4 Zn23.9992 -","8","2","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0851","0.0709","","","0.2087","0.2206","","","","","","1.057","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569418","34.533","0.003","15.0103","0.0009","30.9081","0.0014","90","","101.4","0.006","90","","15705.2","1.8","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-8,10,12-Methoxy (absorbed in crystalline sponge)","(2',4',6'-trimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C54.39 H49.06 I6 N12 O3.35 Zn3 -","- C54.385 H49.0548 I6 N12 O3.3472 Zn3 -","- C435.08 H392.438 I48 N96 O26.7776 Zn24 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1297","0.1172","","","0.2681","0.2736","","","","","","1.134","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569419","35.4079","0.0004","14.9066","0.0002","31.8633","0.0003","90","","103.664","0.001","90","","16341.8","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol (absorbed in crystalline sponge)","2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C56.93 H43.09 I6.02 N12 O1.61 Zn3.01 -","- C56.9261 H43.2908 I6.0178 N12 O1.6097 Zn3.0089 -","- C455.409 H346.326 I48.1424 N96 O12.8776 Zn24.0712 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0511","0.0488","","","0.1542","0.1568","","","","","","1.063","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569420","35.6889","0.0007","14.8458","0.0002","31.8064","0.0006","90","","103.685","0.002","90","","16373.6","0.5","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)","6-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C44.23 H30.91 F0.63 I6 N12 O0.63 Zn3 -","- C44.229 H30.913 F0.633 I6.0014 N12 O0.633 Zn3.0007 -","- C353.832 H247.304 F5.064 I48.0112 N96 O5.064 Zn24.0056 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.066","0.0577","","","0.1849","0.1953","","","","","","1.031","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569421","35.7099","0.0002","14.85945","0.0001","31.593","0.00019","90","","103.011","0.0006","90","","16333.8","0.18","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)","5-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C48.16 H34.29 F0.94 I6 N12 O0.94 Zn3 -","- C48.1654 H34.2938 F0.9358 I6.0018 N12 O0.9358 Zn3.0009 -","- C385.323 H274.35 F7.4864 I48.0144 N96 O7.4864 Zn24.0072 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0495","0.0481","","","0.1533","0.155","","","","","","1.049","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569422","14.778","0.0005","18.2345","0.0005","30.797","0.0005","98.227","0.002","91.736","0.002","113.055","0.003","7523.4","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Phenyl Biaryl Alcohol-2,6-Iodine (absorbed in crystalline sponge)","3,5-diiodo-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C22.86 H16.22 I3.75 N6 O0.37 Zn1.5 -","- C22.8571 H16.2183 I3.74725 N6 O0.373625 Zn1.5 -","- C182.857 H129.746 I29.978 N48 O2.989 Zn12 -","8","4","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1003","0.0922","","","0.2964","0.307","","","","","","1.356","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569423","35.5509","0.0006","14.9182","0.0003","30.8851","0.0005","90","","102.449","0.002","90","","15995","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Methyl (absorbed in crystalline sponge)","2',5-dimethyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C49.98 H38.21 I6 N12 O Zn3 -","- C49.9816 H37.9808 I5.9998 N12 O0.9986 Zn2.9999 -","- C399.853 H303.846 I47.9984 N96 O7.9888 Zn23.9992 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0635","0.058","","","0.1873","0.1913","","","","","","1.047","","","","has coordinates,has disorder","284770","2023-07-04","02:00:19",""
"1569424","34.9529","0.0006","14.9266","0.0002","30.7318","0.0005","90","","101.777","0.002","90","","15696.1","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Phenyl (absorbed in crystalline sponge)","2''-methyl-[1,1':3',1''-terphenyl]-4'-ol (absorbed in crystalline sponge)","","- C48.24 H36.74 I6 N12 O0.53 Zn3 -","- C48.2403 H36.7392 I6.0008 N12 O0.5337 Zn3.0004 -","- C385.922 H293.914 I48.0064 N96 O4.2696 Zn24.0032 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54178","CuKα","","0.0643","0.0587","","","0.1757","0.1807","","","","","","1.036","","","","has coordinates,has disorder","284770","2023-07-04","02:00:19",""
"1569763","7.884","0.0003","7.2121","0.0003","16.7362","0.0006","90","","94.4437","0.0003","90","","948.76","0.06","100","0.2","100","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,3-bis(2-hydroxyethyl)-6-methylpyrimidine-2,4(1H,3H)-dione","","- C9 H14 N2 O4 -","- C9 H14 N2 O4 -","- C36 H56 N8 O16 -","4","1","LT5061","Saifina, Alina F.; Kartashov, Sergey V.; Saifina, Liliya F.; Fayzullin, Robert R.","Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil","IUCrJ","2023","10","5","584","602","10.1107/S2052252523007108","","x-ray","0.71073","MoKα","","0.0182","0.0182","","","0.0286","0.0286","","","","","","1.005","","","","has coordinates","285967","2023-09-02","02:10:47",""
"1569894","9.4322","0.0004","11.3669","0.0004","16.0822","0.0007","90","","106","0.004","90","","1657.46","0.12","113.15","","113.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H16 N2 O10 Zn -","- C14 H16 N2 O10 Zn -","- C56 H64 N8 O40 Zn4 -","4","1","ED5029","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.0704","0.0519","","","0.1173","0.126","","","","","","1.104","","","","has coordinates","286397","2023-09-19","01:47:59",""
"1569895","10.2539","0.0005","10.2539","0.0005","30.4058","0.0015","90","","90","","90","","3196.9","0.3","193","2","193","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C14 H16 Co N2 O10 -","- C14 H16 Co N2 O10 -","- C112 H128 Co8 N16 O80 -","8","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","1.34139","GaKα","","0.0306","0.0297","","","0.0948","0.096","","","","","","0.858","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569896","8.5332","0.0002","9.6081","0.0002","14.1363","0.0003","95.32","0.001","97.103","0.001","104.473","0.001","1104.36","0.04","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H18 N4 O7 Zn -","- C24 H18 N4 O7 Zn -","- C48 H36 N8 O14 Zn2 -","2","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0349","0.0311","","","0.1086","0.1145","","","","","","0.923","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569897","7.7901","0.0004","10.0895","0.0007","15.5233","0.0008","94.751","0.002","101.411","0.002","107.809","0.002","1125.17","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H20 Co N4 O8 -","- C24 H20 Co N4 O8 -","- C48 H40 Co2 N8 O16 -","2","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0413","0.0347","","","0.1121","0.1209","","","","","","0.866","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569898","7.2074","0.0004","16.8579","0.0007","18.3599","0.0007","90","","100.371","0.002","90","","2194.31","0.17","193","","193","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 Cu N4 O7 -","- C24 H18 Cu N4 O7 -","- C96 H72 Cu4 N16 O28 -","4","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0692","0.0472","","","0.0956","0.1042","","","","","","1.065","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569899","12.02","0.002","11.953","0.002","14.174","0.003","90","","103.163","0.007","90","","1982.9","0.6","173","","173","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H18 N4 O6 -","- C24 H18 N4 O6 -","- C96 H72 N16 O24 -","4","0.5","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.0507","0.046","","","0.1249","0.1294","","","","","","1.074","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569900","14.1895","0.001","14.8309","0.0009","22.402","0.0015","90","","92.676","0.006","90","","4709.2","0.5","113.15","","113.15","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C50 H48 N8 O14 Zn -","- C50 H48 N8 O14 Zn -","- C200 H192 N32 O56 Zn4 -","4","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.1433","0.0647","","","0.1039","0.1312","","","","","","1.002","","","","has coordinates","286397","2023-09-19","01:48:01",""
"1569988","9.4895","0.0004","11.6539","0.0005","13.4967","0.0006","114.125","0.001","100.242","0.001","91.853","0.001","1331.33","0.1","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C34 H26 N2 S2 -","- C34 H26 N2 S2 -","- C68 H52 N4 S4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0603","0.0439","","","0.0963","0.1036","","","","","","1.043","","","","has coordinates","286553","2023-09-27","02:10:25",""
"1569989","9.8916","0.0004","25.9653","0.001","10.937","0.0006","90","","109.525","0.001","90","","2647.5","0.2","90","","90","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C34 H26 N2 S2 -","- C34 H26 N2 S2 -","- C136 H104 N8 S8 -","4","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0372","0.0337","","","0.0908","0.0944","","","","","","1.056","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569990","17.1862","0.0006","12.2494","0.0004","18.3174","0.0006","90","","113.273","0.001","90","","3542.4","0.2","90","","90","","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C84 H64 N4 O12 S4 -","- C84 H64 N4 O12 S4 -","- C168 H128 N8 O24 S8 -","2","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0622","0.0453","","","0.1111","0.1225","","","","","","1.022","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569991","10.602","0.002","16.714","0.004","24.181","0.005","71.454","0.006","88.132","0.006","78.607","0.006","3980.2","1.5","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C185 H145 N8 O28 S8 -","- C185 H145 N8 O28 S8 -","- C185 H145 N8 O28 S8 -","1","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1188","0.0879","","","0.2205","0.2382","","","","","","1.095","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569992","9.6987","0.0002","20.7245","0.0005","22.9341","0.0006","90","","101.68","0.001","90","","4514.32","0.19","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C49 H35 N2 O12 S2 -","- C49 H35 N2 O12 S2 -","- C196 H140 N8 O48 S8 -","4","1","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0923","0.0519","","","0.1034","0.118","","","","","","1.022","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569993","30.6739","0.0012","9.6686","0.0004","24.285","0.0009","90","","90","","90","","7202.3","0.5","90","","90","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C42 H32 N2 O4 S2 -","- C42 H32 N2 O4 S2 -","- C336 H256 N16 O32 S16 -","8","2","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0433","0.0358","","","0.0841","0.088","","","","","","1.032","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569994","9.8404","0.0004","21.4458","0.0008","67.537","0.003","90","","90","","90","","14252.7","1","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 Co N4 O2 S4 -","- C68 H56 Co N4 O2 S4 -","- C544 H448 Co8 N32 O16 S32 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0663","0.048","","","0.1055","0.1143","","","","","","1.034","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569995","9.8621","0.0006","21.6164","0.0013","67.069","0.004","90","","90","","90","","14298","1.5","100","","100","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 N4 Ni O2 S4 -","- C68 H56 N4 Ni O2 S4 -","- C544 H448 N32 Ni8 O16 S32 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.41328","synchrotron","","0.0435","0.0378","","","0.0977","0.1011","","","","","","1.086","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569996","9.8296","0.0005","21.4844","0.0012","67.4","0.004","90","","90","","90","","14233.7","1.4","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 N6 O8 S4 Zn -","- C68 H56 N6 O8 S4 Zn -","- C544 H448 N48 O64 S32 Zn8 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0965","0.0863","","","0.2209","0.2268","","","","","","1.21","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569997","9.8116","0.0012","21.432","0.003","69.162","0.008","90","","90","","90","","14544","3","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 Cd N6 O8 S4 -","- C68 H56 Cd N6 O8 S4 -","- C544 H448 Cd8 N48 O64 S32 -","8","0.25","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0937","0.0927","","","0.2321","0.2326","","","","","","1.268","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569998","9.496","0.003","10.032","0.003","17.38","0.005","86.772","0.008","84.163","0.009","83.443","0.009","1634.7","0.9","90","","90","","","","","","","","","7","P -1","-P 1","2","","","","- C35 H28 Cl2 Cu I N2 S2 -","- C35 H28 Cl2 Cu I N2 S2 -","- C70 H56 Cl4 Cu2 I2 N4 S4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0844","0.0553","","","0.1279","0.1388","","","","","","1.046","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569999","9.5108","0.0003","11.4444","0.0003","16.0164","0.0004","105.012","0.001","98.452","0.001","99.178","0.001","1629.52","0.08","90","","90","","","","","","","","","7","P -1","-P 1","2","","","","- C74 H66 Br2 Cu N6 O2 S4 -","- C74 H66 Br2 Cu N6 O2 S4 -","- C74 H66 Br2 Cu N6 O2 S4 -","1","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.058","0.044","","","0.1104","0.1167","","","","","","1.051","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1570000","10.1753","0.0013","10.952","0.0013","18.411","0.002","89.839","0.004","82.711","0.004","69.145","0.004","1899.8","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C42 H33 N3 O8 S2 Zn -","- C42 H33 N3 O8 S2 Zn -","- C84 H66 N6 O16 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0508","0.0428","","","0.1027","0.106","","","","","","1.053","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1570001","14.2712","0.0009","14.7916","0.0009","19.2839","0.0012","98.124","0.002","104.4","0.002","117.968","0.002","3320.3","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C82 H60 N4 O5 S4 Zn -","- C82 H60 N4 O5 S4 Zn -","- C164 H120 N8 O10 S8 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0744","0.0446","","","0.0888","0.0991","","","","","","1.014","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1570002","11.873","0.002","17.012","0.003","22.921","0.004","78.006","0.004","76.999","0.004","83.799","0.004","4403.4","1.3","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C90 H93 N7 O17 S4 Zn2 -","- C90 H93 N7 O17 S4 Zn2 -","- C180 H186 N14 O34 S8 Zn4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1171","0.0765","","","0.1916","0.2142","","","","","","1.043","","","","has coordinates,has disorder","286553","2023-09-27","02:10:28",""
"1570003","10.1309","0.0004","11.6998","0.0004","19.7642","0.0007","76.491","0.001","78.625","0.001","67.929","0.001","2095.27","0.13","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H39 N3 O8 S2 Zn -","- C46 H39 N3 O8 S2 Zn -","- C92 H78 N6 O16 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0874","0.0562","","","0.1053","0.1185","","","","","","1.027","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570004","10.262","0.0011","11.2119","0.0012","18.905","0.002","87.543","0.003","82.666","0.003","66.797","0.003","1982.8","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H37 N3 O7 S2 Zn -","- C46 H37 N3 O7 S2 Zn -","- C92 H74 N6 O14 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1263","0.0693","","","0.1156","0.135","","","","","","1.051","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570005","15.4656","0.0004","15.4656","0.0004","45.0635","0.0014","90","","90","","120","","9334.5","0.4","90","","90","","","","","","","","","6","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C48 H38 N2 O6 S2 Zn -","- C48 H38 N2 O6 S2 Zn -","- C288 H228 N12 O36 S12 Zn6 -","6","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0704","0.0522","","","0.1103","0.1172","","","","","","1.054","","","","has coordinates,has disorder","286553","2023-09-27","02:10:28",""
"1570006","20.2935","0.0007","16.6798","0.0006","25.1409","0.0012","90","","109.835","0.001","90","","8005.1","0.6","273.15","","273.15","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C76 H56 N4 O4 S4 Zn2 -","- C76 H56 N4 O4 S4 Zn2 -","- C304 H224 N16 O16 S16 Zn8 -","4","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0435","0.0337","","","0.0841","0.0893","","","","","","1.06","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570096","12.6847","0.0003","5.8648","0.0002","23.2236","0.0005","90","","93.284","0.002","90","","1724.84","0.08","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexafluorobenzene:pyrrole","","- C34 H20 F18 N4 -","- C34 H20 F18 N4 -","- C68 H40 F36 N8 -","2","0.5","LT5060","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0701","0.0605","","","0.1594","0.1669","","","","","","1.051","","","","has coordinates,has disorder","286893","2023-10-11","02:21:03",""
"1570097","5.8577","0.0001","10.4534","0.0002","17.3482","0.0003","90","","90","","90","","1062.28","0.03","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","pyridine:hexafluorobenzene","","- C11 H5 F6 N -","- C11 H5 F6 N -","- C44 H20 F24 N4 -","4","1","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0429","0.0346","","","0.0929","0.0983","","","","","","1.065","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570098","6.3499","0.0004","7.2178","0.0005","7.3804","0.0005","108.087","0.007","93.949","0.006","98.796","0.006","315.32","0.04","160","","160","","","","","","","","","3","P -1","-P 1","2","","p-xylene:pentafluorobenzene","","- C14 H11 F5 -","- C14 H11.002 F4.998 -","- C14 H11.002 F4.998 -","1","0.5","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0692","0.0617","","","0.1742","0.1894","","","","","","1.156","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570099","10.2296","0.0005","8.7819","0.0005","14.6776","0.0007","106.811","0.005","80.111","0.004","97.168","0.004","1239.51","0.12","120","","120","","","","","","","","","3","I -1","-I 1","2","","p-xylene:pentafluorobenzene","","- C14 H11 F5 -","- C14 H11.001 F4.999 -","- C56 H44.004 F19.996 -","4","","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.077","0.0685","","","0.201","0.2184","","","","","","1.092","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570230","18.302","0.002","18.302","0.002","36.441","0.003","90","","90","","90","","12206","2","100","2","100","2","","","","","","","","1","P 21 21 21","P 2ac 2ab","19","","","","- P4 -","- P4 -","- P464 -","116","29","LT5062","Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar","A new polymorph of white phosphorus at ambient conditions","IUCrJ","2023","10","6","766","771","10.1107/S2052252523009247","","","0.71073","MoKα","","0.0393","0.0363","","","0.0818","0.0836","","","","","","1.009","","","","has coordinates","287195","2023-11-01","03:25:38",""
"1570231","18.298","0.002","18.298","0.002","36.408","0.003","90","","90","","90","","12190","2","100","2","100","2","","","","","","","","1","P 21 21 21","P 2ac 2ab","19","","","","- P4 -","- P4 -","- P464 -","116","29","LT5062","Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar","A new polymorph of white phosphorus at ambient conditions","IUCrJ","2023","10","6","766","771","10.1107/S2052252523009247","","","0.71073","MoKα","","0.036","0.0338","","","0.0758","0.0768","","","","","","1.127","","","","has coordinates","287195","2023-11-01","03:25:39",""
"1570302","23.295","0.004","10.179","0.002","10.6479","0.0019","90","","97.284","0.006","90","","2504.5","0.8","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 F N4 O4 -","- C27 H33 F N4 O4 -","- C108 H132 F4 N16 O16 -","4","1","LQ5053","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1746","0.0974","","","0.2334","0.2707","","","","","","1.109","","","","has coordinates","289698","2024-02-05","12:10:56",""
"1570303","26.953","0.011","10.08","0.004","10.753","0.004","90","","92.658","0.012","90","","2918","2","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C31 H41 F N4 O4 -","- C31 H41 F N4 O4 -","- C124 H164 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1921","0.0827","","","0.1807","0.2323","","","","","","1.011","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570304","31.029","0.003","9.9381","0.001","10.8384","0.0011","90","","99.374","0.003","90","","3297.6","0.6","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H49 F N4 O4 -","- C35 H49 F N4 O4 -","- C140 H196 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1392","0.059","","","0.1112","0.1483","","","","","","1.051","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570305","34.188","0.003","9.828","0.0009","10.8068","0.0009","90","","92.992","0.003","90","","3626.1","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C39 H57 F N4 O4 -","- C39 H57 F N4 O4 -","- C156 H228 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1155","0.0556","","","0.1165","0.1462","","","","","","1.016","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570433","5.5541","0.0004","6.6179","0.0011","6.964","0.003","90","","103.835","0.019","90","","248.55","0.12","295","2","295","2","","","3300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0776","0.0708","","","0.1861","0.1927","","","","","","1.204","","","","has coordinates","289697","2024-02-05","12:10:00",""
"1570434","5.5277","0.0004","6.527","0.01","6.8941","0.0005","90","","103.869","0.006","90","","241.5","0.4","295","2","295","2","","","3900000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0728","0.069","","","0.1661","0.1724","","","","","","1.192","","","","has coordinates","289697","2024-02-05","12:10:09",""
"1570435","5.5073","0.0004","6.493","0.005","6.8431","0.0008","90","","103.848","0.008","90","","237.59","0.19","295","2","295","2","","","4300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0566","0.0525","","","0.1326","0.1399","","","","","","1.181","","","","has coordinates","289697","2024-02-05","12:10:16",""
"1570436","4.3394","0.0012","8.414","0.002","12.821","0.006","90.55","0.04","93.89","0.06","90.83","0.02","467","0.3","295","2","295","2","","","4500000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0628","0.0554","","","0.1474","0.1553","","","","","","1.131","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570437","4.2888","0.0017","8.3045","0.0018","12.7912","0.0013","90.249","0.012","93.92","0.02","90.14","0.03","454.5","0.2","295","2","295","2","","","5600000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1296","0.1173","","","0.2518","0.2604","","","","","","1.135","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570438","4.25","0.004","8.198","0.003","12.6105","0.0019","90.641","0.019","93.97","0.03","90.04","0.05","438.3","0.4","295","2","295","2","","","7300000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1062","0.0793","","","0.1688","0.1868","","","","","","1.055","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570439","6.8268","0.0003","8.1428","0.0017","7.7731","0.0003","90","","93.443","0.004","90","","431.32","0.09","295","2","295","2","","","1850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0403","0.0353","","","0.095","0.0988","","","","","","1.121","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570440","6.7948","0.0003","8.0952","0.0012","7.7259","0.0002","90","","93.621","0.003","90","","424.12","0.07","295","2","295","2","","","2150000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0367","0.0327","","","0.0883","0.0928","","","","","","1.168","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570441","6.7759","0.0003","8.0552","0.0014","7.6873","0.0002","90","","93.713","0.003","90","","418.7","0.08","295","2","295","2","","","2450000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0421","0.039","","","0.1069","0.111","","","","","","1.138","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570442","6.7612","0.0003","8.0271","0.0015","7.6687","0.0003","90","","93.784","0.004","90","","415.29","0.08","295","2","295","2","","","2650000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0423","0.0388","","","0.1073","0.111","","","","","","1.088","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570443","7.7073","0.0012","4.0885","0.0004","13.233","0.002","90","","93.793","0.016","90","","416.08","0.1","295","2","295","2","","","2650000","","","","","3","I 1 2/a 1","-I 2ya","15","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","0.5","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0417","0.0371","","","0.1052","0.1085","","","","","","1.13","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570444","5.1196","0.0004","5.6659","0.001","7.2999","0.0004","97.275","0.008","102.728","0.006","96.747","0.01","202.56","0.04","295","2","295","2","","","2800000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0419","0.0388","","","0.098","0.1","","","","","","1.179","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570445","5.0809","0.0005","5.6329","0.001","7.2451","0.001","97.382","0.013","102.749","0.01","97.002","0.011","198.13","0.05","295","2","295","2","","","3450000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1071","0.1011","","","0.338","0.3608","","","","","","1.788","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570446","5.072","0.003","5.629","0.002","7.215","0.005","97.43","0.05","102.91","0.06","97.15","0.05","196.6","0.2","295","2","295","2","","","3700000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0553","0.0489","","","0.1344","0.1407","","","","","","1.166","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570447","5.0182","0.0019","5.575","0.003","7.136","0.003","97.36","0.04","102.81","0.03","97.72","0.04","190.31","0.15","295","2","295","2","","","4900000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0739","0.061","","","0.1665","0.1816","","","","","","1.086","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570448","9.416","0.004","4.1817","0.0003","15.579","0.007","90","","101.23","0.05","90","","601.7","0.4","295","2","295","2","","","1700000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0661","0.0455","","","0.1296","0.1513","","","","","","1.077","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570449","9.368","0.008","4.1229","0.0004","15.434","0.004","90","","100.84","0.06","90","","585.5","0.5","295","2","295","2","","","2100000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0723","0.0524","","","0.1255","0.1416","","","","","","1.053","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570450","9.293","0.007","4.0686","0.0002","15.1855","0.001","90","","100.35","0.03","90","","564.8","0.4","295","2","295","2","","","2800000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0591","0.0456","","","0.1256","0.1447","","","","","","1.082","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570451","9.198","0.009","4.0064","0.0003","14.9459","0.0015","90","","99.54","0.04","90","","543.2","0.5","295","2","295","2","","","3850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0424","0.0308","","","0.081","0.09","","","","","","1.111","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570452","9.099","0.012","3.9465","0.0003","14.649","0.008","90","","98.32","0.1","90","","520.5","0.8","295","2","295","2","","","5300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0666","0.0469","","","0.1081","0.1229","","","","","","1.06","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570607","25","0.003","25","0.003","25","0.003","90","","90","","90","","15625","3","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Zeolite Y","","- Na0.23 O2.17 Si1.04 -","- Na0.234783 O2.17391 Si1.04348 -","- Na43.2 O400 Si192 -","184","0.958333","OF5002","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials","IUCrJ","2024","11","1","62","72","10.1107/S2052252523009661","","electron","0.0251","electron","","0.2498","0.22","","","0.4966","0.5144","","","","","","1.621","","","","has coordinates","291749","2024-05-07","13:34:51",""
"1570608","25","0.003","25","0.003","25","0.003","90","","90","","90","","15625","3","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Zeolite Y","","- Na21.6 O201.92 Si96 -","- Na21.6 O201.92 Si96 -","- Na43.2 O403.84 Si192 -","2","0.0104167","","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials","IUCrJ","2024","11","1","62","72","10.1107/S2052252523009661","","electron","0.0196","electron","","0.3127","0.301","","","0.6077","0.6136","","","","","","2.052","","","","has coordinates","291749","2024-05-07","13:34:52",""
"1570609","43.269","0.005","43.269","0.005","43.269","0.005","90","","90","","90","","81008","16","293","2","293","2","","","","","","","","3","I -4 3 m","I -4 2 3","217","","ZSM-25","","- Na156 O2880 Si1440 -","- Na156 O2880 Si1440 -","- Na156 O2880 Si1440 -","1","0.0208333","","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials","IUCrJ","2024","11","1","62","72","10.1107/S2052252523009661","","electron","0.0196","electron","","0.3351","0.2684","","","0.5468","0.5815","","","","","","1.566","","","","has coordinates","291749","2024-05-07","13:34:52",""
"1571086","5.1722","0.0004","11.4102","0.0009","12.6516","0.0011","76.401","0.004","85.975","0.004","80.371","0.004","715.12","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H11 Br N2 O4 -","- C15 H11 Br N2 O4 -","- C30 H22 Br2 N4 O8 -","2","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.045","0.0372","","","0.0916","0.0976","","","","","","1.086","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571087","28.3874","0.001","4.9666","0.0002","21.326","0.0007","90","","95.807","0.002","90","","2991.3","0.19","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H11 F3 N2 O4 -","- C16 H11 F3 N2 O4 -","- C128 H88 F24 N16 O32 -","8","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0327","0.0315","","","0.093","0.0942","","","","","","1.037","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571088","8.5818","0.0003","21.8411","0.0007","7.7116","0.0002","90","","95.273","0.001","90","","1439.31","0.08","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N2 O4 -","- C16 H14 N2 O4 -","- C64 H56 N8 O16 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0586","0.0467","","","0.1196","0.1277","","","","","","1.089","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571089","11.6158","0.0003","7.6829","0.0002","16.7602","0.0004","90","","103.279","0.001","90","","1455.74","0.06","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H13 N O6 -","- C17 H13 N O6 -","- C68 H52 N4 O24 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0411","0.0385","","","0.1073","0.1099","","","","","","1.057","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571090","26.172","0.003","3.9741","0.0004","11.4267","0.0011","90","","90","","90","","1188.5","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C12 H9 N4 O4 -","- C12 H10 N4 O4 -","- C48 H40 N16 O16 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.1295","0.071","","","0.152","0.1769","","","","","","1.063","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571127","19.5688","0.0009","4.0772","0.0003","15.9523","0.0008","90","","104.783","0.005","90","","1230.64","0.13","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","1.54184","CuKα","","0.0695","0.0369","","","0.0763","0.1108","","","","","","1.0846","","","","has coordinates","290321","2024-03-05","20:38:47",""
"1571128","19.55","0.005","4.0396","0.0003","15.854","0.005","90","","104.96","0.04","90","","1209.6","0.5","298","2","298","2","","","140000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.227","0.0802","","","0.1594","0.2245","","","","","","0.997","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571129","19.561","0.008","4.001","0.0005","15.776","0.009","90","","105.08","0.06","90","","1192.2","0.9","298","2","298","2","","","250000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2939","0.0655","","","0.0931","0.1488","","","","","","1.027","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571130","19.582","0.007","3.9289","0.0004","15.625","0.006","90","","105.3","0.05","90","","1159.5","0.7","298","2","298","2","","","480000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1837","0.0614","","","0.128","0.1744","","","","","","1.007","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571131","19.581","0.006","3.9351","0.0005","15.64","0.007","90","","105.31","0.04","90","","1162.3","0.7","298","2","298","2","","","660000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.3008","0.0891","","","0.1829","0.2754","","","","","","0.97","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571132","19.604","0.005","3.8747","0.0003","15.531","0.004","90","","105.37","0.03","90","","1137.5","0.5","298","2","298","2","","","710000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1674","0.0554","","","0.1101","0.1502","","","","","","1.078","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571133","19.612","0.005","3.8444","0.0003","15.462","0.004","90","","105.61","0.03","90","","1122.8","0.4","298","2","298","2","","","870000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1777","0.0639","","","0.1282","0.177","","","","","","1.078","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571134","19.598","0.009","3.8374","0.0005","15.442","0.009","90","","105.76","0.07","90","","1117.7","0.9","298","2","298","2","","","1030000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2159","0.0739","","","0.1011","0.1349","","","","","","1.031","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571135","19.631","0.005","3.7932","0.0003","15.352","0.004","90","","105.95","0.03","90","","1099.2","0.4","298","2","298","2","","","1320000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2055","0.0616","","","0.1014","0.1384","","","","","","1.053","","","","has coordinates,has disorder","290321","2024-03-05","20:38:49",""
"1571136","19.635","0.003","3.7664","0.0002","15.296","0.003","90","","106.03","0.02","90","","1087.2","0.3","298","2","298","2","","","1540000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.162","0.0632","","","0.0851","0.1126","","","","","","1.059","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571137","19.647","0.004","3.7198","0.0003","15.191","0.004","90","","106.21","0.03","90","","1066.1","0.4","298","2","298","2","","","1740000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1554","0.0699","","","0.1377","0.1798","","","","","","1.033","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571138","19.647","0.006","3.7375","0.0004","15.222","0.006","90","","106.12","0.04","90","","1073.8","0.6","298","2","298","2","","","1830000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2104","0.0665","","","0.1012","0.1544","","","","","","1.047","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571139","19.662","0.009","3.7264","0.0006","15.211","0.01","90","","106.16","0.07","90","","1070.5","1","298","2","298","2","","","1950000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2318","0.0765","","","0.1312","0.1944","","","","","","1.032","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571140","19.648","0.017","3.7139","0.0011","15.171","0.017","90","","106.08","0.12","90","","1063.7","1.7","298","2","298","2","","","2100000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2259","0.0785","","","0.1641","0.2363","","","","","","0.974","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571141","19.67","0.005","3.6881","0.0003","15.112","0.005","90","","106.48","0.04","90","","1051.3","0.5","298","2","298","2","","","2190000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.245","0.0925","","","0.1432","0.2146","","","","","","1.095","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571142","19.687","0.013","3.6609","0.0007","15.043","0.013","90","","106.48","0.09","90","","1039.6","1.2","298","2","298","2","","","2470000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2347","0.0735","","","0.0751","0.111","","","","","","1.008","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571143","8.412","0.004","7.9665","0.0011","15.576","0.009","90","","103.33","0.06","90","","1015.7","0.8","298","5","298","5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine hydrogen malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1954","0.0617","","","0.1093","0.1621","","","","","","1.023","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571144","8.438","0.006","7.9032","0.0014","15.425","0.01","90","","103.18","0.08","90","","1001.6","1","298","2","298","2","","","3040000","20000","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine hydrogen malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2782","0.064","","","0.0942","0.162","","","","","","0.911","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571145","8.4","0.01","7.886","0.003","15.389","0.019","90","","103.93","0.14","90","","989.4","1.8","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2481","0.095","","","0.1442","0.2162","","","","","","1.017","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571164","9.5838","0.0003","9.5838","0.0003","23.227","0.0008","90","","90","","120","","1847.56","0.1","296","2","296","2","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C6 H17 Br3 N2 O -","- C6 H17 Br3 N2 O -","- C36 H102 Br18 N12 O6 -","6","1","CT5016","Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej","Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.","IUCrJ","2022","9","Pt 5","544","550","10.1107/S2052252522006406","","x-ray","0.71073","MoKα","","0.0705","0.0415","","","0.0652","0.074","","","","","","1.08","","","","has coordinates,has disorder","290375","2024-03-07","03:07:04",""
"1571165","16.0425","0.0001","16.0425","0.0001","7.9666","0.0007","90","","90","","120","","1775.61","0.16","299","2","299","2","","","","","","","","5","P 3 c 1","P 3 -2""c","158","dabco hydronium tri-bromide","(1,4-diazabicyclo[2.2.2]octane) hydronium tri-bromide","","- C6 H17 Br3 N2 O -","- C6 H17 Br3 N2 O -","- C36 H102 Br18 N12 O6 -","6","1","","Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej","Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.","IUCrJ","2022","9","Pt 5","544","550","10.1107/S2052252522006406","","x-ray","1.54184","CuKα","","0.0319","0.0287","","","0.0782","0.0814","","","","","","1.053","","","","has coordinates,has disorder","290375","2024-03-07","03:07:15",""
"1571262","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1355","0.0953","","","0.1001","0.1032","","","","0","0","2.8854","","","","has coordinates","290612","2024-03-23","03:14:56",""
"1571263","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1273","0.0892","","","0.0959","0.0988","","","","0","0","2.76","","","","has coordinates","290612","2024-03-23","03:14:57",""
"1571264","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1257","0.0875","","","0.094","0.097","","","","0","0","2.7109","","","","has coordinates","290612","2024-03-23","03:14:57",""
"1571596","20.7","0.3","20.7","0.3","8.8","0.2","90","","90","","90","","3771","12","298","1","298","1","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C41 H30 N4 O -","- C41 H28 N4 -","- C164 H112 N16 -","4","0.25","VQ5005","Bourda, Laurens; Bhandary, Subhrajyoti; Ito, Sho; Göb, Christian R; Van Der Voort, Pascal; Van Hecke, Kristof","Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003713","","electron","0.0251","transmissionelectronmicroscope","","0.1808","0.1372","","","0.3425","0.3793","","","","","","1.316","","","","has coordinates","291819","2024-05-11","01:57:53",""
"1571597","7.1511","0.00013","10.90793","0.00019","17.7744","0.0003","90","","102.494","0.0019","90","","1353.63","0.04","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","YC5047","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","x-ray","0.71073","MoKα","","0.0449","0.0254","","","0.0391","0.0421","","","","","","1.0435","","","","has coordinates","291821","2024-05-11","01:59:10",""
"1571598","7.235","0.0003","11.2573","0.0004","17.7365","0.0005","90","","103.701","0.003","90","","1403.47","0.09","293","1","293","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","1.54184","CuKα","","0.0691","0.0538","","","0.1169","0.125","","","","","","1.0709","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571599","7.235","0.0003","11.2573","0.0004","17.7365","0.0005","90","","103.701","0.003","90","","1403.47","0.09","287","11","293","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","1.54184","CuKα","","0.0572","0.042","","","0.0947","0.1037","","","","","","0.8879","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571600","6.9685","0.0002","10.7405","0.0004","17.5252","0.0006","90","","101.697","0.003","90","","1284.44","0.08","298","","298.15","","","","","","","Pressurized to 0.85 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0622","0.0364","","","0.074","0.0851","","","","","","1.0995","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571601","6.9685","0.0002","10.7405","0.0004","17.5252","0.0006","90","","101.697","0.003","90","","1284.44","0.08","298","","298.15","","","","","","","Pressurized to 0.85 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0604","0.0345","","","0.0695","0.0809","","","","","","1.0541","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571602","6.90862","0.00018","10.655","0.0005","17.4709","0.0007","90","","101.448","0.003","90","","1260.47","0.09","298","","298.15","","","","","","","Pressurized to 1.1 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0816","0.0506","","","0.1249","0.1508","","","","","","1.0863","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571603","6.8196","0.001","10.5519","0.0014","17.3617","0.0017","90","","100.735","0.012","90","","1227.5","0.3","298","","571.15","","","","","","","Pressurized to 1.7 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.1533","0.099","","","0.2757","0.3359","","","","","","1.1178","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571772","15.311","0.004","23.948","0.006","7.27","0.02","90","","90","","90","","2666","7","293","","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","ET(1)*6H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate hexahydrate","","- C29 H21 N O7 -","- C29 H21 N O7 -","- C116 H84 N4 O28 -","4","0.5","LT5066","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.2641","0.1369","","","0.3215","0.3781","","","","","","1.276","","","","has coordinates","292200","2024-06-05","02:20:32",""
"1571773","10.4704","0.0011","19.8","0.03","13.3135","0.0015","90","","95.819","0.009","90","","2746","4","293","2","293","2","","","570000","","","","","4","P 1 21/n 1","-P 2yn","14","ET(1)*4CH3OH","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate","","- C33 H37 N O5 -","- C33 H37 N O5 -","- C132 H148 N4 O20 -","4","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.1681","0.0857","","","0.2285","0.2956","","","","","","1.035","","","","has coordinates","292200","2024-06-05","02:20:33",""
"1571774","10.425","0.003","19.26","0.07","13.112","0.004","90","","95.7","0.03","90","","2620","10","293","2","293","2","","","1170000","","","","","4","P 1 21/n 1","-P 2yn","14","ET(1)*4CH3OH","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate","","- C33 H37 N O5 -","- C33 H37 N O5 -","- C132 H148 N4 O20 -","4","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.2272","0.0795","","","0.1889","0.2803","","","","","","1.023","","","","has coordinates","292200","2024-06-05","02:20:34",""
"1571775","24.062","0.009","24.062","0.009","31.259","0.008","90","","90","","120","","15674","9","293","2","293","","","","240000","","","","","4","R 3 c :H","R 3 -2""c","161","ET(1)*4C2H5OH*H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate","","- C37 H45 N O6 -","- C37 H45 N O5.99997 -","- C666 H810 N18 O107.999 -","18","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.3773","0.121","","","0.3073","0.4585","","","","","","0.974","","","","has coordinates","292200","2024-06-05","02:20:34",""
"1571776","23.645","0.008","23.645","0.008","30.91","0.02","90","","90","","120","","14966","12","293","","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","ET(1)*4C2H5OH*H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate","","- C37 H45 N O6 -","- C37 H45 N O5.99997 -","- C666 H810 N18 O107.999 -","18","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.3771","0.1248","","","0.2723","0.4036","","","","","","0.952","","","","has coordinates","292200","2024-06-05","02:20:35",""