# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-02T03:24:44+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 volume = 1 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",""
"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",""