# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T06:57:07+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials') AND volume = 70 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
"2021434","8.3593","0.0004","4.91233","0.00022","13.8705","0.0015","90","","101.296","0.009","90","","558.54","0.07","","","298","","","","10040","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- O9 P2 Zr -","- O9 P2 Zr -","- O36 P8 Zr4 -","4","1","ZB5035","Readman, Jennifer E.; Lennie, Alistair; Hriljac, Joseph A.","In-situhigh-pressure powder X-ray diffraction study of α-zirconium phosphate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2014","70","3","510","516","10.1107/S2052520614011317","powder diffraction","x-ray","0.44397","","","","","","","","","0.14837","","0.17","","","","","","","has coordinates,has Fobs","213150","2020-10-21","18:00:00",""
"2105722","7.2032","0.0002","6.9183","0.0003","27.515","0.002","90","","92.134","0.004","90","","1370.23","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate","","- C13 H12 N2 O7 -","- C13 H12 N2 O7 -","- C52 H48 N8 O28 -","4","1","BI5027","Lombardo, Giuseppe M.; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, Alessia; Punzo, Francesco","A top‒down approach to crystal engineering of a racemic Δ^2^-isoxazoline","Acta Crystallographica Section B","2014","70","1","172","180","10.1107/S2052520613030862","","","1.54178","CuKα","","0.0425","0.0402","","","0.1122","0.1138","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105723","7.1962","0.0008","10.0563","0.0013","18.748","0.003","90","","91.548","0.012","90","","1356.2","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H8 Br Co N O5 -","- C13 H8 Br Co N O5 -","- C52 H32 Br4 Co4 N4 O20 -","4","1","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","0.71073","MoKα","","0.252","0.1037","","","0.2305","0.2889","","","","","","0.957","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105724","7.1507","0.0002","18.1353","0.0004","11.6447","0.0003","90","","90","","90","","1510.09","0.07","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H11 Co N O6 -","- C14 H11 Co N O6 -","- C56 H44 Co4 N4 O24 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","1.54178","CuKα","","0.055","0.0529","","","0.1341","0.1359","","","","","","1.081","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2105725","18.025","0.016","7.184","0.006","11.906","0.011","90","","90","","90","","1542","2","100","2","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C17 H11.5 Co N O5.25 -","- C17 H11 Co N O5.25 -","- C68 H44 Co4 N4 O21 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","0.71073","MoKα","","0.0992","0.0896","","","0.154","0.1585","","","","","","1.113","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105726","12.9936","0.0008","17.9026","0.0008","7.1797","0.0004","90","","116.294","0.008","90","","1497.33","0.17","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H13 Co N O5 -","- C19 H13 Co N O5 -","- C76 H52 Co4 N4 O20 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","1.54184","CuKα","","0.0443","0.0391","","","0.0959","0.0997","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105727","6.21","0.0008","9.7294","0.0013","9.2163","0.0013","90","","98.019","0.006","90","","551.4","0.13","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H2 F8 N2 -","- C12 H2 F8 N2 -","- C24 H4 F16 N4 -","2","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0379","0.032","","","0.0962","0.1035","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105728","21.14","0.003","10.0766","0.0016","9.5589","0.0015","90","","111.347","0.012","90","","1896.5","0.5","103","2","103","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C14 H6 F8 I2 N2 O S -","- C14 H6 F8 I2 N2 O S -","- C56 H24 F32 I8 N8 O4 S4 -","4","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0399","0.027","","","0.0579","0.065","","","","","","1.076","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105729","5.9388","0.001","8.293","0.002","22.16","0.004","90","","95.371","0.012","90","","1086.6","0.4","103","2","103","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 F8 I2 N4 -","- C22 H8 F8 I2 N4 -","- C44 H16 F16 I4 N8 -","2","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0318","0.0235","","","0.0466","0.0495","","","","","","1.059","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105730","5.9758","0.0006","13.998","0.002","21.989","0.003","80.264","0.012","88.694","0.012","81.381","0.012","1792.4","0.4","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H26 F8 I2 N4 O2 -","- C40 H26 F8 I2 N4 O2 -","- C80 H52 F16 I4 N8 O4 -","2","1","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0457","0.032","","","0.0684","0.0734","","","","","","1.073","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105731","13.074","0.008","9.185","0.005","12.652","0.008","90","","109.33","0.06","90","","1433.7","1.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H15 F3 N2 S -","- C14 H15 F3 N2 S -","- C56 H60 F12 N8 S4 -","4","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.2773","0.0745","","","0.1914","0.2209","","","","","","0.873","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105732","7.586","0.001","10.088","0.002","16.566","0.004","90","","91.41","0.03","90","","1267.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 F N2 S -","- C13 H15 F N2 S -","- C52 H60 F4 N8 S4 -","4","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.1079","0.04","","","0.116","0.127","","","","","","0.984","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105733","8.7377","0.0002","14.1088","0.0003","20.83","0.0005","90","","90","","90","","2567.89","0.1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H18 N2 S -","- C14 H18 N2 S -","- C112 H144 N16 S8 -","8","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.0357","0.0328","","","0.0823","0.0853","","","","","","1.079","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105734","11.2247","0.0004","8.366","0.0003","21.5073","0.0008","90","","97.265","0.002","90","","2003.45","0.13","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 O10.25 -","- C17 H20 O10.25 -","- C68 H80 O41 -","4","1","BI5023","Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger","Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures","Acta Crystallographica Section B","2014","70","1","126","131","10.1107/S2052520613031727","","","0.71073","MoKα","","0.0883","0.0739","","","0.2386","0.2544","","","","","","1.123","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105735","11.4634","0.0008","8.5336","0.0007","21.6678","0.0016","90","","99.58","0.002","90","","2090.1","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H22 O10.5 -","- C18 H22 O10.5 -","- C72 H88 O42 -","4","1","BI5023","Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger","Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures","Acta Crystallographica Section B","2014","70","1","126","131","10.1107/S2052520613031727","","","0.71073","MoKα","","0.1152","0.0994","","","0.3282","0.3528","","","","","","1.541","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105736","4.8645","0.0004","13.054","0.0011","15.508","0.0014","90","","90","","90","","984.78","0.15","100","1","100","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H10 B2 O2 -","- C12 H10 B2 O2 -","- C48 H40 B8 O8 -","4","1","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.1131","0.0814","","","0.1949","0.2204","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105737","17.909","0.006","3.779","0.0001","17.355","0.003","90","","117.51","0.04","90","","1041.7","0.5","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H8 B2 F2 O2 -","- C12 H8 B2 F2 O2 -","- C48 H32 B8 F8 O8 -","4","1","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.064","0.0426","","","0.111","0.1241","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105738","7.3645","0.001","3.8696","0.0006","20.125","0.003","90","","97.543","0.014","90","","568.55","0.15","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 B2 Cl2 O2 -","- C12 H8 B2 Cl2 O2 -","- C24 H16 B4 Cl4 O4 -","2","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.1405","0.0644","","","0.1342","0.1645","","","","","","0.992","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105739","8.988","0.003","3.905","0.0008","16.841","0.005","90","","96.11","0.03","90","","587.7","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 B2 Br2 O2 -","- C12 H8 B2 Br2 O2 -","- C24 H16 B4 Br4 O4 -","2","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.0486","0.0406","","","0.1031","0.1067","","","","","","1.062","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105740","24.719","0.002","24.719","0.002","4.6681","0.0004","90","","90","","120","","2470.2","0.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C8 H6 B2 O2 S2 -","- C8 H6 B2 O2 S2 -","- C72 H54 B18 O18 S18 -","9","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.0579","0.0533","","","0.19","0.1933","","","","","","1.293","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105741","6.667","0.005","10.495","0.005","11.977","0.005","110.773","0.005","99.693","0.005","100.335","0.005","745.9","0.7","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H10 Cl2 Li N2 O5 -","- C11 H10 Cl2 Li N2 O5 -","- C22 H20 Cl4 Li2 N4 O10 -","2","1","BI5007","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","","0.1","","","","0.3103","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105742","6.5088","0.0002","18.1788","0.0006","9.6194","0.0002","90","","90","","90","","1138.19","0.06","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","RbDDQx2H2O","","","- C8 H4 Cl2 N2 O4 Rb -","- C8 H4 Cl2 N2 O4 Rb -","- C32 H16 Cl8 N8 O16 Rb4 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0441","0.0419","","","0.1165","0.119","","","","","","1.032","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105743","6.4217","0.0002","18.0295","0.0006","9.574","0.0002","90","","90","","90","","1108.48","0.06","120","2","120","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","RbDDQx2H2O","","","- C8 H4 Cl2 N2 O4 Rb -","- C8 H4 Cl2 N2 O4 Rb -","- C32 H16 Cl8 N8 O16 Rb4 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0428","0.0413","","","0.1168","0.1182","","","","","","1.12","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105744","6.6462","0.0001","18.2212","0.0003","9.7758","0.0002","90","","90","","90","","1183.87","0.04","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","CsDDQx2H2O","","","- C8 H4 Cl2 Cs N2 O4 -","- C8 H4 Cl2 Cs N2 O4 -","- C32 H16 Cl8 Cs4 N8 O16 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0373","0.0365","","","0.0918","0.0926","","","","","","1.066","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105745","6.5601","0.0003","18.152","0.001","9.7345","0.0004","90","","90","","90","","1159.17","0.1","120","2","120","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","CsDDQx2H2O","","","- C8 H4 Cl2 Cs N2 O4 -","- C8 H4 Cl2 Cs N2 O4 -","- C32 H16 Cl8 Cs4 N8 O16 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0609","0.0589","","","0.1568","0.1591","","","","","","1.056","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105746","7.2598","0.0011","10.2744","0.0015","27.997","0.004","90","","90","","90","","2088.3","0.5","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","- C88 H104 N16 O16 -","4","1","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0503","0.0485","","","0.1082","0.1092","","","","","","1.131","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105747","9.9568","0.0017","12.914","0.002","20.203","0.004","90","","95.734","0.003","90","","2584.7","0.8","110","2","110","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C56 H62 N12 O8 -","- C56 H62 N12 O8 -","- C112 H124 N24 O16 -","2","1","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0763","0.0712","","","0.1733","0.1777","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105748","9.9407","0.001","12.9624","0.0013","20.247","0.002","90","","95.928","0.002","90","","2595","0.4","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C56 H62 N12 O8 -","- C56 H62 N12 O8 -","- C112 H124 N24 O16 -","2","0.5","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0604","0.0489","","","0.1121","0.1173","","","","","","1.121","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105749","8.522","0.0002","12.291","0.0003","14.309","0.0004","90","","90","","90","","1498.78","0.07","173","2","173","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","(N-(2,6-difluorophenyl)formamide).(N-(2,6-dichlorophenyl)formamide) 0.73:0.27","","- C7 H5 Cl1.46 F0.54 N O -","- C7 H5 Cl1.456 F0.544 N O -","- C56 H40 Cl11.648 F4.352 N8 O8 -","8","1","GP5066","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0379","0.0359","","","0.089","0.0899","","","","","","1.254","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105750","8.5073","0.0012","13.093","0.002","14.448","0.002","90","","90","","90","","1609.3","0.4","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(N-(2,6-dichlorophenyl)formamide).(N-(2,6-dimethylphenyl)formamide) 0.48:0.52","","- C8.03 H8.1 Cl0.97 N O -","- C8.032 H8.096 Cl0.968 N O -","- C64.256 H64.768 Cl7.744 N8 O8 -","8","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0835","0.0449","","","0.1157","0.1544","","","","","","0.857","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105751","9.208","0.0001","13.142","0.0002","14.617","0.0003","90","","90","","90","","1768.83","0.05","123","2","123","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(N-(2,6-dichlorophenyl)thioamide).(N-(2,6-dimethylphenyl)thioamide) 0.11:0.89","","- C8.78 H10.35 Cl0.22 N S -","- C8.782 H10.346 Cl0.218 N S -","- C70.256 H82.768 Cl1.744 N8 S8 -","8","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0432","0.0347","","","0.0919","0.0967","","","","","","1.065","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105752","9.022","0.001","9.003","0.0009","16.005","0.0016","90","","103.17","0.005","90","","1265.8","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(N-(2,6-diisopropylphenyl)formamide). (N-(2,6-diisopropylphenyl)thioamide) 0.54:0.46","","- C13 H19 N O0.5 S0.5 -","- C13 H19 N O0.536 S0.464 -","- C52 H76 N4 O2.144 S1.856 -","4","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.1116","0.065","","","0.1807","0.2002","","","","","","1.115","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105753","7.368","0.002","13.121","0.004","16.247","0.004","90","","90","","90","","1570.7","0.7","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H13 Cl N4 O6 S2 -","- C13 H13 Cl N4 O6 S2 -","- C52 H52 Cl4 N16 O24 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0381","0.0367","","","0.096","0.107","","","","","","1.135","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105754","7.6531","0.001","13.2192","0.0016","16.148","0.002","90","","90","","90","","1633.7","0.4","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H14 Cl N5 O5 S2 -","- C13 H14 Cl N5 O5 S2 -","- C52 H56 Cl4 N20 O20 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0348","0.0336","","","0.0899","0.1004","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105755","17.857","0.007","10.363","0.004","14.548","0.005","90","","96.459","0.004","90","","2675","1.7","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H24 Cl2 N8 O10 S4 -","- C18 H24 Cl2 N8 O10 S4 -","- C72 H96 Cl8 N32 O40 S16 -","4","0.5","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0286","0.0275","","","0.0744","0.0753","","","","","","1.092","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105756","12.7042","0.0013","10.8626","0.0007","18.5745","0.0018","90","","110.905","0.006","90","","2394.6","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H22 Cl N5 O8 S2 -","- C21 H22 Cl N5 O8 S2 -","- C84 H88 Cl4 N20 O32 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0512","0.0443","","","0.1205","0.1392","","","","","","1.13","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105757","25.8297","0.001","8.756","0.0003","17.7432","0.0007","90","","99.951","0.002","90","","3952.5","0.3","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C3 H19 F N O18 P3 U2 -","- C3 H9 F N O18 P3 U2 -","- C24 H72 F8 N8 O144 P24 U16 -","8","1","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0322","0.0256","","","0.056","0.0585","","","","","","1.061","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105758","10.9522","0.0013","6.4691","0.0007","9.2802","0.001","90","","96.333","0.009","90","","653.5","0.13","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H10 O8 P2 U -","- C8 H10 O8 P2 U -","- C16 H20 O16 P4 U2 -","2","0.5","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0795","0.0339","","","0.0513","0.0598","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105759","8.7982","0.0003","11.8876","0.0004","12.6446","0.0004","95.219","0.002","106.752","0.002","96.98","0.002","1245.89","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H28 O20 P3 U1.5 -","- C9 H27 O20 P3 U1.5 -","- C18 H54 O40 P6 U3 -","2","1","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0267","0.0205","","","0.0393","0.0414","","","","","","1.076","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105760","10.3947","0.0003","17.5546","0.0005","47.27","0.0014","90","","91.321","0.002","90","","8623.3","0.4","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","18-crown-6/bis(4-aminobenzoic acid)","","- C26 H38 N2 O10 -","- C26 H38 N2 O10 -","- C312 H456 N24 O120 -","12","3","BI5005","Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.","Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section B","2014","70","1","132","140","10.1107/S2052520613026036","","","0.71073","MoKα","","0.1236","0.0732","","","0.1679","0.1987","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105761","7.6055","0.0002","16.0157","0.0004","16.4476","0.0004","73.156","0.002","85.54","0.002","89.562","0.001","1911.45","0.09","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","18-crown-6/4-aminobenzoic acid/bis(3,5-dinitrobenzoic acid)","","- C33 H39 N5 O20 -","- C33 H39 N5 O20 -","- C66 H78 N10 O40 -","2","1","","Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.","Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section B","2014","70","1","132","140","10.1107/S2052520613026036","","","0.71073","MoKα","","0.0958","0.0466","","","0.0947","0.1119","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105762","11.8719","0.0004","14.1629","0.0005","21.9663","0.0007","90","","95.342","0.001","90","","3677.4","0.2","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C34 H36 N6 Ni O8 S2 -","- C34 H36 N6 Ni O8 S2 -","- C136 H144 N24 Ni4 O32 S8 -","4","2","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0396","0.0301","","","0.0671","0.072","","","","","","0.964","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105763","11.8991","0.0003","51.4066","0.0012","14.1366","0.0003","90","","99.498","0.001","90","","8528.7","0.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C30 H28 N6 Ni O8 S2 -","- C30 H28 N6 Ni O8 S2 -","- C300 H280 N60 Ni10 O80 S20 -","10","2.5","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0691","0.05","","","0.1203","0.1274","","","","","","1.068","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105764","8.9345","0.0003","20.8306","0.0006","11.1406","0.0003","90","","90.66","0.001","90","","2073.25","0.11","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C50 H36 N6 Ni O4 S2 -","- C50 H36 N6 Ni O4 S2 -","- C100 H72 N12 Ni2 O8 S4 -","2","0.5","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0293","0.0268","","","0.0696","0.0715","","","","","","0.884","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105765","22.076","0.003","14.793","0.0018","45.863","0.006","90","","93.501","0.003","90","","14950","3","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C86 H96 Ag22 F48 O44 S12 -","- C86 H96 Ag22 F48 O44 S12 -","- C344 H384 Ag88 F192 O176 S48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.1116","0.0764","","","0.1812","0.1999","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105766","21.9927","0.0013","14.8488","0.0013","45.797","0.003","90","","93.937","0.002","90","","14920.4","1.9","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C89 H102 Ag22 F48 O44 S12 -","- C89 H102 Ag22 F48 O44 S12 -","- C356 H408 Ag88 F192 O176 S48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0703","0.0638","","","0.1589","0.1641","","","","","","1.143","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105767","17.8567","0.0017","21.007","0.002","16.044","0.003","90","","117.802","0.001","90","","5323.6","1.2","173","2","173","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C32 H42 Ag7 F15 O15 S5 -","- C32 H42 Ag7 F15 O15 S5 -","- C128 H168 Ag28 F60 O60 S20 -","4","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0883","0.0658","","","0.1547","0.1653","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105768","13.435","0.0015","13.8806","0.0015","16.3609","0.0018","110.194","0.002","106.492","0.002","104.003","0.002","2542.2","0.5","173","2","173","2","","","","","","","","6","P 1","P 1","1","","","","- C31 H38 Ag7 F15 O14 S4 -","- C31 H38 Ag7 F15 O14 S4 -","- C62 H76 Ag14 F30 O28 S8 -","2","2","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0902","0.0865","","","0.2315","0.2351","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105769","23.394","0.002","13.9512","0.0012","10.792","0.0009","90","","102.214","0.001","90","","3442.5","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H12 Ag7 F15 O12 -","- C20 H12 Ag7 F15 O12 -","- C80 H48 Ag28 F60 O48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0492","0.0467","","","0.1224","0.1249","","","","","","1.068","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105770","8.9453","0.0009","24.902","0.003","14.4248","0.0016","90","","105.016","0.002","90","","3103.5","0.6","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C43 H25 Ag9 F27 N3 O18 -","- C43 H25 Ag9 F27 N3 O18 -","- C86 H50 Ag18 F54 N6 O36 -","2","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0382","0.0357","","","0.096","0.0982","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105771","12.427","0.003","14.132","0.003","16.384","0.006","96.481","0.005","108.935","0.005","115.229","0.004","2353.5","1.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H24 Ag7 F15 N4 O10 -","- C40 H24 Ag7 F15 N4 O10 -","- C80 H48 Ag14 F30 N8 O20 -","2","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.1064","0.0825","","","0.1984","0.214","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105772","16.861","0.006","24.431","0.009","26.723","0.01","90","","90","","90","","11008","7","173","2","173","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C26 H9 Ag11 Br2 F27 N O21 -","- C26 H9 Ag11 Br2 F27 N O21 -","- C208 H72 Ag88 Br16 F216 N8 O168 -","8","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0764","0.0546","","","0.1369","0.1537","","","","","","1.084","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105773","8.0917","0.0013","8.868","0.0012","10.115","0.002","86.994","0.017","73.002","0.016","68.172","0.015","643.1","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H17 Eu O11 -","- C7 H17 Eu O11 -","- C14 H34 Eu2 O22 -","2","1","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.71073","MoKα","","0.0265","0.0235","","","0.0578","0.0593","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105774","17.4543","0.0019","7.8087","0.0006","14.9761","0.0018","90","","90","","90","","2041.2","0.4","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C7 H11 Eu O8 -","- C7 H11 Eu O8 -","- C56 H88 Eu8 O64 -","8","2","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.7107","MoKα","","0.0664","0.0634","","","0.1621","0.1666","","","","","","1.139","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105775","14.1085","0.0003","7.7825","0.0002","18.0083","0.0004","90","","90","","90","","1977.3","0.08","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C7 H11 Eu O8 -","- C7 H11 Eu O8 -","- C56 H88 Eu8 O64 -","8","1","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.71073","MoKα","","0.0323","0.0291","","","0.072","0.074","","","","","","1.134","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105776","14.607","0.0004","12.0315","0.0003","20.9654","0.0007","90","","90","","90","","3684.55","0.18","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H8 I2 N2 S6 -","- C12 H8 I2 N2 S6 -","- C96 H64 I16 N16 S48 -","8","1","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0386","0.0301","","","0.0595","0.0625","","","","","","1.072","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105777","17.3371","0.0005","12.6274","0.0004","6.3276","0.0002","90","","90","","90","","1385.25","0.07","150","2","150","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C8 H4 I2 S6 -","- C8 H4 I2 S6 -","- C32 H16 I8 S24 -","4","0.5","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0231","0.0219","","","0.0426","0.043","","","","","","1.118","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105778","4.8311","0.0002","12.0457","0.0004","16.6577","0.0006","91.128","0.002","92.95","0.002","94.213","0.002","965.21","0.06","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","1","0.5","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0615","0.0354","","","0.073","0.0818","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105779","11.003","0.0004","12.7689","0.0004","14.9201","0.0005","104.906","0.002","106.449","0.002","95.863","0.002","1907.83","0.12","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","- C56 H16 F8 I8 N8 S24 -","2","1","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0969","0.0571","","","0.1406","0.1617","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105780","8.4853","0.0002","13.424","0.0003","14.8856","0.0004","111.725","0.0016","92.8464","0.0015","93.5278","0.0009","1567.35","0.07","293","","293","","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid co-crystal","","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C60 H68 N20 O16 -","4","2","BI5010","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.03379","Synchrotron","","","","","","","","","0.003","1.894","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105781","14.53798","0.00014","11.0793","0.00008","10.02456","0.00007","90","","90","","90","","1614.66","0.02","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","caffeine:anthranilic acid co-crystal","","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C60 H68 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.03379","Synchrotron","","","","","","","","","0.002","1.296","","","","","","","has coordinates,has Fobs","209314","2020-10-21","18:00:00",""
"2105782","12.439","0.0002","13.1409","0.0002","13.2251","0.0003","69.439","0.001","80.418","0.001","63.557","0.001","1812.17","0.06","180","2","180","2","","","","","","","","5","P -1","-P 1","2","caffeine:anthranilic acid hemichlorobenzene","","","- C36 H39 Cl N10 O8 -","- C36 H39 Cl N10 O8 -","- C72 H78 Cl2 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.105","0.0435","","","0.1033","0.111","","","","","","0.892","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105783","12.569","0.003","13.409","0.003","13.269","0.003","68.991","0.004","80.215","0.005","64.007","0.004","1876.3","0.8","293","","293","","","","","","","","","5","P -1","-P 1","2","caffeine:anthranilic acid hemibromobenzene","","","- C36 H39 Br N10 O8 -","- C36 H39 Br N10 O8 -","- C72 H78 Br2 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.016","1.47","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105784","12.475","0.009","13.488","0.009","13.316","0.009","68.318","0.011","79.948","0.016","64.124","0.011","1873","2","293","","293","","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid hemitoluene","","","- C37 H42 N10 O8 -","- C37 H42 N10 O8 -","- C74 H84 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.007","1.104","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105785","6.7113","0.0003","13.5803","0.0006","23.579","0.002","87.1","0.002","88.572","0.002","86.065","0.002","2140.7","0.2","180","2","180","2","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid mono toluene","","","- C22 H25 N5 O4 -","- C22 H25 N5 O4 -","- C88 H100 N20 O16 -","4","2","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1682","0.1329","","","0.3294","0.3598","","","","","","1.357","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105786","13.8492","0.0003","6.789","0.0002","23.396","0.0007","90","","92.26","0.001","90","","2198.03","0.1","180","2","180","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","caffeine:anthranilic acid mono o-xylene","","","- C23 H27 N5 O4 -","- C23 H27 N5 O4 -","- C92 H108 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1708","0.1274","","","0.4121","0.4355","","","","","","1.547","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105787","6.8474","0.0008","13.431","0.002","14.44","0.003","77.009","0.003","86.596","0.004","88.687","0.008","1291.7","0.4","180","2","180","2","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid sesqui p-xylene","","","- C27 H32 N5 O4 -","- C27 H32 N5 O4 -","- C54 H64 N10 O8 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1407","0.0857","","","0.1983","0.2259","","","","","","0.974","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105788","10.2641","0.0002","26.9469","0.0007","11.9845","0.0003","90","","103.547","0.002","90","","3222.52","0.13","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","caffeine:anthranilic acid monohydrate","","","- C15 H19 N5 O5 -","- C15 H19 N5 O5 -","- C120 H152 N40 O40 -","8","2","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1233","0.0564","","","0.1394","0.1632","","","","","","0.959","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105789","6.5769","0.001","21.905","0.003","11.0496","0.0016","90","","112.912","0.006","90","","1466.3","0.4","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","theobromine:anthranilic acid co-crystal","","","- C14 H15 N5 O4 -","- C14 H15 N5 O4 -","- C56 H60 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.023","3.722","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105792","7.0685","0.0004","19.792","0.0005","23.4724","0.0006","90","","95.372","0.004","90","","3269.4","0.2","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","K9 S8 O33 H9","","","- H9 K9 O33 S8 -","- H9.0001 K9 O33 S8 -","- H36.0004 K36 O132 S32 -","4","1","BP5061","Makarova, Irina; Grebenev, Vadim; Dmitricheva, Elena; Dolbinina, Valentina; Chernyshov, Dmitry","<i>M~m~</i>H~<i>n~</i>(<i>X</i>O~4~)~(<i>m~+{ıt n</i>)/2} crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K~9~H~7~(SO~4~)~8~·H~2~O crystals ‒ a new representative of the family of solid acid conductors","Acta Crystallographica Section B","2014","70","2","218","226","10.1107/S2052520613029892","","","0.696","synchrotron","","0.032","0.032","","","0.0463","0.0463","","","","","","2.99","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105793","7.1474","0.0003","19.7761","0.0004","23.2542","0.0005","90","","90","","90","","3286.93","0.17","405","","405","","","","","","","","","4","P c a n","-P 2n 2c","60","K9 S8 O32 H7","","","- H7 K9 O32 S8 -","- H7 K9.5688 O32 S8 -","- H28 K38.2752 O128 S32 -","4","0.5","BP5061","Makarova, Irina; Grebenev, Vadim; Dmitricheva, Elena; Dolbinina, Valentina; Chernyshov, Dmitry","<i>M~m~</i>H~<i>n~</i>(<i>X</i>O~4~)~(<i>m~+{ıt n</i>)/2} crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K~9~H~7~(SO~4~)~8~·H~2~O crystals ‒ a new representative of the family of solid acid conductors","Acta Crystallographica Section B","2014","70","2","218","226","10.1107/S2052520613029892","","","0.696","synchrotron","","0.0385","0.0385","","","0.048","0.048","","","","","","4.69","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105794","3.8114","0.0003","3.8712","0.0003","11.6824","0.0007","90","","90","","90","","172.37","0.02","293","2","293","2","","","","","","","","5","P m m m","-P 2 2","47","","","","- Ba2 Ca0.07 Cu3 O6.85 Y0.93 -","- Ba2 Ca0.07 Cu3 O6.85 Y0.935 -","- Ba2 Ca0.07 Cu3 O6.85 Y0.935 -","1","0.125","BP5058","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0333","0.0318","","","0.081","0.0825","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105795","3.838","0.0002","3.8735","0.0002","11.6947","0.0005","90","","90","","90","","173.859","0.015","293","2","293","2","","","","","","","","6","P m m m","-P 2 2","47","","","","- Al0.06 Ba2 Ca0.06 Cu2.94 O6.81 Y0.94 -","- Al0.06 Ba2 Ca0.06 Cu2.943 O6.81 Y0.935 -","- Al0.06 Ba2 Ca0.06 Cu2.943 O6.81 Y0.935 -","1","0.125","","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0189","0.0182","","","0.0501","0.0505","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105796","3.8595","0.0002","3.8595","0.0002","11.6456","0.0008","90","","90","","90","","173.47","0.017","293","2","293","2","","","","","","","","6","P 4/m m m","-P 4 2","123","","","","- Al0.3 Ba1.92 Ca0.2 Cu2.7 O6.76 Y0.88 -","- Al0.31 Ba1.928 Ca0.2 Cu2.695 O6.76 Y0.884 -","- Al0.31 Ba1.928 Ca0.2 Cu2.695 O6.76 Y0.884 -","1","0.0625","","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0164","0.0158","","","0.0384","0.0387","","","","","","1.381","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105797","3.7601","0.0001","11.2911","0.0003","14.6877","0.0004","90","","90","","90","","623.58","0.03","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","pyrazine-2-carboxyamide","","","- C6 H7 N3 O -","- C6 H7 N3 O -","- C24 H28 N12 O4 -","4","1","GW5026","Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study","Acta Crystallographica Section B","2014","70","2","331","341","10.1107/S2052520613033209","","","0.71073","MoKα","","0.0214","0.0145","","","0.016","0.0172","","","","","","1.02","","","","has coordinates,has Fobs","192335","2020-10-21","18:00:00",""
"2105798","4.2651","0.0004","4.2651","0.0004","21.929","0.003","90","","90","","120","","345.47","0.07","299.9","0.2","299.9","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium Lanthanum sulfide","","- K La S2 -","- K La S2 -","- K3 La3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0279","0.0278","","","0.0734","0.0734","","","","","","2.03","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105799","4.1925","0.0003","4.1925","0.0003","21.892","0.0014","90","","90","","120","","333.24","0.04","301.5","0.3","301.5","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium praseodym sulfide","","- K Pr S2 -","- K Pr S2 -","- K3 Pr3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0206","0.0164","","","0.0526","0.0555","","","","","","1.78","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105800","4.0981","0.0003","4.0981","0.0003","21.8212","0.0015","90","","90","","120","","317.38","0.04","302.1","0.19","302.1","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium europium sulfide","","- Eu K S2 -","- Eu K S2 -","- Eu3 K3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0102","0.0102","","","0.0247","0.0247","","","","","","0.9","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105801","4.0715","0.0007","4.0715","0.0007","21.901","0.004","90","","90","","120","","314.42","0.1","302.58","","302.58","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium gadolinium sulfide","","- Gd K S2 -","- Gd K S2 -","- Gd3 K3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0353","0.0346","","","0.0924","0.0926","","","","","","2.88","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105802","3.949","0.0004","3.949","0.0004","21.871","0.003","90","","90","","120","","295.37","0.06","301","","301","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium lutetium sulphide","","- K Lu S2 -","- K Lu S2 -","- K3 Lu3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0236","0.0236","","","0.0555","0.0555","","","","","","1.85","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105803","4.0216","0.0005","4.0216","0.0005","21.884","0.004","90","","90","","120","","306.52","0.08","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","Potassium yttrium sulfide","","","- K S2 Y -","- K S2 Y -","- K3 S6 Y3 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0205","0.0197","","","0.0494","0.0499","","","","","","1.45","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105804","4.0444","0.0003","4.0444","0.0003","22.8267","0.0016","90","","90","","120","","323.36","0.04","301.5","","301.5","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Rubidium yttrium sulfide","","- Rb S2 Y -","- Rb S2 Y -","- Rb3 S6 Y3 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0386","0.0346","","","0.086","0.0977","","","","","","2.98","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105805","5.8766","0.0007","5.8766","0.0007","5.8766","0.0007","90","","90","","90","","202.95","0.04","301","2","301","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Sodium lanthanum sulfide","","- La Na S2 -","- La Na S2 -","- La2 Na2 S4 -","2","0.0104167","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.012","0.012","","","0.0284","0.0284","","","","","","1.48","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105806","12.8297","0.0002","12.8297","0.0002","57.286","0.001","90","","90","","120","","8166.1","0.2","300","2","300","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Fe13 Zn126 -","- Fe13 Zn126 -","- Fe52 Zn504 -","4","0.166667","DK5020","Okamoto, Norihiko L.; Tanaka, Katsushi; Yasuhara, Akira; Inui, Haruyuki","Structure refinement of the δ~1<i>p~</i> phase in the Fe‒Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy","Acta Crystallographica Section B","2014","70","2","275","282","10.1107/S2052520613034410","","","0.3545","Synchrotron","","0.0387","0.0314","","","0.1197","0.1272","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105807","11.587","0.0003","8.7174","0.0002","14.8813","0.0004","90","","115.147","0.0013","90","","1360.67","0.06","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Xylazine hydrochloride A form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.037","1.34","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105808","12.45","0.0005","11.6223","0.0005","9.3622","0.0004","90","","97.41","0.003","90","","1343.37","0.1","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Xylazine hydrochloride Z form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.001","1.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105809","12.1155","0.0013","8.3857","0.0007","13.5322","0.0015","90","","94.921","0.006","90","","1369.8","0.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Xylazine hydrochloride X form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.011","1.32","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105810","2.7679","","4.7942","","4.3864","","90","","90","","90","","58.207","","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Li Zn3.175 -","- Li0.958 Zn3.042 -","- Li0.958 Zn3.042 -","1","0.0625","BP5054","Pavlyuk, Volodymyr; Chumak, Ihor; Akselrud, Lev; Lidin, Sven; Ehrenberg, Helmut","LiZn~4{-~<i>x</i>} (<i>x</i> = 0.825) as a (3+1)-dimensional modulated derivative of hexagonal close packing","Acta Crystallographica Section B","2014","70","2","212","217","10.1107/S2052520613030709","","x-ray","0.71069","MoKα","","0.0693","0.0623","","","0.0875","0.088","","","","3.96","3.96","3.7","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105811","16.70954","0.00081","12.37731","0.00046","13.21351","0.00047","90","","101.642","0.0029","90","","2676.59","0.19","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","loperamide hydrochloride anhydrate","4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinebutyramide hydrochloride","","- C29 H34 Cl2 N2 O2 -","- C29 H34 Cl2 N2 O2 -","- C116 H136 Cl8 N8 O8 -","4","1","OG5067","Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.","Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions","Acta Crystallographica Section B","2014","70","2","347","359","10.1107/S2052520613033994","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.03","2.254","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105812","20.14922","0.00038","23.95453","0.0005","8.85344","0.00021","90","","90","","90","","4273.25","0.16","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Clarithromycin","6-O-Methylerythromycin A","","- C38 H69 N O13 -","- C38 H69 N O13 -","- C152 H276 N4 O52 -","4","1","OG5067","Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.","Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions","Acta Crystallographica Section B","2014","70","2","347","359","10.1107/S2052520613033994","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.008","1.535","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105813","5.4353","0.0001","5.4353","0.0001","10.8464","0.0003","90","","90","","90","","320.43","0.012","293","","293","","","","","","","","","4","I -4 2 m","I -4 2","121","","","","- Cu2 S4 Sn Zn -","- Cu2 S4 Sn Zn -","- Cu4 S8 Sn2 Zn2 -","2","0.125","DK5022","Lafond, Alain; Choubrac, Léo; Guillot-Deudon, Catherine; Fertey, Pierre; Evain, Michel; Jobic, Stéphane","X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu~2~ZnSnS~4~ compound","Acta Crystallographica Section B","2014","70","2","390","394","10.1107/S2052520614003138","","","0.66842","","","0.0294","0.0294","","0.0741","0.0741","","","","1.6","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105816","8.3471","0.001","8.3471","0.001","16.809","0.006","90","","90","","90","","1171.2","0.5","","","293","2","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Al28 Si20 U16 -","- Al7 Si5 U4 -","- Al28 Si20 U16 -","4","0.125","HW5030","Rafailov, Gennady; Dahan, Isaac; Meshi, Louisa","New ordered phase in the quasi-binary UAl~3~‒USi~3~ system","Acta Crystallographica Section B","2014","70","3","580","585","10.1107/S2052520614003801","","","1.5406","","","0.0332","0.0321","","","0.1459","0.1899","","","","","","2.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105817","3.6173","0.0003","6.7413","0.0005","22.4625","0.0016","90","","92.395","0.004","90","","547.28","0.07","100","2","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","pyrazine-2-carboxyamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study","Acta Crystallographica Section B","2014","70","3","568","579","10.1107/S205252061303388X","","","0.71073","MoKα","","0.0573","0.0381","","","0.016","0.0798","","","","","","1.9999","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105818","10.9169","0.0009","33.039","0.003","7.9038","0.0006","90","","90","","90","","2850.8","0.4","296","2","296","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","BMS-927711-0.5H2SO4 H1.5-1 sesquihydrate CGRP","","- C28 H32 F2 N6 O6.5 S0.5 -","- C28 H32 F2 N6 O6.5 S0.5 -","- C112 H128 F8 N24 O26 S2 -","4","1","WF5109","Chan, E. J.; Gao, Q.; Dabros, M.","Understanding the structure details when drying hydrate crystals of pharmaceuticals ‒ interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal","Acta Crystallographica Section B","2014","70","3","555","567","10.1107/S2052520614005125","","","1.54178","CuKα","","0.0417","0.0376","","","0.0975","0.1","","","","","","1.042","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105819","14.895","0.003","8.106","0.003","13.285","0.003","90","","90","","90","","1604","0.8","150","2","150","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.134","0.0831","","","0.1377","0.1487","","","","","","1.242","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105820","14.895","0.003","8.122","0.003","13.288","0.003","90","","90","","90","","1607.5","0.8","187","2","187","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2293","0.1664","","","0.2593","0.2807","","","","","","1.346","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105821","15.782","0.003","8.424","0.003","13.32","0.003","90","","90","","90","","1770.9","0.8","210","2","210","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2284","0.1581","","","0.2352","0.2608","","","","","","1.385","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105822","15.782","0.003","8.235","0.003","13.319","0.003","90","","90","","90","","1731","0.8","240","2","240","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1872","0.1283","","","0.1888","0.2068","","","","","","1.283","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105823","15.78","0.003","8.25","0.003","13.35","0.003","90","","90","","90","","1738","0.8","260","2","260","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1422","0.079","","","0.1361","0.1547","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105824","14.895","0.003","8.125","0.003","13.286","0.003","90","","90","","90","","1607.9","0.8","200","2","200","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.246","0.1715","","","0.3088","0.3368","","","","","","1.359","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105825","15.782","0.003","8.235","0.003","13.325","0.003","90","","90","","90","","1731.8","0.8","250","2","250","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2171","0.1916","","","0.337","0.3464","","","","","","1.544","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105826","15.782","0.003","8.262","0.003","13.35","0.003","90","","90","","90","","1740.7","0.8","280","2","280","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2113","0.1685","","","0.2455","0.259","","","","","","1.514","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105827","15.782","0.003","8.229","0.003","13.304","0.003","90","","90","","90","","1727.8","0.8","250","2","250","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2183","0.155","","","0.1785","0.194","","","","","","1.448","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105828","15.78","0.003","8.2","0.003","13.24","0.003","90","","90","","90","","1713.2","0.8","220","2","220","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2312","0.167","","","0.2841","0.3067","","","","","","1.404","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105829","15.782","0.0015","8.225","0.0015","13.298","0.0015","90","","90","","90","","1726.2","0.4","260","2","260","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1448","0.1002","","","0.1493","0.1614","","","","","","1.294","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105830","15.782","0.003","8.242","0.003","13.32","0.003","90","","90","","90","","1732.6","0.8","280","2","280","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2244","0.1724","","","0.2741","0.2931","","","","","","1.418","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105831","15.782","0.0015","8.243","0.0015","13.31","0.0015","90","","90","","90","","1731.5","0.4","290","2","290","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.167","0.114","","","0.1556","0.1683","","","","","","1.298","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105832","14.66658","0.00013","12.39497","0.00009","16.63509","0.00014","90","","90","","90","","3024.12","0.04","100","1","100","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0391","0.0287","","","0.0687","0.0739","","","","","","1.048","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105833","14.77158","0.00016","12.42598","0.00011","16.62769","0.00016","90","","90","","90","","3052.04","0.05","200.01","0.11","200.01","0.11","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0475","0.0318","","","0.0663","0.072","","","","","","1.061","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105834","14.92869","0.00016","12.49901","0.00011","16.58142","0.00015","90","","90","","90","","3093.99","0.05","293.01","0.12","293.01","0.12","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0481","0.0334","","","0.078","0.0846","","","","","","1.068","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105835","14.6452","0.0004","12.3672","0.0004","16.6648","0.0005","90","","90","","90","","3018.33","0.16","99.9","0.2","99.9","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.0969","0.0545","","","0.0977","0.1173","","","","","","1.066","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105836","14.7079","0.0005","12.3931","0.0004","16.6458","0.0005","90","","90","","90","","3034.14","0.17","160","2","160.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1198","0.0658","","","0.1331","0.1633","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105837","14.796","0.0005","12.4275","0.0004","16.6266","0.0005","90","","90","","90","","3057.25","0.17","220","2","220.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1255","0.0656","","","0.1206","0.1518","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105838","14.8837","0.0006","12.4554","0.0005","16.6018","0.0005","90","","90","","90","","3077.7","0.2","280","2","280.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1424","0.0738","","","0.1551","0.1932","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105839","14.9204","0.0006","12.4737","0.0005","16.5884","0.0006","90","","90","","90","","3087.3","0.2","300","2","300.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1369","0.0662","","","0.1313","0.1662","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105840","14.9773","0.0006","12.5017","0.0005","16.5629","0.0006","90","","90","","90","","3101.3","0.2","320","2","320.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1516","0.0733","","","0.1545","0.1997","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105841","15.0401","0.0007","12.5366","0.0005","16.532","0.0006","90","","90","","90","","3117.1","0.2","340","2","340.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1549","0.0703","","","0.1501","0.1934","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105842","6.80762","0.00014","7.91478","0.00015","8.5849","0.00017","90","","90","","90","","462.561","0.016","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0388","0.0356","","","0.0921","0.0953","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105843","6.651","0.003","7.9179","0.0004","8.6122","0.0005","90","","90","","90","","453.5","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0692","0.0379","","","0.0743","0.0783","","","","","","0.916","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105844","6.192","0.003","7.8972","0.0004","8.6249","0.0005","90","","90","","90","","421.8","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0521","0.0309","","","0.0566","0.0587","","","","","","0.922","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105845","6","0.002","7.8498","0.0003","8.5198","0.0003","90","","90","","90","","401.27","0.14","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.057","0.038","","","0.0674","0.0708","","","","","","0.955","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105846","5.956","0.004","7.8277","0.0008","8.4702","0.0007","90","","90","","90","","394.9","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0724","0.0384","","","0.0625","0.0676","","","","","","0.857","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105847","5.923","0.002","7.786","0.003","8.3734","0.0004","90","","90","","90","","386.2","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0485","0.0308","","","0.055","0.0576","","","","","","0.912","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105848","5.918","0.002","7.7502","0.0004","8.2755","0.0004","90","","90","","90","","379.56","0.13","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0527","0.0341","","","0.0586","0.0609","","","","","","0.912","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105849","5.9522","0.0017","7.6818","0.0003","8.1087","0.0004","90","","90","","90","","370.76","0.11","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0485","0.0322","","","0.0547","0.0573","","","","","","0.91","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105850","5.9823","0.0017","7.6367","0.0003","7.9823","0.0004","90","","90","","90","","364.67","0.11","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0465","0.0309","","","0.052","0.0542","","","","","","0.905","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105851","6.0049","0.0019","7.5908","0.0004","7.888","0.0004","90","","90","","90","","359.55","0.12","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0596","0.0371","","","0.0628","0.0661","","","","","","0.944","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105852","14.5652","0.0016","6.8755","0.0006","6.1405","0.0005","90","","90","","90","","614.93","0.1","295","2","295","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0501","0.0371","","","0.0888","0.0942","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105853","14.486","0.007","6.7327","0.0004","5.9227","0.0003","90","","90","","90","","577.6","0.3","293","2","293","2","800000","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0543","0.0336","","","0.0659","0.0706","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105854","14.424","0.015","6.6545","0.0008","5.8227","0.0005","90","","90","","90","","558.9","0.6","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0483","0.0266","","","0.0577","0.0651","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105855","14.373","0.011","6.5671","0.0006","5.7306","0.0004","90","","90","","90","","540.9","0.4","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0453","0.0274","","","0.0571","0.0633","","","","","","1.095","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105856","14.289","0.018","6.4819","0.0008","5.6407","0.0006","90","","90","","90","","522.4","0.7","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.042","0.0268","","","0.0605","0.065","","","","","","1.084","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105857","14.227","0.014","6.4177","0.0006","5.5806","0.0005","90","","90","","90","","509.5","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0755","0.0456","","","0.1062","0.124","","","","","","1.186","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105858","4.106","0.001","12.899","0.003","26.001","0.005","90","","90","","90","","1377.1","0.5","295","2","295","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","ZB5043","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0894","0.0421","","","0.0508","0.0544","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105859","4.1264","0.0004","12.9505","0.0013","26.257","0.002","90","","90","","90","","1403.1","0.2","260","2","260","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.1148","0.0514","","","0.094","0.1141","","","","","","0.992","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105860","4.0412","0.0012","12.806","0.005","25.996","0.011","90","","90","","90","","1345.3","0.9","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0518","0.0331","","","0.0612","0.065","","","","","","0.85","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105861","7.837","0.002","15.258","0.003","11.706","0.002","90","","90","","90","","1399.8","0.5","295","2","295","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.099","0.0503","","","0.1329","0.1517","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105862","7.6473","0.001","15.155","0.0015","11.5909","0.0012","90","","90","","90","","1343.3","0.3","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0814","0.0541","","","0.127","0.1503","","","","","","1.399","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105863","7.8346","0.0019","15.27","0.004","11.684","0.003","90","","90","","90","","1397.8","0.6","250","2","250","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.1311","0.0548","","","0.1165","0.146","","","","","","0.992","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105864","15.5","0.003","9.794","0.002","21.689","0.005","90","","90.138","0.003","90","","3292.5","1.2","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","β-cyclodextrin DMF 12.5 hydrate","cycloheptaamylose dimethylformamide 12.5-hydrate","","- C45 H102 N O48.5 -","- C45 H94 N O48.5 -","- C90 H188 N2 O97 -","2","1","PS5033","Granero-García, Rubén; Fabbiani, Francesca P. A.","β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing","Acta Crystallographica Section B","2014","70","3","586","594","10.1107/S2052520614002285","","","0.71073","MoKα","","0.0737","0.0562","","","0.123","0.1297","","","","","","1.12","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105865","5.6634","0.0008","5.6634","0.0008","13.645","0.003","90","","90","","90","","437.65","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","ZB5041","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0467","0.0438","","","0.0979","0.0997","","","","","","1.114","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105866","5.6608","0.0008","5.6608","0.0008","13.625","0.003","90","","90","","90","","436.61","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.053","0.0425","","","0.097","0.1016","","","","","","1.151","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105867","5.589","0.0008","5.589","0.0008","13.55","0.003","90","","90","","90","","423.26","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0385","0.0283","","","0.059","0.0613","","","","","","1.127","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105868","5.5678","0.0014","5.5678","0.0014","13.514","0.004","90","","90","","90","","418.94","0.19","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0511","0.0429","","","0.1004","0.1038","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105869","5.498","0.0008","5.498","0.0008","13.334","0.003","90","","90","","90","","403.06","0.12","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0641","0.061","","","0.1721","0.1755","","","","","","1.188","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105870","12.7538","0.0005","22.3294","0.0009","15.0157","0.0006","90","","103.175","0.002","90","","4163.7","0.3","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C84 H88 Mg3 N4 O16 P6 -","- C84 H88 Mg3 N4 O16 P6 -","- C168 H176 Mg6 N8 O32 P12 -","2","0.5","RY5058","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.71073","MoKα","","0.0485","0.0358","","","0.0871","0.0945","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105871","9.7975","0.0002","5.79149","0.00016","25.7052","0.0007","90","","97.272","0.003","90","","1446.84","0.06","120","2","120","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 Ca N2 O6 P2 -","- C30 H34 Ca N2 O6 P2 -","- C60 H68 Ca2 N4 O12 P4 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.7107","MoKα","","0.0583","0.0391","","","0.084","0.095","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105872","9.7098","0.0017","5.8964","0.001","26.165","0.005","90","","97.635","0.002","90","","1484.7","0.5","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 N2 O6 P2 Sr -","- C30 H34 N2 O6 P2 Sr -","- C60 H68 N4 O12 P4 Sr2 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.7749","synchrotron","","0.0415","0.0303","","","0.0725","0.0785","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105873","9.6068","0.0007","6.0118","0.0004","26.6405","0.0019","90","","98.033","0.001","90","","1523.5","0.19","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 Ba N2 O6 P2 -","- C30 H34 Ba N2 O6 P2 -","- C60 H68 Ba2 N4 O12 P4 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.71073","MoKα","","0.0235","0.0176","","","0.039","0.0414","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105874","7.5626","0.0011","12.1894","0.0015","12.239","0.004","90","","90","","90","","1128.2","0.4","298","2","298","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0429","0.0384","","","0.0784","0.0817","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105875","7.3362","0.0008","11.9411","0.0011","11.864","0.003","90","","90","","90","","1039.3","0.3","298","2","298","2","1260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0428","0.0389","","","0.0934","0.0993","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105876","7.2357","0.0009","11.8141","0.0012","11.692","0.003","90","","90","","90","","999.5","0.3","298","2","298","2","2350000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0404","0.036","","","0.0789","0.0842","","","","","","1.14","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105877","7.152","0.002","11.695","0.002","11.553","0.004","90","","90","","90","","966.3","0.5","298","2","298","2","3600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0449","0.035","","","0.0645","0.0706","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105878","7.0777","0.0012","11.601","0.008","11.4241","0.001","90","","90","","90","","938","0.7","298","2","298","2","4250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.03","0.0294","","","0.0679","0.0681","","","","","","1.25","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105879","7.0624","0.0012","11.5835","0.0009","11.2892","0.0012","90","","90","","90","","923.5","0.2","298","2","298","2","4600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0416","0.0408","","","0.1021","0.1026","","","","","","1.14","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105880","7.0324","0.0008","11.5032","0.0011","11.223","0.003","90","","90","","90","","907.9","0.3","298","2","298","2","5350000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.071","0.0689","","","0.1664","0.1685","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105881","6.9416","0.0009","11.3535","0.0013","11.116","0.003","90","","90","","90","","876.1","0.3","298","2","298","2","7310000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0506","0.0479","","","0.1113","0.1143","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105882","6.9234","0.0009","11.3268","0.0011","11.089","0.002","90","","90","","90","","869.6","0.2","298","2","298","2","7680000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0432","0.0404","","","0.0968","0.0993","","","","","","1.12","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105883","7.5641","0.0014","12.24","0.002","12.266","0.002","90","","90","","90","","1135.6","0.3","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.71073","MoKα","","0.038","0.0363","","","0.0622","0.0628","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105884","7.548","0.0013","12.196","0.003","12.234","0.004","90","","90","","90","","1126.2","0.5","296","2","296","2","300000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0354","0.0295","","","0.0833","0.0955","","","","","","0.695","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105885","7.2928","0.0004","11.7947","0.0005","11.945","0.004","90","","90","","90","","1027.5","0.4","296","2","296","2","1630000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0426","0.0385","","","0.0933","0.0996","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105886","7.3491","0.0019","11.895","0.002","11.95","0.02","90","","90","","90","","1044.6","1.8","296","2","296","2","1640000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0393","0.0375","","","0.0932","0.0978","","","","","","0.67","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105887","7.241","0.003","11.781","0.004","11.964","0.019","90","","90","","90","","1020.6","1.7","296","2","296","2","2180000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.055","0.0481","","","0.116","0.129","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105888","7.1844","0.0005","11.6182","0.0009","11.803","0.003","90","","90","","90","","985.2","0.3","296","2","296","2","2880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0544","0.0527","","","0.141","0.148","","","","","","1.21","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105889","7.1597","0.0004","11.5646","0.0006","11.733","0.003","90","","90","","90","","971.5","0.3","296","2","296","2","3270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0361","0.0337","","","0.0706","0.0718","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105890","7.1263","0.0005","11.5122","0.001","11.709","0.004","90","","90","","90","","960.6","0.3","296","2","296","2","3780000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0511","0.0455","","","0.115","0.137","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105891","7.0875","0.0003","11.4434","0.0003","11.663","0.002","90","","90","","90","","945.93","0.17","296","2","296","2","4190000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0331","0.0303","","","0.0677","0.0695","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105892","7.08","0.002","11.365","0.004","11.748","0.016","90","","90","","90","","945.3","1.4","296","2","296","2","4710000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0812","0.0777","","","0.178","0.186","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105893","7.031","0.0003","11.3493","0.0003","11.577","0.004","90","","90","","90","","923.8","0.3","296","2","296","2","5400000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0389","0.0356","","","0.0943","0.101","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105894","7.5656","0.0017","12.267","0.002","12.56","0.03","90","","90","","90","","1166","3","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0306","0.0264","","","0.05","0.0538","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105895","7.5457","0.0017","12.233","0.002","12.56","0.04","90","","90","","90","","1159","4","296","2","296","2","460000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0297","0.0254","","","0.0469","0.0504","","","","","","0.99","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105896","7.2611","0.0016","11.71","0.002","12.2","0.04","90","","90","","90","","1037","3","296","2","296","2","2500000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.024","0.0215","","","0.0402","0.0416","","","","","","0.93","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105897","7.3007","0.001","11.731","0.0011","12.18","0.03","90","","90","","90","","1043","3","296","2","296","2","3040000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0488","0.0452","","","0.106","0.111","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105898","7.1615","0.0018","11.534","0.002","12.06","0.05","90","","90","","90","","996","4","296","2","296","2","4010000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0471","0.0447","","","0.106","0.109","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105899","7.1007","0.0018","11.424","0.002","11.94","0.05","90","","90","","90","","969","4","296","2","296","2","5000000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0542","0.0512","","","0.124","0.128","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105900","7.0751","0.0019","11.356","0.002","11.8","0.05","90","","90","","90","","948","4","296","2","296","2","6470000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0556","0.0507","","","0.122","0.13","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105901","6.9209","0.0019","11.113","0.002","12.12","0.07","90","","90","","90","","932","5","296","2","296","2","7130000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0826","0.0809","","","0.205","0.207","","","","","","1.2","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105902","6.9201","0.0018","11.115","0.002","11.85","0.06","90","","90","","90","","911","5","296","2","296","2","8190000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0588","0.0559","","","0.133","0.138","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105903","6.85","0.002","10.995","0.002","11.86","0.07","90","","90","","90","","893","5","296","2","296","2","9650000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0491","0.0458","","","0.114","0.117","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105904","6.8849","0.0018","11.05","0.002","11.62","0.05","90","","90","","90","","884","4","296","2","296","2","10260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0332","0.0322","","","0.0728","0.0737","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105905","6.858","0.002","11.011","0.003","11.61","0.07","90","","90","","90","","877","5","296","2","296","2","11690000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0769","0.071","","","0.177","0.185","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105906","7.494","0.0012","12.143","0.002","12.93","0.04","90","","90","","90","","1177","4","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.025","0.0207","","","0.0318","0.0333","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105907","7.4515","0.0012","12.068","0.002","12.92","0.04","90","","90","","90","","1162","4","296","2","296","2","270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0281","0.0235","","","0.0378","0.0392","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105908","7.1895","0.0013","11.589","0.002","12.6","0.05","90","","90","","90","","1050","4","296","2","296","2","1700000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0259","0.0243","","","0.0473","0.0486","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105909","7.128","0.0014","11.468","0.003","12.43","0.04","90","","90","","90","","1016","3","296","2","296","2","3270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0403","0.0272","","","0.045","0.0474","","","","","","0.74","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105910","7.0791","0.0013","11.395","0.002","12.2","0.04","90","","90","","90","","984","3","296","2","296","2","4250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0225","0.0214","","","0.0408","0.0413","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105911","7.0551","0.0015","11.344","0.003","12.2","0.05","90","","90","","90","","976","4","296","2","296","2","4820000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0318","0.0265","","","0.0444","0.046","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105912","6.9789","0.0013","11.211","0.003","12.04","0.04","90","","90","","90","","942","3","296","2","296","2","6250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0261","0.0249","","","0.0446","0.0449","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105913","6.92","0.0014","11.109","0.003","11.92","0.04","90","","90","","90","","916","3","296","2","296","2","7490000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0334","0.0315","","","0.0617","0.0635","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105914","6.8955","0.0014","11.072","0.003","11.9","0.04","90","","90","","90","","909","3","296","2","296","2","8260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0329","0.0306","","","0.0564","0.0575","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105915","6.873","0.0014","11.029","0.003","11.85","0.04","90","","90","","90","","898","3","296","2","296","2","8880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0316","0.0302","","","0.0553","0.0558","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105916","6.8725","0.0013","11.002","0.002","11.86","0.04","90","","90","","90","","897","3","296","2","296","2","9710000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0288","0.0276","","","0.0615","0.0629","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105917","7.6317","0.0004","12.6036","0.0007","13.0266","0.0007","90","","90","","90","","1252.99","0.12","296","2","296","2","101.3","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.71073","MoKα","","0.072","0.0509","","","0.0883","0.0979","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105918","7.429","0.002","12.201","0.008","12.888","0.008","90","","90","","90","","1168.2","1.1","296","2","296","2","790000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.133","0.072","","","0.103","0.132","","","","","","1.01","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105919","7.345","0.002","12.087","0.011","12.758","0.008","90","","90","","90","","1132.6","1.3","296","2","296","2","1900000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.11","0.0679","","","0.12","0.148","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105920","7.2598","0.0014","11.824","0.006","12.514","0.006","90","","90","","90","","1074.2","0.8","296","2","296","2","3000000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.113","0.059","","","0.0812","0.0921","","","","","","0.86","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105921","7.194","0.0017","11.747","0.005","12.504","0.006","90","","90","","90","","1056.7","0.7","296","2","296","2","3600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0696","0.0515","","","0.101","0.11","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105922","7.164","0.003","11.705","0.01","12.501","0.014","90","","90","","90","","1048.3","1.5","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0981","0.0778","","","0.181","0.214","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105923","7.069","0.0015","11.486","0.006","12.321","0.006","90","","90","","90","","1000.4","0.7","296","2","296","2","5770000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0892","0.0652","","","0.136","0.151","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105924","7.0662","0.0016","11.515","0.005","12.301","0.006","90","","90","","90","","1000.9","0.7","296","2","296","2","6040000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0896","0.0672","","","0.133","0.154","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105925","7.0427","0.0012","11.532","0.004","12.22","0.006","90","","90","","90","","992.5","0.6","296","2","296","2","6600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0779","0.0617","","","0.124","0.137","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105926","6.9924","0.0017","11.391","0.005","12.208","0.007","90","","90","","90","","972.4","0.7","296","2","296","2","7940000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0779","0.0584","","","0.119","0.132","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105927","6.962","0.003","11.299","0.008","12.16","0.011","90","","90","","90","","956.5","1.2","296","2","296","2","9400000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.117","0.0752","","","0.136","0.174","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105928","7.673","0.0004","12.4007","0.0009","12.975","0.013","90","","90","","90","","1234.6","1.2","296","2","296","2","101.3","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0948","0.0688","","","0.1612","0.1831","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105929","7.326","0.002","11.87","0.004","12.82","0.02","90","","90","","90","","1114.8","1.8","296","2","296","2","600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0886","0.0656","","","0.15","0.161","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105930","7.3036","0.0006","11.7841","0.0013","12.567","0.014","90","","90","","90","","1081.6","1.2","296","2","296","2","2380000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0939","0.0814","","","0.185","0.208","","","","","","1.119","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105931","7.1189","0.0006","11.4718","0.0012","12.271","0.016","90","","90","","90","","1002.1","1.3","296","2","296","2","4880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0517","0.0306","","","0.0676","0.0856","","","","","","0.23","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105932","7.1052","0.0006","11.4442","0.0015","12.207","0.019","90","","90","","90","","992.6","1.6","296","2","296","2","5580000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0747","0.0667","","","0.157","0.171","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105933","7.0675","0.0007","11.3851","0.0014","12.215","0.017","90","","90","","90","","982.9","1.4","296","2","296","2","6130000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0691","0.0614","","","0.128","0.136","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105934","7.0296","0.0009","11.3196","0.0017","12.2","0.02","90","","90","","90","","970.8","1.6","296","2","295","2","6970000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.099","0.0567","","","0.114","0.141","","","","","","0.4","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105935","7.1941","0.0006","11.5906","0.0014","12.362","0.016","90","","90","","90","","1030.8","1.3","296","2","296","2","3800000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0892","0.0725","","","0.173","0.2","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105945","9.8304","0.0008","13.7388","0.0011","14.8816","0.0012","63.4935","0.0011","84.0016","0.0013","81.8575","0.0012","1778.5","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","1","","","- C30 H33 Cd2 Cl4 N3 O6 -","- C30 H33 Cd2 Cl4 N3 O6 -","- C60 H66 Cd4 Cl8 N6 O12 -","2","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0521","0.037","","","0.0719","0.0786","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105946","7.1262","0.0009","15.519","0.002","16.597","0.002","91.247","0.003","97.889","0.003","98.609","0.003","1796","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","2","","","- C30 H33 Br4 Cd2 N3 O6 -","- C30 H33 Br4 Cd2 N3 O6 -","- C60 H66 Br8 Cd4 N6 O12 -","2","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0782","0.0561","","","0.0942","0.1034","","","","","","1.142","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105947","7.1002","0.0009","14.349","0.0018","27.54","0.004","90","","90","","90","","2805.8","0.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","3a","","","- C10 H11 Cd I2 N O2 -","- C10 H11 Cd I2 N O2 -","- C80 H88 Cd8 I16 N8 O16 -","8","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.031","0.0244","","","0.0492","0.0513","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105948","13.5307","0.0003","7.0913","0.0007","49.11","0.002","90","","90","","90","","4712.1","0.5","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","3b","","","- C20 H22 Cd I2 N2 O4 -","- C20 H22 Cd I2 N2 O4 -","- C160 H176 Cd8 I16 N16 O32 -","8","2","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0491","0.0377","","","0.0708","0.0756","","","","","","1.094","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105949","12.1351","0.0013","13.2343","0.0014","13.8728","0.0015","91.809","0.002","109.675","0.002","104.825","0.002","2011","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","4","","","- C66 H96 Cd Cl2 Fe2 N6 O24 -","- C66 H96 Cd Cl2 Fe2 N6 O24 -","- C66 H96 Cd Cl2 Fe2 N6 O24 -","1","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0655","0.0493","","","0.1208","0.1303","","","","","","1.041","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105950","12.2603","0.0015","13.356","0.0016","13.9326","0.0016","92.055","0.002","109.196","0.002","105.345","0.002","2058.8","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","5","","","- C65.23 H92.91 Br2 Cd Fe2 N6 O23.23 -","- C65.228 H92.912 Br2 Cd Fe2 N6 O23.228 -","- C65.228 H92.912 Br2 Cd Fe2 N6 O23.228 -","1","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.072","0.0537","","","0.1457","0.1567","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105951","32.186","0.003","13.7863","0.0015","27.721","0.002","90","","125.118","0.008","90","","10061.4","1.9","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","6_squeeze","","","- C64.09 H68.18 Cd3 Cl8.18 Fe2 I6 N6 O12 -","- C64.0876 H68.1752 Cd3 Cl8.1752 Fe2 I6 N6 O12 -","- C256.35 H272.701 Cd12 Cl32.7008 Fe8 I24 N24 O48 -","4","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.1018","0.0664","","","0.1512","0.1626","","","","","","0.954","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105952","32.186","0.003","13.7863","0.0015","27.721","0.002","90","","125.118","0.008","90","","10061.4","1.9","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","6_without_squeeze","","","- C64.09 H68.18 Cd3 Cl8.18 Fe2 I6 N6 O12 -","- C64.0876 H68.1752 Cd3 Cl8.1752 Fe2 I6 N6 O12 -","- C256.35 H272.701 Cd12 Cl32.7008 Fe8 I24 N24 O48 -","4","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.1099","0.0727","","","0.1953","0.2097","","","","","","0.996","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105953","150","","150","","4.181","","90","","90","","90","","94072.5","","298","2","298","2","","","","","","","","3","P 1","P 1","1","","","","- Al67.4 Ni14.7 Rh17.8 -","- Al4083.88 Ni884.141 Rh1082.99 -","- Al4083.88 Ni884.141 Rh1082.99 -","1","1","","Logvinovich, Dmitry; Simonov, Arkadiy; Steurer, Walter","Structure of decagonal Al‒Ni‒Rh","Acta Crystallographica Section B","2014","70","4","732","742","10.1107/S2052520614010750","","","0.698","synchrotron","","0.1064","0.071","","","0.042","0.0477","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105954","25.082","0.007","7.2222","0.0013","14.148","0.005","90","","106.08","0.03","90","","2462.6","1.3","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Sodium selenate heptahemihydrate","","- H15 Na2 O11.5 Se -","- H15 Na2 O11.5 Se -","- H120 Na16 O92 Se8 -","8","1","BP5062","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0363","0.0263","","","0.0711","0.0785","","","","","","1.002","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105955","11.6498","0.0013","10.5446","0.0009","13.0181","0.0015","90","","107.929","0.009","90","","1521.5","0.3","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium selenate decahydrate","","- H20 Na2 O14 Se -","- H20 Na2 O14 Se -","- H80 Na8 O56 Se4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0275","0.0238","","","0.0603","0.0614","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105956","14.3249","0.0015","14.3249","0.0015","22.202","0.004","90","","90","","90","","4555.9","1.1","120","2","120","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Sodium sulfate heptahydrate","","- H14 Na2 O11 S -","- H14 Na2 O11 S -","- H224 Na32 O176 S16 -","16","2","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0499","0.028","","","0.1023","0.1096","","","","","","1.064","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105957","11.47","0.002","10.3515","0.0012","12.759","0.002","90","","107.815","0.015","90","","1442.3","0.4","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate decahydrate","","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0323","0.0282","","","0.0739","0.0755","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105958","11.467","0.002","10.3455","0.0012","12.795","0.002","90","","107.805","0.015","90","","1445.2","0.4","250","2","250","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate-water (1/10)","","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0357","0.0244","","","0.0575","0.0606","","","","","","1.027","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105959","7.021","0.002","8.25","0.003","10.145","0.002","102.23","0.02","100.34","0.02","115.09","0.03","495.4","0.3","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- Ca K Na O11 Si4 -","- Ca K Na O11 Si4 -","- Ca2 K2 Na2 O22 Si8 -","2","1","BP5069","Aksenov, Sergey M.; Rastsvetaeva, Ramiza K.; Chukanov, Nikita V.; Kolitsch, Uwe","Structure of calcinaksite KNa[Ca(H~2~O)][Si~4~O~l0~], the first hydrous member of the litidionite group of silicates with [Si~8~O~20~]^8{-^} tubes","Acta Crystallographica Section B","2014","70","4","768","775","10.1107/S2052520614012992","","","0.7107","MoKα","","0.0527","0.0527","","","0.0752","0.0752","","","","","","1.06","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105960","6.9661","0.0016","9.843","0.003","11.215","0.003","103.93","0.03","105.94","0.03","106.35","0.03","666","0.4","80","2","80","2","","","","","","","","6","P -1","-P 1","2","","sodium bis(4-nitrophenyl)phosphate","","- C12 H8 N2 Na O8 P -","- C12 H8 N2 Na O8 P -","- C24 H16 N4 Na2 O16 P2 -","2","1","PI5018","Starynowicz, Przemysław; Lis, Tadeusz","Charge-density distribution in sodium bis(4-nitrophenyl)phosphate","Acta Crystallographica Section B","2014","70","4","723","731","10.1107/S2052520614010439","","","0.7107","MoKα","","0.019","0.013","","","","0.013","","","","","","1.459","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105961","6.6267","0.0004","8.354","0.0005","8.6889","0.0005","83.876","0.005","72.881","0.005","70.676","0.005","433.78","0.05","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","1,4-bis(4-cyanobenzyl)piperazine","","- C20 H20 N4 -","- C20 H20 N4 -","- C20 H20 N4 -","1","0.5","BM5065","Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota","Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups","Acta Crystallographica Section B","2014","70","5","820","827","10.1107/S2052520614013754","","","0.71073","MoKα","","0.044","0.0387","","","0.1118","0.1175","","","","","","1.053","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105962","6.1121","0.0002","12.8231","0.0003","18.3831","0.0004","90","","99.274","0.002","90","","1421.96","0.07","130","1","130","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,4-bis(4-amidinobenzyl)piperazine tetrahydrochloride","","- C20 H38 Cl4 N6 O4 -","- C20 H38 Cl4 N6 O4 -","- C40 H76 Cl8 N12 O8 -","2","0.5","BM5065","Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota","Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups","Acta Crystallographica Section B","2014","70","5","820","827","10.1107/S2052520614013754","","","1.54184","CuKα","","0.028","0.0274","","","0.0727","0.0733","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105965","13.1923","0.0008","18.0299","0.001","14.1801","0.0009","90","","99.357","0.002","90","","3327.9","0.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Catena-{Co(amp)3Cr(ox)3.6H2O}","Catena-{Co(amp)3Cr(ox)3.6H2O}","","- C24 H36 Co Cr N6 O18 -","- C24 H36 Co Cr N6 O18 -","- C96 H144 Co4 Cr4 N24 O72 -","4","1","RY5062","Kenfack Tsobnang, Patrice; Wenger, Emmanuel; Biache, Coralie; Lambi Ngolui, John; Ponou, Siméon; Dahaoui, Slimane; Lecomte, Claude","Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study","Acta Crystallographica Section B","2014","70","5","900","902","10.1107/S2052520614019921","","","0.71073","MoKα","","0.0693","0.0414","","","0.0856","0.0935","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105966","18.843","0.003","16.642","0.003","12.307","0.002","90","","90","","90","","3859.3","1.1","123","2","123","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C24 H36 N20 O18 Rh2 -","- C24 H36 N20 O18 Rh2 -","- C96 H144 N80 O72 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0494","0.0439","","","0.0781","0.08","","","","","","1.316","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105967","13.453","0.002","13.334","0.002","24.906","0.004","90","","91.749","0.002","90","","4465.6","1.2","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H38 Cl4 N16 O23 Rh2 -","- C24 H24 Cl4 N16 O23 Rh2 -","- C96 H96 Cl16 N64 O92 Rh8 -","4","1","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.072","0.058","","","0.1509","0.1627","","","","","","1.084","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105968","20.119","0.005","16.115","0.004","13.055","0.003","90","","90","","90","","4232.7","1.8","296","2","296","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C26 H32 Cl4 N16 O18 Rh2 -","- C26 H32 Cl4 N16 O18 Rh2 -","- C104 H128 Cl16 N64 O72 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0621","0.0504","","","0.1182","0.1255","","","","","","1.162","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105969","16.073","0.01","19.104","0.011","16.399","0.01","90","","111.673","0.006","90","","4679","5","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C30 H38 B4 F16 N18 O2 Rh2 -","- C30 H38 B4 F16 N18 O2 Rh2 -","- C120 H152 B16 F64 N72 O8 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0921","0.0658","","","0.1833","0.2127","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105970","17.63","0.0005","17.63","0.0005","16.8037","0.0006","90","","90","","90","","5222.9","0.3","296","2","296","2","","","","","","","","7","I 41 2 2","I 4bw 2bw","98","","","","- C36 H54 F12 N18 O8 Rh2 Si2 -","- C36 H38 F12 N18 O8 Rh2 Si2 -","- C144 H152 F48 N72 O32 Rh8 Si8 -","4","0.25","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0275","0.0269","","","0.0725","0.0731","","","","","","1.124","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105971","20.17","0.002","21.875","0.003","22.541","0.003","90","","90","","90","","9946","2","296","2","296","2","","","","","","","","8","P b c a","-P 2ac 2ab","61","","","","- C60 H85.4 Cl6 F6 N38 O36.7 Rh4 Si -","- C60 H60 Cl6 F6 N38 O36.7 Rh4 Si -","- C240 H240 Cl24 F24 N152 O146.8 Rh16 Si4 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0728","0.0594","","","0.1555","0.18","","","","","","1.168","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105972","20.289","0.004","21.524","0.005","22.45","0.005","90","","90","","90","","9804","4","296.15","","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C60 H82.82 Cl8 N38 O43.41 Rh4 -","- C60 H60 Cl8 N38 O43.4 Rh4 -","- C240 H240 Cl32 N152 O173.6 Rh16 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.119","0.0915","","","0.2113","0.2309","","","","","","1.148","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105973","27.057","0.005","9.9832","0.0015","18.718","0.003","90","","122.256","0.0019","90","","4275.7","1.2","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C28 H40 F12 N18 O6 Rh2 Si2 -","- C28 H28 F12 N18 O6 Rh2 Si2 -","- C112 H112 F48 N72 O24 Rh8 Si8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0522","0.0484","","","0.1327","0.1364","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105974","8.1895","0.0007","9.8902","0.0009","10.6709","0.0009","113.376","0.001","104.25","0.001","103.472","0.001","713.87","0.11","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H7 N O5 -","- C6 H7 N O5 -","- C24 H28 N4 O20 -","4","2","EB5032","Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla","Unusual crystal structure of <i>N</i>-substituted maleamic acid ‒ very strong effect of intramolecular hydrogen bonds","Acta Crystallographica Section B","2014","70","6","942","947","10.1107/S2052520614018952","","","0.71073","MoKα","","0.039","0.0358","","","0.0993","0.1033","","","","","","1.046","","","","has coordinates,has Fobs","188723","2020-10-21","18:00:00",""
"2105975","10.4325","0.0008","6.7755","0.0012","18.6056","0.0014","90","","90","","90","","1315.1","0.3","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C5 H6 N2 O4 -","- C5 H6 N2 O4 -","- C40 H48 N16 O32 -","8","1","","Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla","Unusual crystal structure of <i>N</i>-substituted maleamic acid ‒ very strong effect of intramolecular hydrogen bonds","Acta Crystallographica Section B","2014","70","6","942","947","10.1107/S2052520614018952","","","0.71073","MoKα","","0.0503","0.0412","","","0.1285","0.1396","","","","","","0.968","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105976","4.8971","0.0009","15.812","0.003","11.773","0.002","90","","93.746","0.003","90","","909.7","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Br2 Ca N3 O7 -","- C9 H23 Br2 Ca N3 O7 -","- C18 H46 Br4 Ca2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.047","0.0423","","","0.0956","0.099","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105977","4.9164","0.0008","16.416","0.003","12.039","0.002","90","","92.435","0.003","90","","970.8","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Ca I2 N3 O7 -","- C9 H23 Ca I2 N3 O7 -","- C18 H46 Ca2 I4 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0427","0.0364","","","0.0614","0.0647","","","","","","1.026","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105978","4.7809","0.0004","15.7146","0.0013","11.6246","0.001","90","","93.581","0.001","90","","871.65","0.13","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Br2 Mn N3 O7 -","- C9 H23 Br2 Mn N3 O7 -","- C18 H46 Br4 Mn2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0343","0.0304","","","0.0577","0.0591","","","","","","1.003","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105979","4.7932","0.0016","16.261","0.005","11.894","0.004","90","","92.255","0.006","90","","926.3","0.5","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 I2 Mn N3 O7 -","- C9 H23 I2 Mn N3 O7 -","- C18 H46 I4 Mn2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0537","0.0453","","","0.094","0.0987","","","","","","1.009","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105980","23.347","0.007","8.702","0.003","7.391","0.002","90","","90","","90","","1501.6","0.8","100","2","100","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C6 H20 Ca Cl2 N2 O7 -","- C6 H20 Ca Cl2 N2 O7 -","- C24 H80 Ca4 Cl8 N8 O28 -","4","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0602","0.0366","","","0.0734","0.0826","","","","","","1.055","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105981","4.8727","0.0005","16.0701","0.0017","23.129","0.002","90","","90","","90","","1811.1","0.3","100","2","100","2","","","","","","","","6","P c 21 n","P -2n -2ac","33","","","","- C9 H23 Br2 Ca N3 O7 -","- C9 H23 Br2 Ca N3 O7 -","- C36 H92 Br8 Ca4 N12 O28 -","4","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0326","0.0282","","","0.0601","0.0622","","","","","","1.027","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105982","22.842","0.004","8.3609","0.0013","18.807","0.003","90","","97.734","0.003","90","","3559.1","1","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H45 Ca2 I4 N5 O15 -","- C15 H45 Ca2 I4 N5 O15 -","- C60 H180 Ca8 I16 N20 O60 -","4","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.069","0.0455","","","0.0896","0.1009","","","","","","1.051","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105983","4.7294","0.0009","19.101","0.004","9.0705","0.0017","90","","103.395","0.003","90","","797.1","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 Cl2 Mn N2 O8 -","- C6 H22 Cl2 Mn N2 O8 -","- C12 H44 Cl4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0368","0.0298","","","0.0699","0.0735","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105984","4.7592","0.0006","19.571","0.002","9.1998","0.0011","90","","102.45","0.002","90","","836.74","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 Br2 Mn N2 O8 -","- C6 H22 Br2 Mn N2 O8 -","- C12 H44 Br4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.035","0.0288","","","0.0596","0.0615","","","","","","1.043","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105985","4.794","0.003","20.114","0.011","9.482","0.005","90","","100.047","0.01","90","","900.3","0.9","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 I2 Mn N2 O8 -","- C6 H22 I2 Mn N2 O8 -","- C12 H44 I4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.1049","0.0626","","","0.1238","0.1429","","","","","","1.027","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105986","9.3618","0.0002","9.6497","0.0002","12.9909","0.0002","90","","105.428","0.002","90","","1131.29","0.04","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10.98 H7 Br0.02 Cl N3.98 O2 -","- C10.98 H7 Br0.02 Cl N3.98 O2 -","- C43.92 H28 Br0.08 Cl4 N15.92 O8 -","4","1","GW5032","Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude","Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment","Acta Crystallographica Section B","2014","70","6","973","982","10.1107/S2052520614021325","","","0.7107","MoKα","","0.021","0.0209","","","0.0217","0.0217","","","","","","1.122","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105987","23.4","0.05","16.2","0.04","20","0.05","90","","90","","90","","7582","3","293","2","293","2","","","","","","","","2","P b m a","-P 2a 2ab","57","","","","- Al46 Ru14 -","- Al46 Ru14 -","- Al368 Ru112 -","8","1","WF5113","Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa","Atomic structure solution of the complex quasicrystal approximant Al~77~Rh~15~Ru~8~ from electron diffraction data","Acta Crystallographica Section B","2014","70","6","999","1005","10.1107/S2052520614022033","","","0.0197","","","0.327","0.3215","","","0.6269","0.6338","","","","","","2.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105988","5.5033","0.0003","9.5289","0.0005","7.3328","0.0005","90","","104.493","0.006","90","","372.3","0.04","293","","293","","","","","","","","","4","C 1 m 1","C -2y","8","","","","- Fe3.539 H4 O9 Si1.461 -","- Fe3.538 H4 O9 Si1.462 -","- Fe7.076 H8 O18 Si2.924 -","2","0.5","WF5112","Hybler, Jiří","Refinement of cronstedtite-1<i>M</i>","Acta Crystallographica Section B","2014","70","6","963","972","10.1107/S2052520614020897","","","0.71073","MoKα","","0.0271","0.0242","","","0.0342","0.035","","","","","","1.64","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105989","12.047","0.003","4.4525","0.0011","11.023","0.003","90","","90","","90","","591.3","0.3","10","2","10","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium carbonate monohydrate","ammonium carbonate monohydrate","","- C H10 N2 O4 -","- C H10 N2 O4 -","- C4 H40 N8 O16 -","4","0.5","EB5035","Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.","Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate","Acta Crystallographica Section B","2014","70","6","948","962","10.1107/S205252061402126X","","","","neutron","","0.0914","0.0914","","","0.2589","0.2589","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105990","12.056","0.003","4.4519","0.0011","11.016","0.003","90","","90","","90","","591.3","0.3","100","2","100","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium carbonate monohydrate","ammonium carbonate monohydrate","","- C H10 N2 O4 -","- C H10 N2 O4 -","- C4 H40 N8 O16 -","4","0.5","EB5035","Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.","Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate","Acta Crystallographica Section B","2014","70","6","948","962","10.1107/S205252061402126X","","","","neutron","","0.0939","0.0939","","","0.266","0.266","","","","","","1.093","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105991","24.9224","0.001","16.5198","0.0007","30.8326","0.0012","90","","110.356","0.002","90","","11901.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.39 H157.5 Cr7.01 F8 Mn N O33.5 -","- C85.384 H157.488 Cr7.01 F8 Mn0.99 N0.999 O33.5 -","- C341.536 H629.952 Cr28.04 F32 Mn3.96 N3.996 O134 -","4","1","PI5020","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.103","0.0726","","","0.1672","0.1952","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105992","25.0491","0.0015","16.6301","0.001","30.9272","0.0018","90","","110.183","0.001","90","","12092.2","1.2","120","2","120","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.4 H157.49 Cr7.02 F8 Fe0.98 N O33.5 -","- C85.397 H157.494 Cr7.02 F8 Fe0.98 N0.998 O33.5 -","- C341.588 H629.976 Cr28.08 F32 Fe3.92 N3.992 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0959","0.0587","","","0.1594","0.1801","","","","","","0.967","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105993","25.0305","0.0013","16.6392","0.0009","30.9101","0.0016","90","","110.025","0.001","90","","12095.4","1.1","153","2","153","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.42 H157.48 Co0.94 Cr7.06 F8 N O33.5 -","- C85.413 H157.476 Co0.946 Cr7.054 F8 N0.998 O33.5 -","- C341.652 H629.904 Co3.784 Cr28.216 F32 N3.992 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0764","0.053","","","0.1462","0.1609","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105994","24.8611","0.0016","16.5028","0.0012","30.85","0.002","90","","110.092","0.003","90","","11886.8","1.4","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.46 H157.49 Cr7.07 F8 N Ni0.93 O33.5 -","- C85.457 H157.488 Cr7.068 F8 N0.999 Ni0.932 O33.5 -","- C341.828 H629.952 Cr28.272 F32 N3.996 Ni3.728 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0887","0.0589","","","0.1368","0.1587","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105995","24.941","0.005","16.549","0.003","30.871","0.006","90","","109.97","0.01","90","","11976","4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.4 H157.5 Cr7.07 F8 N O33.5 Zn0.925 -","- C85.399 H157.5 Cr7.075 F8 N O33.5 Zn0.925 -","- C341.596 H630 Cr28.3 F32 N4 O134 Zn3.7 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0932","0.07","","","0.169","0.1882","","","","","","1.105","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105996","25.0715","0.0006","16.5459","0.0004","31.1595","0.0008","90","","111.223","0.001","90","","12049.3","0.5","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.39 H157.49 Cd0.89 Cr7.11 F8 N O33.5 -","- C85.392 H157.5 Cd0.902 Cr7.098 F8 N O33.5 -","- C341.568 H630 Cd3.608 Cr28.392 F32 N4 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.1258","0.0933","","","0.1899","0.2101","","","","","","1.157","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105997","25.0974","0.0004","16.6749","0.0003","30.9582","0.0007","90","","110.205","0.001","90","","12158.6","0.4","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C86 H160 Cr7 Cu F8 N O33 -","- C85.424 H153.508 Cr7.033 Cu0.967 F8 N O33.5 -","- C341.696 H614.032 Cr28.132 Cu3.868 F32 N4 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.1337","0.0741","","","0.186","0.2265","","","","","","1.072","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106652","11.9597","0.0019","11.9597","0.0019","11.6747","0.0019","90","","90","","90","","1669.9","0.5","296","2","296","2","","","","","","","","4","P 4/m n c","-P 4 2n","128","Ammonium heptafluorotitanate","Ammonium heptafluorotitanate","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.5","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","","","0.71073","MoKα","","0.0999","0.048","","","0.1204","0.1524","","","","","","1.068","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2106653","11.78316","0.00015","11.78316","0.00015","11.78316","0.00015","90","","90","","90","","1636.01","0.04","300","","300","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.333333","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.79","2.191","","","","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2108350","11.78316","0.00015","11.78316","0.00015","11.78316","0.00015","90","","90","","90","","1636.01","0.04","143","","300","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.333333","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.79","2.191","","","","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2310129","12.402","0.003","6.47","0.002","6.321","0.002","90","","93.69","0.02","90","","506.2","0.3","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","2-methyl-1,3-cyclopentanedione","2-methyl-1,3-cyclopentanedione","","- C6 H8 O2 -","- C6 H8 O2 -","- C24 H32 O8 -","4","0.5","PI5017","Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian","Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","197","211","10.1107/S2052520613031375","","","0.21784","synchrotron","","0.0346","0.0341","","","0.0303","0.0307","","","","","","1.045","","","","has coordinates,has Fobs","201404","2020-10-21","18:00:00",""
"2310756","12.7628","0.0004","12.6564","0.0004","9.6348","0.0003","90","","117.6","0.001","90","","1379.22","0.08","293","","293","","","","","","","","Webing, Austria","4","P 1 21/n 1","-P 2yn","14","","","wagnerite","- F Mg2 O4 P -","- F Mg2 O4 P -","- F16 Mg32 O64 P16 -","16","4","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0256","0.0232","","","0.0384","0.0389","","","","2.85","2.85","2.71","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310757","13.0183","0.0002","6.4149","0.0001","9.8411","0.0001","90","","118.562","0.001","90","","721.823","0.019","293","","293","","","","","","","","Panasqueira mine, Portugal","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe1.078 Mg0.922 O4 P -","- F Fe1.0784 Mg0.9216 O4 P -","- F8 Fe8.6272 Mg7.3728 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0252","0.0217","","","0.0629","0.064","","","","1.9","1.9","1.75","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310758","12.884","0.0002","6.3889","0.0001","9.7384","0.0001","90","","117.799","0.001","90","","709.098","0.018","293","","293","","","","","","","","H\%alsj\""oberg, Sweden","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.649 Mg1.351 O4 P -","- F Fe0.6309 Mg1.3691 O4 P -","- F8 Fe5.0472 Mg10.9528 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0243","0.0228","","","0.0643","0.0647","","","","2.15","2.15","2.06","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310759","12.7978","0.0002","6.3523","0.0001","9.6642","0.0001","90","","117.567","0.001","90","","696.46","0.018","293","","293","","","","","","","","Khyakhta, Russia","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.185 Mg1.815 O4 P -","- F Fe0.1855 Mg1.8145 O4 P -","- F8 Fe1.484 Mg14.516 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0611","0.0306","","","0.0788","0.0909","","","","2.05","2.05","1.63","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310760","12.7707","0.0002","6.3394","0.0001","9.6462","0.0001","90","","117.524","0.0005","90","","692.553","0.017","293","","293","","","","","","","","Reynolds Range, Australia","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.029 Mg1.971 O4 P -","- F Fe0.0292 Mg1.9707 O4 P -","- F8 Fe0.2336 Mg15.7656 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0479","0.0328","","","0.0993","0.1036","","","","2.87","2.87","2.38","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310761","12.7633","0.0004","6.3282","0.0002","9.635","0.0003","90","","117.599","0.0011","90","","689.66","0.04","293","","293","","","","","","","","Webing, Austria","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0 Mg2 O4 P -","- F Mg2 O4 P -","- F8 Mg16 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0167","0.0158","","","0.0544","0.0549","","","","2.04","2.04","2.01","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310762","7.9429","0.0003","17.624","0.0005","17.6229","0.0006","90","","90","","90","","2466.95","0.14","293","","295","","","","","","","","","4","C m m 2 (2*c,a,b)","C 2 -2 (1/2*z,x,y)","35","","","","- Ba0.761 Ca0.239 Nb2 O6 -","- Ba0.76656 Ca0.23584 Nb2 O6 -","- Ba15.3312 Ca4.7168 Nb40 O120 -","20","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.71069","MoKα","","0.033","0.0271","","","0.0345","0.0361","","","","1.56","1.56","1.42","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310763","12.4476","0.0004","12.4476","0.0004","7.9291","0.0004","90","","90","","90","","1228.56","0.08","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.761 Ca0.239 Nb2 O6 -","- Ba0.761 Ca0.23536 Nb2 O6 -","- Ba7.61 Ca2.3536 Nb20 O60 -","10","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.7107","MoKα","","0.032","0.0266","","","0.0373","0.039","","","","1.6","1.6","1.48","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310764","12.4608","0.0005","12.4608","0.0005","7.9185","0.0007","90","","90","","90","","1229.52","0.13","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.693 Ca0.307 Nb2 O6 -","- Ba0.69456 Ca0.30672 Nb2 O6 -","- Ba6.9456 Ca3.0672 Nb20 O60 -","10","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.7107","MoKα","","0.0317","0.0296","","","0.0459","0.0467","","","","2.11","2.11","2.02","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310765","10.8498","0.0001","6.5247","0.0001","21.3826","0.0003","90","","98.246","0.001","90","","1498.06","0.03","97","0.1","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H22 F N O2 -","- C17 H22 F N O2 -","- C68 H88 F4 N4 O8 -","4","1","DK5025","Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J.","N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","652","659","10.1107/S2052520614007707","","x-ray","1.5418","CuKα","","0.0953","0.0511","","","0.0618","0.0713","","","","2.17","2.17","1.76","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310770","5.521","0.0002","47.781","0.003","4.334","0.0002","90","","90","","90","","1143.3","0.1","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","Cu3 Sn1","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0966","0.0382","","","0.13","0.1719","","","","1.52","1.52","1.17","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310771","5.5185","0.0003","47.768","0.002","4.332","0.0002","90","","90","","90","","1141.95","0.09","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0652","0.0287","","","0.0921","0.1068","","","","2.2","2.2","1.62","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310772","5.5196","0.0001","38.2386","0.0012","4.3321","0.0001","90","","90","","90","","914.34","0.04","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu48 Sn16 -","16","1","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0419","0.0256","","","0.0904","0.0965","","","","2.54","2.54","1.96","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310773","5.5184","0.0002","38.2337","0.0015","4.3326","0.0002","90","","90","","90","","914.13","0.06","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu48 Sn16 -","16","1","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0394","0.0224","","","0.0538","0.0632","","","","1.48","1.48","1.26","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310774","5.5199","0.0001","47.7904","0.0009","4.3326","0.0001","90","","90","","90","","1142.93","0.04","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0467","0.0228","","","0.0797","0.0884","","","","2.23","2.23","1.71","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310775","5.528","0.002","4.783","0.004","4.3391","0.0018","90","0.06","90","0.03","90","0.06","114.73","0.11","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.048 Sn0.952 -","- Cu3.048 Sn0.952 -","- Cu6.096 Sn1.904 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.078","0.035","","","0.0834","0.1027","","","","1.63","1.63","1.34","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310776","5.525","0.002","4.781","0.003","4.3385","0.0017","90","","90","","90","","114.6","0.09","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.027 Sn0.973 -","- Cu3.0266 Sn0.9734 -","- Cu6.0532 Sn1.9468 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0799","0.0383","","","0.0954","0.1118","","","","1.99","1.99","1.52","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310777","5.529","0.002","4.787","0.003","4.3381","0.0017","90","","90","","90","","114.82","0.09","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.031 Sn0.969 -","- Cu3.0314 Sn0.9686 -","- Cu6.0628 Sn1.9372 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0558","0.0403","","","0.1193","0.1354","","","","3.23","3.23","2.9","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310778","5.523","0.003","4.783","0.003","4.336","0.002","90","","90","","90","","114.54","0.11","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.022 Sn0.978 -","- Cu3.022 Sn0.978 -","- Cu6.044 Sn1.956 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0742","0.0561","","","0.1232","0.129","","","","2.9","2.9","2.34","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310779","5.529","0.002","4.788","0.002","4.3411","0.0019","90","","90","","90","","114.92","0.08","293","","293","","","","","","","","","2","P m m a (2*b,c,a)","-P 2a 2a (1/2*y,z,x)","51","","","","- Cu3.013 Sn0.987 -","- Cu3.013 Sn0.987 -","- Cu6.026 Sn1.974 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0778","0.0475","","","0.1237","0.1327","","","","2.8","2.8","2.08","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310787","20.1131","0.0013","8.2769","0.0006","9.109","0.003","90","","106.338","0.016","90","","1455.2","0.5","350","","350","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","","","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O84 P24 Zn24 -","12","1.5","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0198","0.0159","","","0.0222","0.0229","","","","1.53","1.53","1.47","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310788","6.6082","0.0002","8.2821","0.0003","4.5238","0.0002","90","","105.439","0.0017","90","","238.652","0.016","400","","400","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0609","0.0255","","","0.0356","0.0397","","","","1.68","1.68","1.24","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310789","6.6053","0.0002","8.2821","0.0002","4.5243","0.0001","90","","105.416","0.0014","90","","238.6","0.011","405","","405","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0633","0.0242","","","0.0327","0.038","","","","1.55","1.55","1.18","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310790","6.6041","0.0002","8.2827","0.0002","4.5249","0.0001","90","","105.406","0.0013","90","","238.617","0.011","410","","410","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.062","0.0242","","","0.0329","0.0382","","","","1.54","1.54","1.16","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310791","6.6036","0.0002","8.283","0.0002","4.525","0.0001","90","","105.403","0.0013","90","","238.617","0.011","415","","415","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0639","0.0243","","","0.0342","0.0391","","","","1.59","1.59","1.16","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310792","6.6025","0.0002","8.2826","0.0002","4.5251","0.0001","90","","105.4","0.0014","90","","238.575","0.011","420","","420","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0694","0.0246","","","0.036","0.0414","","","","1.64","1.64","1.19","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310793","6.6018","0.0002","8.2835","0.0002","4.526","0.0001","90","","105.391","0.0015","90","","238.633","0.011","430","","430","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0803","0.0266","","","0.0393","0.0439","","","","1.8","1.8","1.22","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310794","6.6011","0.0002","8.2839","0.0003","4.5266","0.0002","90","","105.387","0.0017","90","","238.655","0.016","450","","450","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.1015","0.0287","","","0.0424","0.0475","","","","1.97","1.97","1.22","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310795","6.5998","0.0004","8.2845","0.0005","4.53","0.0003","90","","105.335","0.003","90","","238.86","0.03","500","","500","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0653","0.0295","","","0.0445","0.0467","","","","2.18","2.18","1.5","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2311629","11.783","0.002","8.5387","0.0017","19.297","0.004","90","","96.03","0.03","90","","1930.8","0.7","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H20 Cl N O6 -","- C19 H20 Cl N O6 -","- C76 H80 Cl4 N4 O24 -","4","2","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0596","0.0556","","","0.145","0.152","","","","","","1.121","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311630","8.5456","0.0017","11.74","0.002","19.269","0.004","90","","90","","90","","1933.2","0.6","110","2","110","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H20 Cl N O8 -","- C18 H20 Cl N O8 -","- C72 H80 Cl4 N4 O32 -","4","1","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.041","0.0401","","","0.109","0.1099","","","","","","1.142","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311631","8.6852","0.0017","15.047","0.003","27.605","0.006","90","","90","","90","","3607.6","1.3","163","2","163","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H19.5 Cl N0.5 O7 -","- C18 H19.5 Cl N0.5 O7 -","- C144 H156 Cl8 N4 O56 -","8","2","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0581","0.051","","","0.1078","0.1167","","","","","","1.089","","","","has coordinates","279947","2022-12-20","10:58:45",""
"2311632","21.931","0.004","8.6541","0.0017","11.797","0.002","90","","117.57","0.03","90","","1984.7","0.8","110","2","110","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C19 H22 Cl N O8 -","- C17 H17 Cl O6 -","- C68 H68 Cl4 O24 -","4","1","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0439","0.0428","","","0.1182","0.1191","","","","","","1.087","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311633","11.9302","0.0018","7.2371","0.0011","9.6574","0.0014","90","","113.408","0.003","90","","765.2","0.2","4.2","","4.2","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C6 F10 -","- C6 F10 -","- C24 F40 -","4","1","KD5073","Solovyov, Leonid A.; Fedorov, Alexandr S.; Kuzubov, Aleksandr A.","Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","395","397","10.1107/S2052520613031028","powder diffraction","neutron","1.909","neutron","","0.01249","","","","","","","0.01577","1.09056","","","","","","","has coordinates,has disorder","246066","2020-10-21","18:00:00",""
"2311634","22.6348","0.0005","5.825","0.0001","17.8421","0.0004","90","","113.007","0.001","90","","2165.32","0.08","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","'2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine'","","","- C13 H10 N4 -","- C13 H10 N4 -","- C104 H80 N32 -","8","2","EB5029","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0545","0.0456","","","0.1021","0.1077","","","","","","1.059","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311635","12.2031","0.0003","7.9798","0.0002","11.6329","0.0003","90","","104.043","0.002","90","","1098.94","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","'2-(1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)-pyridine'","","","- C13 H9 F N4 -","- C13 H9 F N4 -","- C52 H36 F4 N16 -","4","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0441","0.0382","","","0.089","0.0921","","","","","","1.052","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311636","16","0.0011","5.9258","0.0002","24.3829","0.0017","90","","93.109","0.008","90","","2308.4","0.2","120","","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","'2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C13 H9 Cl N4 -","- C13 H9 Cl N4 -","- C104 H72 Cl8 N32 -","8","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0765","0.045","","","0.1125","0.1371","","","","","","1.045","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311637","5.7797","0.0005","6.7414","0.0004","15.0259","0.0012","90","","92.359","0.004","90","","584.96","0.08","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","'2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H12 N4 -","- C14 H12 N4 -","- C28 H24 N8 -","2","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0716","0.0482","","","0.113","0.1244","","","","","","1.038","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311638","5.746","0.0001","7.2076","0.0002","15.2997","0.0004","103.045","0.002","98.768","0.002","92.29","0.002","608.25","0.03","120","2","120","2","","","","","","","","4","P -1","-P 1","2","'2-(1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H9 F3 N4 -","- C14 H9 F3 N4 -","- C28 H18 F6 N8 -","2","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0459","0.0398","","","0.1046","0.1092","","","","","","1.028","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311639","16.0427","0.0019","5.8677","0.0006","24.487","0.003","90","","92.354","0.008","90","","2303.1","0.5","100","","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","'4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)benzonitrile'","","","- C14 H9 N5 -","- C14 H9 N5 -","- C112 H72 N40 -","8","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0562","0.0459","","","0.1147","0.1206","","","","","","1.058","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311640","3.7837","0.0004","10.8502","0.0016","15.22","0.0017","109.226","0.011","97.056","0.006","91.514","0.009","584.03","0.13","100","","100","2","","","","","","","","4","P 1","P 1","1","'2-(1-(4-Methoxy-phenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H12 N4 O -","- C14 H12 N4 O -","- C28 H24 N8 O2 -","2","2","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0734","0.0534","","","0.1074","0.1161","","","","","","1.079","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311641","10.597","0.0017","14.471","0.002","7.7343","0.0012","90","","90.121","0.006","90","","1186","0.3","100","","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","'4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid'","","","- C14 H10 N4 O2 -","- C14 H10 N4 O2 -","- C56 H40 N16 O8 -","4","1","EB5029","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0966","0.0624","","","0.1419","0.1606","","","","","","1.046","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311642","7.7005","0.0006","11.2405","0.001","13.7322","0.0012","111.249","0.002","90.907","0.002","99.769","0.002","1087.88","0.16","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H18 Cl2 F3 N3 O2 S -","- C20 H18 Cl2 F3 N3 O2 S -","- C40 H36 Cl4 F6 N6 O4 S2 -","2","1","GW5030","Panini, Piyush; Venugopala, K. N.; Odhav, Bharti; Chopra, Deepak","Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","681","696","10.1107/S2052520614006209","","","0.71073","MoKα","","0.0833","0.0454","","","0.094","0.1071","","","","","","1.007","","","","has coordinates","246068","2020-10-21","18:00:00",""
"2311643","14.8702","0.0011","8.091","0.0005","17.7304","0.0013","90","","92.203","0.002","90","","2131.7","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 Br Cl2 N3 O3 -","- C19 H20 Br Cl2 N3 O3 -","- C76 H80 Br4 Cl8 N12 O12 -","4","1","","Panini, Piyush; Venugopala, K. N.; Odhav, Bharti; Chopra, Deepak","Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","681","696","10.1107/S2052520614006209","","","0.71073","MoKα","","0.0642","0.0362","","","0.0744","0.083","","","","","","1.015","","","","has coordinates","246068","2020-10-21","18:00:00",""
"2311644","9.4994","0.0003","14.3694","0.0004","18.1458","0.0005","103.853","0.001","96.528","0.001","106.946","0.002","2255.11","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","NF adipate","","","- C44 H56 F2 N6 O14 -","- C44 H56 F2 N6 O14 -","- C88 H112 F4 N12 O28 -","2","1","OG5069","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0715","0.045","","","0.1127","0.1317","","","","","","0.986","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311645","7.4031","0.0003","9.7515","0.0003","30.9801","0.001","88.088","0.002","85.673","0.002","81.38","0.002","2204.38","0.13","100","2","100","2","","","","","","","","5","P -1","-P 1","2","NF mucate","","","- C41 H57 F2 N6 O21 -","- C41 H57 F2 N6 O21 -","- C82 H114 F4 N12 O42 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1207","0.0519","","","0.1082","0.1313","","","","","","0.997","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311646","8.0761","0.0002","14.7184","0.0003","18.777","0.0004","90","","99.269","0.001","90","","2202.83","0.09","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","NF m-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C92 H104 F4 N12 O28 -","4","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0421","0.0329","","","0.0805","0.0863","","","","","","1.045","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311647","9.041","0.003","10.767","0.003","12.438","0.003","89.118","0.019","81.88","0.017","74.64","0.02","1155.5","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","NF naphthalene-1, 5-disulfonicate","","","- C21 H30 F N3 O10 S -","- C21 H30 F N3 O10 S -","- C42 H60 F2 N6 O20 S2 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1043","0.047","","","0.0657","0.0752","","","","","","1.077","","","","has coordinates,has disorder","246069","2020-10-21","18:00:00",""
"2311648","11.6515","0.0003","7.4209","0.0002","61.8325","0.0018","90","","90","","90","","5346.3","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","NF naphthalene-2-sulfonicate","","","- C26 H23 F N3 O10 S -","- C26 H23 F N3 O10 S -","- C208 H184 F8 N24 O80 S8 -","8","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1241","0.0679","","","0.1431","0.1643","","","","","","1.115","","","","has coordinates,has disorder","246069","2020-10-21","18:00:00",""
"2311649","7.0237","0.0004","9.9645","0.0005","17.4655","0.0009","91.1","0.003","97.543","0.003","109.906","0.003","1136.71","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","NF o-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C46 H52 F2 N6 O14 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0909","0.0437","","","0.093","0.1117","","","","","","1.004","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311650","7.3258","0.0002","19.8297","0.0004","23.9108","0.0005","96.924","0.001","97.21","0.001","96.143","0.001","3394.48","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","NF p-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C138 H156 F6 N18 O42 -","6","3","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1322","0.0493","","","0.0958","0.122","","","","","","0.953","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311651","12.555","0.007","6.16","0.003","14.163","0.006","90","","139.71","0.03","90","","708.3","0.7","90","","90","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Dimethyl succinate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0373","0.0356","","","0.0949","0.0966","","","","","","1.109","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311652","11.953","0.003","8.714","0.003","9.039","0.002","90","","98.367","0.005","90","","931.5","0.4","90","","90","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Diethyl succinate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C32 H56 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0346","0.0332","","","0.0913","0.0929","","","","","","1.13","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311653","4.3722","0.0017","7.829","0.003","8.718","0.004","113.011","0.006","90.935","0.006","97.047","0.006","271.92","0.19","90","","90","","","","","","","","","3","P -1","-P 1","2","Di-n-propyl succinate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.033","0.0314","","","0.0804","0.0817","","","","","","1.075","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311654","10.64","0.003","4.2351","0.0012","15.758","0.003","90","","112.61","0.014","90","","655.5","0.3","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Dibutyl succinate","","","- C12 H22 O4 -","- C12 H22 O4 -","- C24 H44 O8 -","2","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0388","0.0346","","","0.0963","0.1009","","","","","","1.076","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311655","8.808","0.005","8.553","0.004","6.86","0.004","90","","97.58","0.008","90","","512.3","0.5","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diallyl succinate","","","- C10 H14 O4 -","- C10 H14 O4 -","- C20 H28 O8 -","2","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0537","0.043","","","0.1111","0.123","","","","","","1.042","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311656","10.219","0.003","8.26","0.003","17.923","0.005","90","","90","","90","","1512.9","0.8","90","","90","","","","","","","","","3","P b c a","-P 2ac 2ab","61","Dibenzyl succinate","","","- C18 H18 O4 -","- C18 H18 O4 -","- C72 H72 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0548","0.0501","","","0.128","0.1316","","","","","","1.075","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311657","11.7905","0.0003","14.4443","0.0004","12.8825","0.0003","90","","105.195","0.001","90","","2117.26","0.09","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C42 H46 N2 Ni O4 P2 S4 -","- C42 H46 N2 Ni O4 P2 S4 -","- C84 H92 N4 Ni2 O8 P4 S8 -","2","0.5","BP5066","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0588","0.0362","","","0.092","0.1034","","","","","","1.012","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311658","9.5505","0.0008","9.801","0.0008","14.2026","0.0012","99.315","0.004","98.447","0.003","112.821","0.003","1176.64","0.17","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0366","0.0285","","","0.0763","0.0837","","","","","","1.036","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311659","6.9327","0.0006","11.2267","0.001","15.5768","0.0014","102.744","0.003","94.409","0.003","103.785","0.003","1137.67","0.18","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0491","0.0343","","","0.0886","0.1021","","","","","","0.694","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311660","4.81","0.002","20.601","0.003","18.831","0.003","90","","91.95","0.02","90","","1864.9","0.9","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C92 H88 N8 O8 -","4","1","EB5033","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","0.71073","MoKα","","0.1852","0.0778","","","0.1599","0.1923","","","","","","1.01","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311661","21.694","0.003","12.599","0.002","21.236","0.003","90","","93.38","0.02","90","","5794.2","1.5","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C276 H264 N24 O24 -","12","3","","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","1.54178","CuKα","","0.1434","0.0778","","","0.1887","0.2195","","","","","","1.072","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311662","9.464","0.002","20.64","0.003","19.219","0.003","90","","103.93","0.02","90","","3643.8","1.1","130","1","130","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C184 H176 N16 O16 -","8","4","","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","1.54178","CuKα","","0.0832","0.063","","","0.1677","0.1884","","","","","","1.02","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311663","6.14102","0.00007","11.8451","0.00016","15.5509","0.0003","90","","90","","90","","1131.19","0.03","100","2","100","2","","","","","","","","6","P n n m","-P 2 2n","58","","","","- C5 H4 Fe N6 Na2 O3 -","- C5 H4 Fe N6 Na2 O3 -","- C20 H16 Fe4 N24 Na8 O12 -","4","0.5","GW5033","Wenger, Emmanuel; Dahaoui, Slimane; Alle, Paul; Parois, Pascal; Palin, Cyril; Lecomte, Claude; Schaniel, Dominik","XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","783","791","10.1107/S2052520614017338","","","0.71073","MoKα","","0.0456","0.0245","","","0.056","0.0624","","","","","","0.901","","","","has coordinates","246073","2020-10-21","18:00:00",""
"2311664","6.2372","0.0004","7.1935","0.0005","10.4745","0.0007","94.5207","0.0018","99.8882","0.0018","96.7177","0.0019","457.45","0.05","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H11 N O10 -","- C4 H11 N O10 -","- C8 H22 N2 O20 -","2","1","PI5019","Jarzembska, Katarzyna N.; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K","First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","847","855","10.1107/S2052520614017570","","","0.71073","MoKα","","0.0353","0.0181","","","0.019","0.019","","","","","","0.891","","","","has coordinates","246074","2020-10-21","18:00:00",""
"2311665","8.0454","0.0018","8.0457","0.0018","10.291","0.002","94.31","0.03","104.08","0.03","109.21","0.03","601.3","0.3","235","2","235","2","","","","","","","","5","P -1","-P 1","2","","","","- C1.29 H7.59 Au Cl4 O2 -","- C1.296 H7.596 Au Cl4 O2 -","- C2.592 H15.192 Au2 Cl8 O4 -","2","1","BP5071","Kubus, Mariusz; Ströbele, Markus; Meyer, H Jürgen","Structure of a new chloroauric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","897","899","10.1107/S2052520614018563","","","0.71073","MoKα","","0.0464","0.0405","","","0.0849","0.0869","","","","","","0.986","","","","has coordinates","246075","2020-10-21","18:00:00",""