# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T15:31:48+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 'Crystals') 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
"1508363","15.525","0.0014","22.703","0.002","31.993","0.003","90","","90","","90","","11276.4","1.8","295","2","295","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C94 H88 N24 Ni6 O19 S2 -","- C94 H76 N24 Ni6 O19 S2 -","- C376 H304 N96 Ni24 O76 S8 -","4","0.5","","Zheng, Xiao-Feng; Zhu, Long-Guan","An Unsymmetrical Trinickel Metal Complex with 4-Sulfobenzoate Axial Ligand: [Ni3(dpa)4(4-sb)(H2O)]x3H2O","Crystals","2011","1","3","120","127","10.3390/cryst1030120","","","0.71073","MoKα","","0.1514","0.074","","","0.2034","0.26","","","","","","1.041","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508364","7.3326","0.0005","19.4897","0.0014","8.6586","0.0006","90","","106.069","0.002","90","","1189.06","0.14","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","7,7-dimethyl-2-pyridin-4-yl-6,7-dihydro[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine","","- C11 H13 N7 -","- C11 H13 N7 -","- C44 H52 N28 -","4","1","","Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung","Molecular and Crystal Structure of 7,7-Dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine [1]","Crystals","2011","1","3","136","144","10.3390/cryst1030136","","x-ray","0.71073","MoKα","","0.0582","0.0476","","","0.1188","0.1255","","","","","","1.057","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508365","5.0655","0.0006","8.4614","0.0008","46.856","0.005","90","","90","","90","","2008.3","0.4","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 N2 O5 -","- C21 H24 N2 O5 -","- C84 H96 N8 O20 -","4","1","","Alfonso, Ignacio; Bolte, Michael; Burguete, M. Isabel; Luis, Santiago V.","Crystal Structure of the N-Benzyloxycarbonyl-alanyl-phenylalanyl-methyl Ester: The Importance of the H-Bonding Pattern","Crystals","2011","1","3","163","170","10.3390/cryst1030163","","","0.71073","MoKα","","0.091","0.0416","","","0.0603","0.0697","","","","","","0.73","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508366","9.9349","0.0008","6.3377","0.0005","10.5783","0.001","90","","97.752","0.003","90","","659.97","0.1","180","1","180","1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C15 H12 N2 O2 S -","- C15 H12 N2 O2 S -","- C30 H24 N4 O4 S2 -","2","1","","Saeed, Aamer; ul Mahmood, Shams; Ishida, H.","Synthesis and Crystal Structure of 3-(4-Methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one","Crystals","2011","1","3","171","177","10.3390/cryst1030171","","","0.71075","MoKα","","0.0271","0.0266","","","0.0702","0.0704","","","","","","1.074","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508367","4.8499","0.0011","12.037","0.003","12.804","0.002","64.561","0.015","86.815","0.017","83.893","0.017","671.1","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H32 I2 O8 -","- C24 H32 I2 O8 -","- C24 H32 I2 O8 -","1","0.5","","Walbaum, Christine; Pantenburg, Ingo; Meyer, Gerd","Iodine Molecules Included in the Structure of Dibenzo-24-Crown-8, (I2)@(db24c8)","Crystals","2011","1","4","215","219","10.3390/cryst1040215","","","0.71073","MoKα","","0.0804","0.0301","","","0.0625","0.0751","","","","","","0.835","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508369","20.941","0.0011","8.7523","0.0005","21.2291","0.0009","90","","93.529","0.003","90","","3883.5","0.3","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H23 N O5 -","- C22 H23 N O5 -","- C176 H184 N8 O40 -","8","2","","Petrov, Anna; Jones, Roderick C.; Vaughan, Douglas G.; Lough, Alan J.; Gossage, Robert A.","The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone","Crystals","2011","1","4","229","235","10.3390/cryst1040229","","","0.71073","MoKα","","0.1167","0.0727","","","0.1872","0.2117","","","","","","1.083","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508370","31.075","0.002","31.075","0.002","6.1875","0.0004","90","","90","","120","","5174.5","0.6","293","2","293","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C5 H19.47 N2 O5.24 P -","- C5 H19.46 N2 O5.23 P -","- C90 H350.28 N36 O94.14 P18 -","18","1","","Harrison, William T. A.","Supramolecular Hydrogen-Bond Motifs in Chiral and Racemic Molecular Salts: A Comparison of (S)-2-Methyl Piperizinium Hydrogen Phosphite Monohydrate, C5H14N2·HPO3·H2O and (R,S)-2-Methyl Piperizinium Hydrogen Phosphite 2.23 Hydrate, C5H14N2·HPO3·2.23H2O","Crystals","2011","1","4","236","243","10.3390/cryst1040236","","","0.71073","MoKα","","0.0835","0.0444","","","0.097","0.1072","","","","","","0.928","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1508371","8.564","0.005","9.593","0.006","11.607","0.006","90","","90","","90","","953.6","1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C5 H17 N2 O4 P -","- C5 H17 N2 O4 P -","- C20 H68 N8 O16 P4 -","4","1","","Harrison, William T. A.","Supramolecular Hydrogen-Bond Motifs in Chiral and Racemic Molecular Salts: A Comparison of (S)-2-Methyl Piperizinium Hydrogen Phosphite Monohydrate, C5H14N2 HPO3 H2O and (R,S)-2-Methyl Piperizinium Hydrogen Phosphite 2.23 Hydrate, C5H14N2 HPO3 2 23H2O","Crystals","2011","1","4","236","243","10.3390/cryst1040236","","","0.71073","MoKα","","0.1598","0.0657","","","0.065","0.0811","","","","","","0.785","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1508372","22.43","0.004","8.1478","0.0016","13.522","0.003","90","","90","","90","","2471.2","0.9","120","2","120","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C14 H9 F N2 O S -","- C14 H9 F N2 O S -","- C112 H72 F8 N16 O8 S8 -","8","2","","Saeed, Aamer; Flörke, Ulrich","Synthesis and Crystal Structure of 1-(3-Fluorophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one","Crystals","2011","1","4","254","259","10.3390/cryst1040254","","","0.71073","MoKα","","0.1001","0.0649","","","0.1439","0.1638","","","","","","1.038","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508373","6.7224","0.0003","10.7473","0.0004","11.9604","0.0005","113.212","0.004","90.579","0.003","99.815","0.003","779.68","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H15 N11 O8 -","- C8 H15 N11 O8 -","- C16 H30 N22 O16 -","2","1","","Deblitz, Raik; Hrib, Cristian G.; Plenikowski, Georg; Edelmann, Frank T.","Molecular and Crystal Structure of a New High Energy Density Material: Aminoguanidinium-styphnate, [H2NNHC(NH2)2]2[C6HO2(NO2)3]","Crystals","2012","2","1","34","42","10.3390/cryst2010034","","","0.71073","MoKα","","0.0627","0.0398","","","0.0916","0.0964","","","","","","0.862","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508374","8.4007","0.0002","16.4716","0.0004","12.4876","0.0003","90","","90.948","0.001","90","","1727.71","0.07","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperizine-1-carboxylate","","- C15 H28 N2 O4 -","- C15 H28 N2 O4 -","- C60 H112 N8 O16 -","4","1","","Mamat, Constantin; Flemming, Anke; Köckerling, Martin","Synthesis and Molecular Structure of tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperazine-1-carboxylate","Crystals","2012","2","1","90","95","10.3390/cryst2010090","","","0.71073","MoKα","","0.0801","0.0629","","","0.1791","0.1969","","","","","","1.038","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508375","9.7945","0.0007","10.1945","0.0007","21.306","0.001","90","","90","","90","","2127.4","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1,2:5,6-Di-O-isopropylidene-3-O-tosyl-α-D-glucofuranose","","- C19 H26 O8 S -","- C19 H26 O8 S -","- C76 H104 O32 S4 -","4","1","","Mamat, Constantin; Peppel, Tim; Köckerling, Martin","The Molecular Structure of 1,2:5,6-Di-O-isopropylidene-3-O-toluenesulfonyl-α-D-glucofuranose","Crystals","2012","2","1","105","109","10.3390/cryst2010105","","","0.71073","MoKα","","0.066","0.0509","","","0.1228","0.1346","","","","","","1.033","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508376","6.2717","0.0013","12.841","0.003","25.693","0.005","90","","90","","90","","2069.2","0.8","293","2","293","2","","","","","","","","6","P b c m","-P 2c 2b","57","","","","- C10 H24 Cl5 Fe N2 O4 -","- C10 H24 Cl5 Fe N2 O4 -","- C40 H96 Cl20 Fe4 N8 O16 -","4","0.5","","Bäcker, Tobias; Mudring, Anja-Verena","Betaine Chloride-Betaine Tetrachloridoferrate(III). An Ionic Liquid Related Crystal Structure Governed by the Pearson Concept","Crystals","2012","2","1","110","117","10.3390/cryst2010110","","","0.71073","MoKα","","0.0813","0.0393","","","0.0752","0.0818","","","","","","0.8","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508377","24.375","0.001","30.163","0.002","13.653","0.001","90","","90","","90","","10038","1.1","233","2","233","2","","","","","","","","7","F d d 2","F 2 -2d","43","","","","- C6 H10 B F4 N5 O2 S -","- C6 H10 B F4 N5 O2 S -","- C192 H320 B32 F128 N160 O64 S32 -","32","2","","Laus, Gerhard; Adamer, Verena; Hummel, Michael; Kahlenberg, Volker; Wurst, Klaus; Nerdinger, Sven; Schottenberger, Herwig","Crystal Structure of 2-Ethylimidazole-1-sulfonyl Azide: A New Azidation Reagent","Crystals","2012","2","1","118","126","10.3390/cryst2010118","","","0.71073","MoKα","","0.0818","0.0538","","","0.1316","0.1469","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508378","8.0815","0.0007","10.0732","0.0009","10.7291","0.001","90","","100.383","0.007","90","","859.12","0.13","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H7 N5 O2 S -","- C5 H7 N5 O2 S -","- C20 H28 N20 O8 S4 -","4","1","","Laus, Gerhard; Adamer, Verena; Hummel, Michael; Kahlenberg, Volker; Wurst, Klaus; Nerdinger, Sven; Schottenberger, Herwig","Crystal Structure of 2-Ethylimidazole-1-sulfonyl Azide: A New Azidation Reagent","Crystals","2012","2","1","118","126","10.3390/cryst2010118","","","0.71073","MoKα","","0.0536","0.0377","","","0.0893","0.0943","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508379","6.8994","0.0001","9.8052","0.0002","11.1525","0.0002","71.729","0.001","79.436","0.001","74.349","0.001","685.83","0.02","143","2","143","2","","","","","","","","4","P -1","-P 1","2","","2-(4-methoxybenzyl)-4-nitro-2H-indazole","","- C15 H13 N3 O3 -","- C15 H13 N3 O3 -","- C30 H26 N6 O6 -","2","1","","Mamat, Constantin; Köckerling, Martin","The Synthesis and Molecular Structure of 2-(4-Methoxybenzyl)-4-nitro-2H-indazole","Crystals","2012","2","2","176","181","10.3390/cryst2020176","","","0.71073","MoKα","","0.058","0.0428","","","0.1238","0.1352","","","","","","1.021","","","","has coordinates","201206","2020-10-21","18:00:00",""
"1508380","9.859","0.002","13.683","0.004","9.664","0.002","105.04","0.02","93.651","0.018","110.735","0.02","1159.9","0.5","295.1","","295.1","","","","","","","","","6","P -1","-P 1","2","","","","- C54 H44 N2 O6 P2 S2 -","- C54 H44 N2 O6 P2 S2 -","- C54 H44 N2 O6 P2 S2 -","1","0.5","","Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.","A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine","Crystals","2012","2","2","182","192","10.3390/cryst2020182","","","0.71069","MoKα","","","0.0412","","","","0.0546","","","","","","1.161","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508381","6.742","0.003","15.518","0.007","18.034","0.007","74.29","0.03","82.16","0.04","80.36","0.03","1782.4","1.4","294","","294","","","","","","","","","5","P -1","-P 1","2","","","","- C46 H42 N2 O9 S34 -","- C46 H42 N2 O9 S34 -","- C46 H42 N2 O9 S34 -","1","0.5","","Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.","A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine","Crystals","2012","2","2","182","192","10.3390/cryst2020182","","","0.71075","MoKα","","","0.0806","","","","0.0565","","","","","","1.1552","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508382","7.8124","0.0014","6.6564","0.0011","30.444","0.006","90","","96.062","0.002","90","","1574.3","0.5","93","","93","","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C20 H16 Br0.79 Cl1.21 Cu S16 -","- C20 H16 Br0.794 Cl1.206 Cu S16 -","- C40 H32 Br1.588 Cl2.412 Cu2 S32 -","2","0.5","","Kubo, Kazuya; Yamashita, Masahiro","New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6","Crystals","2012","2","2","284","293","10.3390/cryst2020284","","","0.71073","MoKα","","0.0417","0.0349","","","0.0747","0.0803","","","","","","1.188","","","","has coordinates,has disorder","210192","2020-10-21","18:00:00",""
"1508383","11.8152","0.0016","10.1","0.002","35.579","0.006","90","","98.111","0.013","90","","4203.3","1.2","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C35 H27 Cl2 N3 S12 Zn -","- C35 H27 Cl2 N3 S12 Zn -","- C140 H108 Cl8 N12 S48 Zn4 -","4","0.5","","Nita, Gabriela; Branzea, Diana; Pop, Flavia; El-Ghayoury, Abdelkrim; Avarvari, Narcis","Electroactive Bisiminopyridine Ligands: Synthesis and Complexation Studies","Crystals","2012","2","2","338","348","10.3390/cryst2020338","","","0.71073","MoKα","","0.0968","0.0597","","","0.1051","0.1227","","","","","","1.197","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508384","21.4373","0.0015","6.1623","0.0004","23.2775","0.0016","90","","97.597","0.004","90","","3048","0.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H20 B0.5 N O -","- C20 H20 B0.5 N O -","- C160 H160 B4 N8 O8 -","8","1","","Bag, Pradip; Itkis, Mikhail E.; Pal, Sushanta K.; Bekyarova, Elena; Donnadieu, Bruno; Haddon, Robert C.","Synthesis, Structure and Solid State Properties of Cyclohexanemethylamine Substituted Phenalenyl Based Molecular Conductor","Crystals","2012","2","2","446","465","10.3390/cryst2020446","","","0.71073","MoKα","","0.0607","0.0401","","","0.1005","0.1157","","","","","","1.015","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508385","8.5518","0.0003","10.8826","0.0008","11.9939","0.0006","101.273","0.005","98.287","0.003","94.092","0.004","1077.54","0.11","130","0.2","130","0.2","","","","","","","","3","P -1","-P 1","2","","","","- C11 H14 O4 -","- C11 H14 O4 -","- C44 H56 O16 -","4","2","","Khan, Imtiaz; Ibrar, Aliya; White, Jonathan M.","Ethyl 2,6-Dimethoxybenzoate: Synthesis, Spectroscopic and X-ray Crystallographic Analysis","Crystals","2012","2","2","521","527","10.3390/cryst2020521","","","0.7107","MoKα","","0.0581","0.0476","","","0.1181","0.1262","","","","","","1.045","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508386","8.0261","0.0005","12.7412","0.0007","7.9296","0.0005","90","","118.051","0.009","90","","715.64","0.1","173","2","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","aminonitroguanidinium bromide monohydrate","aminonitroguanidinium bromide monohydrate","","- C H8 Br N5 O3 -","- C H8 Br N5 O3 -","- C4 H32 Br4 N20 O12 -","4","1","","Khan, Imtiaz; Ibrar, Aliya; White, Jonathan M.","Inorganic Amino-Nitro-Guanidinium (ANQ) Derivatives","Crystals","2012","2","2","675","689","10.3390/cryst2020675","","","0.71073","MoKα","","0.0411","0.0325","","","0.0636","0.0697","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508387","12.5514","0.001","12.5514","0.001","29.73","0.004","90","","90","","120","","4056.1","0.7","293","2","293","2","","","","","","","","2","R -3 :H","-R 3","148","","","","- Lu20 Ru11 -","- Lu20 Ru11 -","- Lu120 Ru66 -","6","0.333333","","Zimmermann, Sina; Pantenburg, Ingo; Meyer, Gerd","Ru11Lu20, a New Intermetallic Compound with Eight- to Ten-Coordinate Ruthenium Atoms","Crystals","2012","2","2","704","709","10.3390/cryst2020704","","","0.71073","MoKα","","0.063","0.0364","","","0.0786","0.0855","","","","","","0.884","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508388","21.37","0.002","21.37","0.002","7.4607","0.0008","90","","90","","90","","3407.1","0.6","298","","298","","","","","","","","","6","P 42/n :2","-P 4bc","86","","","","- C76 H56 Co2 K N20 O4 -","- C76 H56 Co2 K N20 O4 -","- C152 H112 Co4 K2 N40 O8 -","2","0.25","","Tanaka, Yasuhiro; Ishikawa, Manabu; Watanabe, Naoko; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu","Metallic one-dimensional conductors composed of axially ligated (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and K)","Crystals","2012","2","3","946","957","10.3390/cryst2030946","","","0.71075","MoKα","","","0.0467","","","","0.1232","","","","","","1.013","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508389","21.163","0.004","21.163","0.004","7.414","0.0013","90","","90","","90","","3320.5","1.1","273.1","","273.1","","","","","","","","","6","P 42/n :2","-P 4bc","86","","","","- C76 H56 Co2 N20 Na O4 -","- C76 H56 Co2 N20 Na O4 -","- C152 H112 Co4 N40 Na2 O8 -","2","0.25","","Tanaka, Yasuhiro; Ishikawa, Manabu; Watanabe, Naoko; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu","Metallic one-dimensional conductors composed of axially ligated (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and K)","Crystals","2012","2","3","946","957","10.3390/cryst2030946","","","0.71075","MoKα","","","0.0511","","","","0.0939","","","","","","1.11","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508390","7.4137","0.0013","7.489","0.0013","7.5391","0.0014","118.928","0.019","109.295","0.017","92.47","0.014","335.18","0.14","173","2","173","2","","","","","","","","5","P -1","-P 1","2","CuBT * 2 H~2~O","Diaqua(μ-5,5'-bistetrazolato-κ^4^N^1^,N^2^,N^5^,N^6^)copper(II)","","- C2 H4 Cu N8 O2 -","- C2 H4 Cu N8 O2 -","- C4 H8 Cu2 N16 O4 -","2","1","","Joas, Manuel; Klapοtke, Thomas M.; Stierstorfer, Jοrg","Preparation and Crystal Structure of Diaqua(?-5,5'-bistetrazolato-?4N1,N2,N5,N6)copper(II)","Crystals","2012","2","3","958","966","10.3390/cryst2030958","","","0.71073","MoKα","","0.0536","0.0448","","","0.1098","0.1158","","","","","","1.09","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508391","6.6491","0.0003","7.9627","0.0006","30.621","0.005","90","","90","","90","","1621.2","0.3","130","0.1","130","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H13 Cl N2 O4 -","- C18 H13 Cl N2 O4 -","- C72 H52 Cl4 N8 O16 -","4","1","","Khan, Imtiaz; White, Jonathan M.","Simple and Efficient One-Pot Synthesis, Spectroscopic Characterization and Crystal Structure of Methyl 5-(4-Chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate","Crystals","2012","2","3","967","973","10.3390/cryst2030967","","","0.7107","MoKα","","0.0354","0.031","","","0.0795","0.0819","","","","","","1.122","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508392","11.3275","0.0015","8.3235","0.0011","18.588","0.002","90","","96.979","0.003","90","","1739.6","0.4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C5 H19 N2 O13 P3 Zn3 -","- C5 H17 N2 O13 P3 Zn3 -","- C20 H68 N8 O52 P12 Zn12 -","4","1","","Harrison, William T.A.; Currie, William R.","1,5-Diaminopentane As A Structure-Directing Agent for Zincophosphate Networks: Zn3(PO4)2(C5H14N2)2·3H2O and C5H16N2·Zn3(PO4)2(HPO4)·H2O","Crystals","2012","2","3","974","983","10.3390/cryst2030974","","","0.71073","MoKα","","0.1047","0.0561","","","0.1059","0.1191","","","","","","0.956","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508393","9.8152","0.0002","9.6305","0.0002","9.8465","0.0002","90","","116.785","0.001","90","","830.88","0.03","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Benzyl[(1S)-1-(5-Amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate","","- C18 H18 N4 O3 -","- C18 H18 N4 O3 -","- C36 H36 N8 O6 -","2","1","","Lοser, Reik; Nieger, Martin; Gυtschow, Michael","Synthesis and Crystal Structure of Benzyl [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate","Crystals","2012","2","3","1201","1209","10.3390/cryst2031201","","","0.71073","MoKα","","0.034","0.0288","","","0.0607","0.0621","","","","","","0.985","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508394","25.4114","0.0005","8.4744","0.0001","20.6921","0.0004","90","","108.328","0.002","90","","4229.93","0.14","123","2","123","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","ethyl 4-(4-hydroxyphenyl) -6-(6-methoxy-2-naphthyl)-2-oxocyclohex -3-ene-1-carboxylate","","- C26 H24 O5 -","- C26 H24 O5 -","- C208 H192 O40 -","8","1","","Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, Hemmige S.; Mayekar, Anil N.; Narayana, Badiadka","Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate","Crystals","2012","2","3","1239","1247","10.3390/cryst2031239","","","1.54178","CuKα","","0.0961","0.0938","","","0.2313","0.2328","","","","","","1.096","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508395","9.5408","0.0016","9.5827","0.0016","11.58","0.002","90","","105.838","0.003","90","","1018.5","0.3","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H10 N2 O3 -","- C11 H10 N2 O3 -","- C44 H40 N8 O12 -","4","1","","Saeed, Aamer; Arshad, Ifzan; Florke, Ulrich","One-Pot Synthesis and Crystal Structure of Methyl 5-Hydroxy-1-phenyl-1H-pyrazole-3-carboxylate","Crystals","2012","2","3","1248","1252","10.3390/cryst2031248","","","0.71073","MoKα","","0.0553","0.0429","","","0.1021","0.1098","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508396","9.455","0.002","12.0445","0.0017","16.493","0.002","87.469","0.01","83.061","0.014","75.465","0.014","1804.6","0.5","296","2","296","1","","","","","","","methanol","7","P -1","-P 1","2","","[μ-2,2'-(2,8-Dimethyl-4,7,10,12-tetrahydrodi-imidazo[4,5-<i>c</i>:4',5'- <i>h</i>][1,6]diazecine-5,11(1<i>H</i>,6<i>H</i>)-diyl)bis(<i>N</i>,<i>N</i>- dimethylethanamine)]-tetra-aqua-di-copper(ii) tetrakis(tetrafluoridoborate)","","- C20 H44 B4 Cu2 F16 N8 O4 -","- C20 H44 B4 Cu2 F16 N8 O4 -","- C40 H88 B8 Cu4 F32 N16 O8 -","2","1","","Olguin, Juan; Bernes, Sylvain; Gasque, Laura","Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of Two Dinuclear CuII Complexes Built on a Diazecine Template","Crystals","2012","2","3","1357","1365","10.3390/cryst2031357","","","0.71073","MoKα","","0.0753","0.0631","","","0.173","0.1812","","","","","","1.119","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508397","10.4816","0.0009","7.0223","0.0007","22.732","0.003","90","","95.913","0.008","90","","1664.3","0.3","296","2","296","2","","","","","","","methanol","7","P 1 21/c 1","-P 2ybc","14","","[μ-2,2'-(2,8-Dimethyl-4,7,10,12-tetrahydrodi-imidazo[4,5-<i>c</i>:4',5'- <i>h</i>][1,6]diazecine-5,11(1<i>H</i>,6<i>H</i>)-diyl) bis(<i>N</i>,<i>N</i>- dimethylethanamine)]-di-aqua-difluorido-di-copper(ii) bis(tetrafluoridoborate) dihydrate","","- C20 H44 B2 Cu2 F10 N8 O4 -","- C20 H44 B2 Cu2 F10 N8 O4 -","- C40 H88 B4 Cu4 F20 N16 O8 -","2","0.5","","Olguin, Juan; Bernes, Sylvain; Gasque, Laura","Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of Two Dinuclear CuII Complexes Built on a Diazecine Template","Crystals","2012","2","3","1357","1365","10.3390/cryst2031357","","","0.71073","MoKα","","0.0583","0.0417","","","0.1129","0.1278","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508398","6.2948","0.001","8.2624","0.0014","10.7612","0.0017","75.964","0.019","89.232","0.019","84.072","0.019","540.04","0.16","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H12 Br3 Cu2 N -","- C5 H12 Br3 Cu2 N -","- C10 H24 Br6 Cu4 N2 -","2","1","","Komm, Theresa; Biner, Daniel; Neels, Antonia; Kramer, Karl W.","(C5H12N)Cu2Br3: A Piperidinium Copper(I) Bromide with [Cu2Br3]? Ladders","Crystals","2012","2","4","1434","1440","10.3390/cryst2041434","","","0.71073","MoKα","","0.0689","0.0534","","","0.1298","0.1459","","","","","","0.979","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508399","15.4039","0.0012","15.2813","0.0012","17.8904","0.0014","99.662","0.001","113.423","0.001","102.481","0.001","3618.4","0.5","149.8","0.5","149.8","0.5","","","","","","","","3","P 1","P 1","1","beta-cyclodextrin Aegelinol clathrate hydrate","cyclomaltoheptaose pyranocoumarin clathrate hydrate","","- C56 H102.5 O50.75 -","- C56 H102.5 O50.75 -","- C112 H205 O101.5 -","2","2","","Elasaad, Kossay; Alkhatib, Racha; Hennebelle, Thierry; Norberg, Bernadette; Wouters, Johan","Determination of the Absolute Configuration of Aegelinol by Crystallization of Its Inclusion Complex with beta-Cyclodextrin","Crystals","2012","2","4","1441","1454","10.3390/cryst2041441","","","1.54179","CuKα","","0.071","0.0657","","","0.19","0.1966","","","","","","1.054","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1508400","6.8921","0.0003","11.4302","0.0009","44.964","0.003","90","","90","","90","","3542.2","0.4","150.05","0.1","150.05","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Aegelinol","pyranocoumarin","","- C14 H14 O4 -","- C14 H14 O4 -","- C168 H168 O48 -","12","3","","Elasaad, Kossay; Alkhatib, Racha; Hennebelle, Thierry; Norberg, Bernadette; Wouters, Johan","Determination of the Absolute Configuration of Aegelinol by Crystallization of Its Inclusion Complex with beta-Cyclodextrin","Crystals","2012","2","4","1441","1454","10.3390/cryst2041441","","","0.71073","MoKα","","0.0522","0.0444","","","0.0956","0.1005","","","","","","1.097","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508401","10.7572","0.0003","9.7154","0.0003","20.5873","0.0006","90","","90.003","0.003","90","","2151.59","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H35 N O2 S -","- C23 H35 N O2 S -","- C92 H140 N4 O8 S4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker; Richter, Frank; Nerdinger, Sven; Schottenberger, Herwig","Improved Synthesis and Crystal Structure of Dalcetrapib","Crystals","2012","2","4","1455","1459","10.3390/cryst2041455","","","1.5418","CuKα","","0.0582","0.0392","","","0.089","0.0937","","","","","","0.934","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508403","11.0965","0.0005","13.0586","0.0006","16.6135","0.0008","90","","108.324","0.001","90","","2285.31","0.18","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H17 Mo N5 O3 -","- C25 H17 Mo N5 O3 -","- C100 H68 Mo4 N20 O12 -","4","1","","Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A.","Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives","Crystals","2012","1","2","47","58","10.3390/cryst1020047","","","0.71073","MoKα","","0.0719","0.0349","","","0.0622","0.07","","","","","","0.868","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508404","11.4788","0.0006","19.073","0.001","11.9881","0.0006","90","","95.179","0.001","90","","2613.9","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H21 Mo N5 O3 -","- C31 H21 Mo N5 O3 -","- C124 H84 Mo4 N20 O12 -","4","1","","Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A.","Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives","Crystals","2012","1","2","47","58","10.3390/cryst1020047","","","0.71073","MoKα","","0.039","0.0304","","","0.0719","0.0758","","","","","","1.037","","","","has coordinates","211332","2020-10-21","18:00:00",""
"1508405","8.4222","0.0003","21.5966","0.0009","12.5011","0.0005","90","","94.065","0.001","90","","2268.12","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H19 Mo N5 O3 -","- C24 H19 Mo N5 O3 -","- C96 H76 Mo4 N20 O12 -","4","1","","Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A.","Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives","Crystals","2012","1","2","47","58","10.3390/cryst1020047","","","0.71073","MoKα","","0.0345","0.0249","","","0.0614","0.0649","","","","","","1.007","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508406","12.3829","0.0003","7.9124","0.0002","11.0858","0.0003","90","","114.788","0.002","90","","986.1","0.05","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C H2 Ba O5 P -","- C H2 Ba O5 P -","- C8 H16 Ba8 O40 P8 -","8","1","","Iveson, Samuel J.; Johnston, Chloe B.; Harrison, William T.A.","Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4","Crystals","2012","1","2","59","68","10.3390/cryst1020059","","","0.71073","MoKα","","0.0168","0.0164","","","0.0392","0.0396","","","","","","1.143","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508407","12.7393","0.0007","13.0111","0.0007","5.605","0.0003","90","","104.208","0.004","90","","900.62","0.09","120","2","120","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C10 H18 Ba N2 O18 -","- C10 H18 Ba N2 O18 -","- C20 H36 Ba2 N4 O36 -","2","0.25","","Iveson, Samuel J.; Johnston, Chloe B.; Harrison, William T.A.","Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4","Crystals","2012","1","2","59","68","10.3390/cryst1020059","","","0.71073","MoKα","","0.0278","0.0266","","","0.0529","0.0537","","","","","","1.091","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508408","12.1143","0.0008","3.9556","0.0003","14.2781","0.0009","90","","90","","90","","684.2","0.08","293","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Lu2 S4 -","- Ba Lu2 S4 -","- Ba4 Lu8 S16 -","4","0.5","","Schurz, Christian M.; Schleid, Thomas","Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure","Crystals","2012","1","3","78","86","10.3390/cryst1030078","","","0.71069","MoKα","","0.0739","0.0643","","","0.1306","0.1361","","","","","","1.186","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508409","12.6132","0.0008","4.1089","0.0003","14.8774","0.0009","90","","90","","90","","771.04","0.09","293","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Lu2 Se4 -","- Ba Lu2 Se4 -","- Ba4 Lu8 Se16 -","4","0.5","","Schurz, Christian M.; Schleid, Thomas","Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure","Crystals","2012","1","3","78","86","10.3390/cryst1030078","","","0.71069","MoKα","","0.0303","0.0259","","","0.0566","0.058","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508410","13.5358","0.0008","4.3847","0.0003","15.9362","0.0009","90","","90","","90","","945.82","0.1","293","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Lu2 Te4 -","- Ba Lu2 Te4 -","- Ba4 Lu8 Te16 -","4","0.5","","Schurz, Christian M.; Schleid, Thomas","Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure","Crystals","2012","1","3","78","86","10.3390/cryst1030078","","","0.71069","MoKα","","0.0901","0.0603","","","0.0938","0.1032","","","","","","1.181","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508411","11.7671","0.0018","10.8528","0.0017","10.2115","0.0015","90","","90.213","0.003","90","","1304.1","0.3","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As7 Cs2 Na -","- As7 Cs2 Na -","- As28 Cs8 Na4 -","4","1","","Hua, He; Chauntae, Tyson; Svilen, Bobev","New Compounds with [As7]3- Clusters: Synthesis and Crystal Structures of the Zintl Phases Cs2NaAs7, Cs4ZnAs14 and Cs4CdAs14","Crystals","2012","1","3","87","98","10.3390/cryst1030087","","","0.71073","MoKα","","0.088","0.0441","","","0.0678","0.0812","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508412","10.608","0.003","16.761","0.005","14.363","0.004","90","","91.785","0.005","90","","2552.5","1.3","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As14 Cd Cs4 -","- As14 Cd Cs4 -","- As56 Cd4 Cs16 -","4","1","","Hua, He; Chauntae, Tyson; Svilen, Bobev","New Compounds with [As7]3- Clusters: Synthesis and Crystal Structures of the Zintl Phases Cs2NaAs7, Cs4ZnAs14 and Cs4CdAs14","Crystals","2012","1","3","87","98","10.3390/cryst1030087","","","0.71073","MoKα","","0.051","0.032","","","0.0554","0.061","","","","","","0.981","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508413","29.067","0.002","10.4714","0.0008","43.039","0.003","90","","128.092","0.001","90","","10309.9","1.3","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As14 Cs4 Zn -","- As14 Cs4 Zn -","- As224 Cs64 Zn16 -","16","4","","Hua, He; Chauntae, Tyson; Svilen, Bobev","New Compounds with [As7]3- Clusters: Synthesis and Crystal Structures of the Zintl Phases Cs2NaAs7, Cs4ZnAs14 and Cs4CdAs14","Crystals","2012","1","3","87","98","10.3390/cryst1030087","","","0.71073","MoKα","","0.0912","0.0436","","","0.0737","0.0893","","","","","","0.979","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508414","6.8712","0.0009","6.8712","0.0009","12.2531","0.0017","90","","90","","120","","501","0.12","293","2","293","2","","","","","","","","3","P -3 1 c","-P 3 2c","163","Tri-natrium-molybdo(III)hexa-chlorid","","","- Cl6 Mo Na3 -","- Cl6 Mo Na3 -","- Cl12 Mo2 Na6 -","2","0.166667","","Beran, Martin; Meyer, Gerd","Crystal Structure of Na3MoCl6","Crystals","2012","1","3","99","103","10.3390/cryst1030099","","","0.71073","MoKα","","0.035","0.0238","","","0.0671","0.0706","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508415","7.2279","0.0017","7.2279","0.0017","5.469","0.003","90","","90","","120","","247.44","0.16","120","2","120","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Ba Sn3 -","- Ba Sn3 -","- Ba2 Sn6 -","2","0.0833333","","Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen","Indium Doping in BaSn3-x Inx (0 <= x <= 0.2) with Ni3Sn Structure","Crystals","2012","1","3","104","111","10.3390/cryst1030104","","","0.71073","MoKα","","0.0137","0.0137","","","0.0301","0.0301","","","","","","1.321","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508416","7.2604","0.0013","7.2604","0.0013","5.382","0.002","90","","90","","120","","245.69","0.11","120","2","120","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ba In0.2 Sn2.8 -","- Ba In0.21 Sn2.79 -","- Ba2 In0.42 Sn5.58 -","2","0.0833333","","Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen","Indium Doping in BaSn3-x Inx (0 <= x <= 0.2) with Ni3Sn Structure","Crystals","2012","1","3","104","111","10.3390/cryst1030104","","","0.71073","MoKα","","0.0207","0.0207","","","0.041","0.041","","","","","","1.295","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508417","4.5383","0.0006","12.2486","0.0016","14.3747","0.0019","90","","90","","90","","799.06","0.18","120","2","120","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ba Ga1.79 Sn4.21 -","- Ba Ga1.79 Sn4.21 -","- Ba4 Ga7.16 Sn16.84 -","4","0.25","","Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen","Ternary Compounds in the Sn-Rich Section of the Ba-Ga-Sn System: Ba8Ga16-xSn30+x (1.1 <= x <= 2.8) Clathrates of Type-I and Type-VIII, and BaGa2-xSn4+x (x ? 0.2) with a Clathrate-like Structure","Crystals","2012","1","3","145","162","10.3390/cryst1030145","","","0.71073","MoKα","","0.0306","0.0258","","","0.0588","0.0606","","","","","","1.213","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508418","11.68","0.0012","11.68","0.0012","11.68","0.0012","90","","90","","90","","1593.4","0.3","293","2","293","2","","","","","","","","3","P m -3 n","-P 4n 2 3","223","","","","- Ba8 Ga14.5 Sn31.5 -","- Ba8 Ga14.456 Sn31.544 -","- Ba8 Ga14.456 Sn31.544 -","1","0.0208333","","Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen","Ternary Compounds in the Sn-Rich Section of the Ba-Ga-Sn System: Ba8Ga16-xSn30+x (1.1 <= x <= 2.8) Clathrates of Type-I and Type-VIII, and BaGa2-xSn4+x (x ? 0.2) with a Clathrate-like Structure","Crystals","2012","1","3","145","162","10.3390/cryst1030145","","","0.71073","MoKα","","0.0392","0.0295","","","0.0554","0.0577","","","","","","1.218","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508419","11.5843","0.0007","11.5843","0.0007","11.5843","0.0007","90","","90","","90","","1554.57","0.16","293","2","293","2","","","","","","","","3","I -4 3 m","I -4 2 3","217","","","","- Ba8 Ga13.2 Sn32.8 -","- Ba8 Ga13.212 Sn32.796 -","- Ba8 Ga13.212 Sn32.796 -","1","0.0208333","","Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen","Ternary Compounds in the Sn-Rich Section of the Ba-Ga-Sn System: Ba8Ga16-xSn30+x (1.1 <= x <= 2.8) Clathrates of Type-I and Type-VIII, and BaGa2-xSn4+x (x ? 0.2) with a Clathrate-like Structure","Crystals","2012","1","3","145","162","10.3390/cryst1030145","","","0.71073","MoKα","","0.0199","0.0187","","","0.0453","0.0456","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508420","19.032","0.001","47.979","0.003","17.596","0.001","90","","116.066","0.004","90","","14433.3","1.5","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H20 N6 Ni O8 -","- C24 H20 N6 Ni O8 -","- C576 H480 N144 Ni24 O192 -","24","6","","Prior, Timothy J.; Rujiwatra, Apinpus; Chimupala, Yothin","[Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating","Crystals","2012","1","3","178","194","10.3390/cryst1030178","","","0.71073","MoKα","","0.1102","0.0632","","","0.1449","0.1715","","","","","","0.965","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508421","17.247","0.007","4.9279","0.0018","12.24","0.005","90","","132.558","0.004","90","","766.3","0.5","200","2","200","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ba5 Cd2 O2 Sb4 -","- Ba5 Cd2 O2 Sb4 -","- Ba10 Cd4 O4 Sb8 -","2","0.25","","Darone, Gregory M.; Bobev, Svilen","Ba5Cd2Sb4O2, A New Antimonide Oxide with a Complex Structure","Crystals","2012","1","3","206","214","10.3390/cryst1030206","","","0.71073","MoKα","","0.0291","0.0241","","","0.0492","0.0513","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508422","13.7685","0.001","11.7274","0.0012","17.0023","0.0017","90","","115.197","0.006","90","","2484.1","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H20 Bi I5 O5 -","- C14 H20 Bi I5 O5 -","- C56 H80 Bi4 I20 O20 -","4","1","","Fiolka, Christoph; Richter, Mark; Pantenburg, Ingo; Mudring, Anja-Verena; Meyer, Gerd","(B15c5)BiI3(I2): Molecular Benzo-15-Crown-5‒BiI3 Complexes Bridged by Iodine Molecules to Chains","Crystals","2012","1","4","220","228","10.3390/cryst1040220","","","0.71073","MoKα","","0.0395","0.029","","","0.0637","0.0713","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508423","8.8565","0.0007","13.349","0.001","14.654","0.001","106.617","0.002","102.684","0.002","98.963","0.002","1574.7","0.2","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H27.91 B18 Cl2.09 Co S8 -","- C14 H27.907 B18 Cl2.093 Co S8 -","- C28 H55.814 B36 Cl4.186 Co2 S16 -","2","1","","Kazheva, Olga N.; Aleksandrov, Grigory G.; Kravchenko, Andrey V.; Starodub, Vladimir A.; Lobanova, Irina A.; Kosenko, Irina D.; Sivaev, Igor B.; Bregadze, Vladimir I.; Buravov, Lev I.; Dyachenko, Oleg A.","New Fulvalenium Salts of Cobalt Bis(dicarbollide): Crystal Structures and Electrical Conductivities","Crystals","2012","2","1","43","55","10.3390/cryst2010043","","","0.71073","MoKα","","0.114","0.059","","","0.0843","0.0971","","","","","","0.878","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508424","8.7106","0.0016","13.441","0.002","14.742","0.003","106.991","0.003","101.784","0.003","99.504","0.003","1568.6","0.5","120","2","120","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H27.75 B18 Br0.75 Cl1.25 Co S8 -","- C14 H27.752 B18 Br0.752 Cl1.248 Co S8 -","- C28 H55.504 B36 Br1.504 Cl2.496 Co2 S16 -","2","1","","Kazheva, Olga N.; Aleksandrov, Grigory G.; Kravchenko, Andrey V.; Starodub, Vladimir A.; Lobanova, Irina A.; Kosenko, Irina D.; Sivaev, Igor B.; Bregadze, Vladimir I.; Buravov, Lev I.; Dyachenko, Oleg A.","New Fulvalenium Salts of Cobalt Bis(dicarbollide): Crystal Structures and Electrical Conductivities","Crystals","2012","2","1","43","55","10.3390/cryst2010043","","","0.71073","MoKα","","0.2279","0.0761","","","0.091","0.1201","","","","","","0.866","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508425","10.809","0.001","16.187","0.001","20.412","0.001","100.22","0.01","100.43","0.01","107.21","0.01","3252.1","0.5","120","2","120","2","","","","","","","","7","P -1","-P 1","2","","","","- C36 H36.84 B18 Br1.16 Co O0.72 S32 -","- C35.98 H36.85 B18.02 Br1.159 Co O0.72 S32 -","- C71.96 H73.7 B36.04 Br2.318 Co2 O1.44 S64 -","2","1","","Kazheva, Olga N.; Aleksandrov, Grigory G.; Kravchenko, Andrey V.; Starodub, Vladimir A.; Lobanova, Irina A.; Kosenko, Irina D.; Sivaev, Igor B.; Bregadze, Vladimir I.; Buravov, Lev I.; Dyachenko, Oleg A.","New Fulvalenium Salts of Cobalt Bis(dicarbollide): Crystal Structures and Electrical Conductivities","Crystals","2012","2","1","43","55","10.3390/cryst2010043","","","0.71073","MoKα","","0.0643","0.0514","","","0.0916","0.0955","","","","","","0.849","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508426","8.7982","0.0006","8.8927","0.0007","9.7756","0.0005","67.827","0.006","86.181","0.005","71.794","0.007","671.68","0.09","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C8 H18 N12 -","- C8 H18 N12 -","- C16 H36 N24 -","2","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig","1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates","Crystals","2012","2","1","96","104","10.3390/cryst2010096","","","0.71073","MoKα","","0.049","0.038","","","0.0982","0.1023","","","","","","1.086","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508427","5.9696","0.0001","16.7493","0.0004","19.0799","0.0004","90","","90","","90","","1907.73","0.07","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C7 H15 N7 -","- C7 H15 N7 -","- C56 H120 N56 -","8","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig","1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates","Crystals","2012","2","1","96","104","10.3390/cryst2010096","","","0.71073","MoKα","","0.0491","0.0411","","","0.1081","0.1122","","","","","","1.061","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508428","12.6856","0.0003","8.82","0.0002","31.3885","0.0008","90","","99.39","0.002","90","","3464.91","0.15","233","2","233","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H58 N16 O8 -","- C20 H58 N16 O8 -","- C80 H232 N64 O32 -","4","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig","1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates","Crystals","2012","2","1","96","104","10.3390/cryst2010096","","","0.71073","MoKα","","0.0639","0.0417","","","0.0988","0.1083","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508429","8.8064","0.0003","11.1285","0.0003","10.5456","0.0003","90","","102.894","0.003","90","","1007.43","0.05","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H17 N7 O -","- C7 H17 N7 O -","- C28 H68 N28 O4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig","1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates","Crystals","2012","2","1","96","104","10.3390/cryst2010096","","","0.71073","MoKα","","0.0563","0.0379","","","0.0829","0.0889","","","","","","1.029","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508430","18.0338","0.0007","3.601","0.002","14.906","0.003","90","","91.94","0.01","90","","967.4","0.6","233","2","233","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C H3 Ag N6 -","- C H3 Ag N6 -","- C8 H24 Ag8 N48 -","8","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.","Synthesis and Crystal Structures of New 5,5'-Azotetrazolates","Crystals","2012","2","1","127","136","10.3390/cryst2010127","","","0.71073","MoKα","","0.0462","0.0368","","","0.0966","0.1038","","","","","","1.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508431","5.9032","0.0007","7.4591","0.0008","9.2538","0.0008","113.598","0.009","98.37","0.008","99.017","0.009","358.88","0.07","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N5 S -","- C4 H9 N5 S -","- C8 H18 N10 S2 -","2","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.","Synthesis and Crystal Structures of New 5,5'-Azotetrazolates","Crystals","2012","2","1","127","136","10.3390/cryst2010127","","","0.71073","MoKα","","0.0348","0.0297","","","0.0696","0.0731","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508432","5.9035","0.0009","13.388","0.002","11.3173","0.0019","90","","93.941","0.017","90","","892.4","0.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C5 H12 N5 P -","- C5 H12 N5 P -","- C20 H48 N20 P4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.","Synthesis and Crystal Structures of New 5,5'-Azotetrazolates","Crystals","2012","2","1","127","136","10.3390/cryst2010127","","","0.7107","MoKα","","0.0391","0.0303","","","0.0793","0.0816","","","","","","1.08","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508433","5.2452","0.0002","14.029","0.0004","10.7735","0.0004","90","","102.036","0.003","90","","775.34","0.05","173","2","173","2","","","","","","","synthesis as described","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 N5 O S -","- C4 H9 N5 O S -","- C16 H36 N20 O4 S4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.","Synthesis and Crystal Structures of New 5,5'-Azotetrazolates","Crystals","2012","2","1","127","136","10.3390/cryst2010127","","x-ray","0.7107","MoKα","","0.0312","0.0276","","","0.0703","0.0717","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508434","5.49","0.0004","8.4206","0.0006","10.3003","0.0006","78.564","0.005","85.796","0.006","81.876","0.006","461.53","0.06","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H14 N6 O -","- C6 H14 N6 O -","- C12 H28 N12 O2 -","2","1","","Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.","Synthesis and Crystal Structures of New 5,5'-Azotetrazolates","Crystals","2012","2","1","127","136","10.3390/cryst2010127","","","0.71073","MoKα","","0.0416","0.0345","","","0.0946","0.0983","","","","","","1.028","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508442","8.3243","0.0007","7.5173","0.0006","13.5465","0.0011","90","","90.908","0.001","90","","847.58","0.12","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- As6 Ga Na10 Nb -","- As6 Ga Na10 Nb -","- As12 Ga2 Na20 Nb2 -","2","0.5","","He, Hua; Tyson,Chauntae; Bobev, Svilen","Synthesis and Crystal Structures of the Quaternary Zintl Phases RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6","Crystals","2012","2","2","213","223","10.3390/cryst2020213","","","0.71073","MoKα","","0.0371","0.0263","","","0.0464","0.0492","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508443","22.843","0.006","4.7892","0.0012","16.861","0.004","90","","90","","90","","1844.6","0.8","200","2","200","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- As6 Ga3 Na8 Rb -","- As6 Ga3 Na8 Rb -","- As24 Ga12 Na32 Rb4 -","4","0.5","","He, Hua; Tyson,Chauntae; Bobev, Svilen","Synthesis and Crystal Structures of the Quaternary Zintl Phases RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6","Crystals","2012","2","2","213","223","10.3390/cryst2020213","","","0.71073","MoKα","","0.0619","0.0326","","","0.0521","0.0611","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508444","22.276","0.003","4.6947","0.0006","16.356","0.002","90","","90","","90","","1710.5","0.4","200","2","200","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ga3 Na8 P6 Rb -","- Ga3 Na8 P6 Rb -","- Ga12 Na32 P24 Rb4 -","4","0.5","","He, Hua; Tyson,Chauntae; Bobev, Svilen","Synthesis and Crystal Structures of the Quaternary Zintl Phases RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6","Crystals","2012","2","2","213","223","10.3390/cryst2020213","","","0.71073","MoKα","","0.0698","0.041","","","0.0625","0.0707","","","","","","1.104","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508445","15.7423","0.0013","13.2947","0.0011","33.81","0.003","90","","96.701","0.006","90","","7027.7","1","293","","293","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27 H20 N3 O0.5 S16 -","- C27 H16 N3 O0.5 S16.0002 -","- C216 H128 N24 O4 S128.002 -","8","1","","Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.","Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions","Crystals","2012","2","2","306","326","10.3390/cryst2020306","","x-ray","1.54178","Cukα","","0.1238","0.079","","","0.2246","0.2542","","","","","","0.966","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1508446","15.5152","0.0013","13.2644","0.001","33.673","0.002","90","","97.443","0.006","90","","6871.5","0.9","170","2","170","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H18 N3 O S16 -","- C25 H16 N3 O S16 -","- C200 H128 N24 O8 S128 -","8","1","","Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.","Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions","Crystals","2012","2","2","306","326","10.3390/cryst2020306","","","0.71073","MoKα","","0.1974","0.1562","","","0.4577","0.4738","","","","","","1.73","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508447","17.3403","0.0013","20.1481","0.0015","23.9412","0.0018","84.225","0.006","69.596","0.007","76.254","0.006","7613.6","1.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H21 N4 O2 S16 -","- C29 H21 N4 O2 S16 -","- C232 H168 N32 O16 S128 -","8","4","","Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.","Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions","Crystals","2012","2","2","306","326","10.3390/cryst2020306","","","0.71073","MoKα","","0.4861","0.1015","","","0.1248","0.1793","","","","","","0.758","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1508448","10.2496","0.0007","11.2314","0.001","18.0649","0.0011","96.525","0.006","90.593","0.005","115.397","0.007","1862.4","0.3","170","2","170","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H21 N4 O2 S16 -","- C29 H21 N4 O2 S16 -","- C58 H42 N8 O4 S32 -","2","1","","Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.","Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions","Crystals","2012","2","2","306","326","10.3390/cryst2020306","","","0.71073","MoKα","","0.0965","0.0487","","","0.1018","0.1171","","","","","","0.888","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508449","7.6688","0.0003","12.6432","0.0004","22.6204","0.0005","98.43","0.002","98.463","0.002","106.246","0.003","2041.6","0.12","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C31 H24.5 Cl1.5 N4 O2 S16 -","- C31 H23 Cl1.5 N4 O2 S16 -","- C62 H46 Cl3 N8 O4 S32 -","2","1","","Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.","Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions","Crystals","2012","2","2","306","326","10.3390/cryst2020306","","","0.71073","MoKα","","0.0611","0.0506","","","0.1252","0.1363","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508450","7.0227","0.0002","12.676","0.0003","13.1732","0.0003","62.169","0.001","76.282","0.001","78.615","0.001","1002.31","0.04","150","2","150","2","","","","","","","","7","P -1","-P 1","2","EDT-TTF-I, DDQ","3-iodo-3',4'-ethylenedithio-tetrathiafulvalene, dichlorodicyanobenzoquinone","","- C16 H5 Cl2 I N2 O2 S6 -","- C16 H5 Cl2 I N2 O2 S6 -","- C32 H10 Cl4 I2 N4 O4 S12 -","2","1","","Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc","Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs","Crystals","2012","2","2","327","337","10.3390/cryst2020327","","","0.71073","MoKα","","0.0449","0.0341","","","0.0819","0.0967","","","","","","1.083","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508451","7.4173","0.0009","12.9354","0.0015","21.258","0.003","79.6","0.004","85.564","0.004","75.854","0.004","1944.1","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","(EDT-TTF-I2)2,DDQ,CH3CN","bis(3,4-diiodo-3',4'-ethyleneditio-tetrathiafulvalene), dichlorodicyanobenzoquinone, acetenitrile","","- C26 H11 Cl2 I4 N3 O2 S12 -","- C26 H11 Cl2 I4 N3 O2 S12 -","- C52 H22 Cl4 I8 N6 O4 S24 -","2","1","","Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc","Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs","Crystals","2012","2","2","327","337","10.3390/cryst2020327","","","0.71073","MoKα","","0.0676","0.0426","","","0.1145","0.1444","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508452","10.7727","0.0012","11.3734","0.0012","23.982","0.003","98.566","0.004","95.298","0.004","116.168","0.004","2566.1","0.5","213","2","213","2","","","","","","","","5","P -1","-P 1","2","","","","- C84 H152 N4 O32 W10 -","- C84 H152 N4 O32 W10 -","- C84 H152 N4 O32 W10 -","1","0.5","","Ito, Takeru; Fujimoto, Nozomu; Uchida, Sayaka; Iijima, Jun; Naruke, Haruo; Mizuno, Noritaka","Polyoxotungstate-Surfactant Layered Crystal toward Conductive Inorganic-Organic Hybrid","Crystals","2012","2","2","362","373","10.3390/cryst2020362","","","0.71075","MoKα","","0.0426","0.0354","","","0.0807","0.0842","","","","","","1.092","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508453","42.054","0.004","12.3735","0.0009","4.276","0.0003","90","","90","","90","","2225","0.3","273","","273","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C16 H10 Au N4 S6 Se2 -","- C16 H10 Au N4 S6 Se2 -","- C64 H40 Au4 N16 S24 Se8 -","4","0.5","","Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji","Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts","Crystals","2012","2","2","393","412","10.3390/cryst2020393","","","0.71075","MoKα","","0.0593","0.0535","","","0.1123","0.1154","","","","","","1.214","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508454","8.532","0.006","9.75","0.007","13.597","0.01","94.949","0.017","94.723","0.014","93.783","0.013","1120","1.4","120","","120","","","","","","","","","6","P -1","-P 1","2","","","","- C12 H11 O4.5 Re S6 Se2 -","- C12 H10 O4.5 Re S6 Se2 -","- C24 H20 O9 Re2 S12 Se4 -","2","1","","Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji","Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts","Crystals","2012","2","2","393","412","10.3390/cryst2020393","","","0.71075","MoKα","","0.1084","0.0835","","","0.2044","0.2303","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508455","7.893","0.002","8.594","0.003","34.646","0.01","89.481","0.008","84.178","0.006","77.788","0.004","2284.9","1.2","273","","273","","","","","","","","","6","P -1","-P 1","2","","","","- C25 H22 Cl I6 S12 Se4 -","- C25 H22 Cl I6 S12 Se4 -","- C50 H44 Cl2 I12 S24 Se8 -","2","1","","Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji","Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts","Crystals","2012","2","2","393","412","10.3390/cryst2020393","","","0.71075","MoKα","","0.1006","0.0654","","","0.1587","0.1813","","","","","","1.094","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508456","8.443","0.002","8.859","0.002","16.686","0.005","84.118","0.011","89.712","0.013","68.365","0.009","1153.3","0.5","273","","273","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H12 I3 S6 Se2 -","- C14 H12 I3 S6 Se2 -","- C28 H24 I6 S12 Se4 -","2","1","","Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji","Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts","Crystals","2012","2","2","393","412","10.3390/cryst2020393","","","0.71075","MoKα","","0.0972","0.0455","","","0.0993","0.1235","","","","","","0.902","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508457","7.6672","0.0008","9.8657","0.0011","17.9733","0.0012","91.151","0.009","93.636","0.007","102.434","0.009","1324.2","0.2","294","2","294","2","","","","","","","","7","P -1","-P 1","2","","","","- C30 H24 Cl5 N O Os S24 -","- C30 H24 Cl5 N O Os S24 -","- C30 H24 Cl5 N O Os S24 -","1","0.5","","Zorina, Leokadiya; Simonov, Sergey; Canadell, Enric; Shibaeva, Rimma","Single-Crystal-to-Single-Crystal Transformation from delta-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to beta''""-(BEDT-TTF)3[OsNOCl5]","Crystals","2012","2","2","627","642","10.3390/cryst2020627","","","0.71073","MoKα","","0.0675","0.0475","","","0.1277","0.1376","","","","","","1.083","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508458","9.143","0.003","19.352","0.005","10.894","0.003","90","","106.286","0.005","90","","1850.2","0.9","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 N6 O8 -","- C36 H42 N6 O8 -","- C72 H84 N12 O16 -","2","0.5","","Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi","Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives","Crystals","2012","2","2","662","668","10.3390/cryst2020662","","","0.71075","MoKα","","","0.0854","","","","0.298","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508459","12.89","0.004","9.7","0.003","16.89","0.005","90","","102.92","0.005","90","","2058.3","1.1","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C36 H44 Cl4 N6 O8 -","- C36 H44 Cl4 N6 O8 -","- C72 H88 Cl8 N12 O16 -","2","0.5","","Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi","Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives","Crystals","2012","2","2","662","668","10.3390/cryst2020662","","","0.71075","MoKα","","","0.0607","","","","0.1906","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508460","12","0.004","6.72","0.0019","24.4","0.007","90","","92.21","0.006","90","","1966.2","1","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H42 N6 O8 -","- C40 H42 N6 O8 -","- C80 H84 N12 O16 -","2","0.5","","Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi","Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives","Crystals","2012","2","2","662","668","10.3390/cryst2020662","","","0.71075","MoKα","","","0.0635","","","","0.1763","","","","","","0.876","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508461","7.2831","0.0015","10.522","0.002","11.41","0.002","83.38","0.03","80.83","0.03","82.02","0.03","851","0.3","113","2","113","2","","","","","","","","4","P -1","-P 1","2","","methyl 4-hydroxy-3-nitrobenzoate","","- C8 H7 N O5 -","- C8 H7 N O5 -","- C32 H28 N4 O20 -","4","2","","Fu, Xin-Ling; Li, Jiang-Sheng; Simpson, Jim","Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate","Crystals","2012","2","2","669","674","10.3390/cryst2020669","","","0.71073","MoKα","","0.1583","0.1002","","","0.2139","0.2519","","","","","","0.951","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508462","14.325","0.007","6.403","0.003","36.893","0.019","90","","97.543","0.005","90","","3355","3","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H12 Pd2 S20 Sb -","- C16 H12 Pd2 S20 Sb -","- C64 H48 Pd8 S80 Sb4 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.0316","","","","0.0775","","","","","","1.022","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508463","14.379","0.003","6.3539","0.0012","36.496","0.007","90","","98.07","0.002","90","","3301.4","1.1","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H12 P Pd2 S20 -","- C16 H12 P Pd2 S20 -","- C64 H48 P4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.0271","","","","0.0939","","","","","","1.153","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508464","14.383","0.004","6.3691","0.0015","36.672","0.009","90","","97.793","0.003","90","","3328.4","1.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H12 As Pd2 S20 -","- C16 H12 As Pd2 S20 -","- C64 H48 As4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.031","","","","0.067","","","","","","1.06","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508465","14.503","0.003","6.3989","0.0012","37.244","0.007","90","","97.352","0.002","90","","3427.9","1.2","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C17 H14 Pd2 S20 Sb -","- C17 H13 Pd2 S20 Sb -","- C68 H52 Pd8 S80 Sb4 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71073","MoKα","","0.0376","0.0307","","","0.0684","0.0713","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508466","14.437","0.004","6.3614","0.0015","37.243","0.009","90","","96.938","0.003","90","","3395.3","1.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C17 H14 P Pd2 S20 -","- C17 H14 P Pd2 S20 -","- C68 H56 P4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.0324","","","","0.082","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508467","14.448","0.004","6.3715","0.0018","37.282","0.011","90","","96.973","0.003","90","","3406.6","1.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C17 H14 As Pd2 S20 -","- C17 H16 As Pd2 S20 -","- C68 H64 As4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.033","","","","0.0835","","","","","","1.042","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508468","14.628","0.004","6.4235","0.0015","37.577","0.009","90","","97.577","0.002","90","","3500","1.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 Pd2 S20 Sb -","- C18 H16 Pd2 S20 Sb -","- C72 H64 Pd8 S80 Sb4 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71073","MoKα","","0.0467","0.0375","","","0.0899","0.092","","","","","","1.158","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508469","14.473","0.003","6.3918","0.0013","37.859","0.008","90","","96.009","0.003","90","","3483","1.3","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 P Pd2 S20 -","- C18 H16 P Pd2 S20 -","- C72 H64 P4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.0323","","","","0.0931","","","","","","1.036","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508470","14.495","0.004","6.4","0.0015","37.816","0.01","90","","96.388","0.003","90","","3486.3","1.6","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 As Pd2 S20 -","- C18 H16 As Pd2 S20 -","- C72 H64 As4 Pd8 S80 -","4","0.5","","Kato, Reizo; Hengbo, Cui","Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)","Crystals","2012","2","3","861","874","10.3390/cryst2030861","","","0.71075","MoKα","","","0.0316","","","","0.0983","","","","","","1.082","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508471","7.5434","0.0003","15.5493","0.0007","12.7552","0.0004","90","","90.198","0.003","90","","1496.11","0.1","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H10 Br3 F6 N2 P -","- C8 H10 Br3 F6 N2 P -","- C32 H40 Br12 F24 N8 P4 -","4","1","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.0805","0.0548","","","0.1206","0.1378","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508472","23.6138","0.0003","23.6138","0.0003","18.8371","0.0004","90","","90","","90","","10503.8","0.3","173","2","173","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C7 H8 B Br3 F4 N2 -","- C7 H8 B Br3 F4 N2 -","- C224 H256 B32 Br96 F128 N64 -","32","2","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.0597","0.0427","","","0.0974","0.1053","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508473","7.1109","0.0002","7.8014","0.0002","15.6397","0.0005","90","","90","","90","","867.61","0.04","173","2","173","2","","","","","","","","4","P b c 21","P 2c -2b","29","","","","- C6 H3 Br3 N2 -","- C6 H3 Br3 N2 -","- C24 H12 Br12 N8 -","4","1","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.0205","0.0191","","","0.0421","0.0427","","","","","","1.091","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508474","8.2368","0.0005","13.4522","0.0008","13.6605","0.0006","92.476","0.004","100.965","0.004","92.884","0.005","1481.96","0.14","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H8 Br3 F6 N2 P -","- C8 H8 Br3 F6 N2 P -","- C32 H32 Br12 F24 N8 P4 -","4","2","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","1.5418","CuKα","","0.0433","0.0392","","","0.1024","0.1057","","","","","","1.027","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508475","23.4674","0.0004","23.4674","0.0004","18.6531","0.0004","90","","90","","90","","10272.6","0.3","173","2","173","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C7 H6 B Br3 F4 N2 -","- C7 H6 B Br3 F4 N2 -","- C224 H192 B32 Br96 F128 N64 -","32","2","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.057","0.0436","","","0.1031","0.1096","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508476","7.5438","0.0004","8.6311","0.0005","15.9716","0.0007","75.02","0.004","87.083","0.004","66.58","0.005","920.25","0.09","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C9 H6 Br3 F6 N3 O4 S2 -","- C9 H6 Br3 F6 N3 O4 S2 -","- C18 H12 Br6 F12 N6 O8 S4 -","2","1","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.0605","0.0392","","","0.0912","0.095","","","","","","0.937","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508477","7.6729","0.0004","7.8858","0.0005","15.8383","0.0007","90.001","0.004","88.104","0.004","62.169","0.008","846.88","0.1","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H8 Br5 F6 N2 P -","- C8 H8 Br5 F6 N2 P -","- C16 H16 Br10 F12 N4 P2 -","2","1","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.0569","0.0425","","","0.1024","0.1097","","","","","","1.072","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508478","7.32","0.0007","11.5867","0.0012","18.1972","0.0016","87.611","0.008","81.121","0.008","86.375","0.008","1521","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 Br6 N2 -","- C8 H8 Br6 N2 -","- C32 H32 Br24 N8 -","4","2","","Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig","Halogen Interactions in 2,4,5-Tribromoimidazolium Salts","Crystals","2012","2","3","1017","1033","10.3390/cryst2031017","","","0.71073","MoKα","","0.065","0.0404","","","0.0615","0.0707","","","","","","1.005","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508479","9.208","0.0004","14.0485","0.0007","10.3826","0.0006","90","","90","","90","","1343.08","0.12","295","2","295","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C15 H15 N O S -","- C15 H15 N O S -","- C60 H60 N4 O4 S4 -","4","1","","Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.","Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives","Crystals","2012","2","3","1058","1066","10.3390/cryst2031058","","","0.7107","MoKα","","0.0454","0.0372","","","0.0868","0.092","","","","","","1.043","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508480","10.6092","0.0008","10.8355","0.0008","11.1346","0.0009","90","","98.643","0.006","90","","1265.45","0.17","130","1","130","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H12 Cl N O S -","- C13 H12 Cl N O S -","- C52 H48 Cl4 N4 O4 S4 -","4","1","","Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.","Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives","Crystals","2012","2","3","1058","1066","10.3390/cryst2031058","","","1.5418","CuKα","","0.0356","0.035","","","0.0986","0.0992","","","","","","1.07","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508481","10.3738","0.0007","10.8501","0.0007","11.8301","0.0009","90","","98.615","0.007","90","","1316.53","0.16","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H12 Cl N O S -","- C13 H12 Cl N O S -","- C52 H48 Cl4 N4 O4 S4 -","4","1","","Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.","Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives","Crystals","2012","2","3","1058","1066","10.3390/cryst2031058","","","0.7107","MoKα","","0.0882","0.0656","","","0.1763","0.1929","","","","","","1.08","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508482","5.2296","0.001","11.006","0.002","31.718","0.006","90","","93.903","0.006","90","","1821.4","0.6","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 O S4 Se4 -","- C14 H10 O S4 Se4 -","- C56 H40 O4 S16 Se16 -","4","1","","Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji","Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene","Crystals","2012","2","3","1092","1107","10.3390/cryst2031092","","","0.7107","MoKα","","0.0918","0.0601","","","0.1397","0.1596","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508483","7.917","0.003","10.582","0.003","15.979","0.005","76.666","0.016","89.916","0.017","89.124","0.019","1302.4","0.7","293","","293","","","","","","","","","8","P -1","-P 1","2","","","","- C17 H12.5 Cl0.5 F6 O P S4 Se4 -","- C17 H12.5 Cl0.5 F6 O P S4 Se4 -","- C34 H25 Cl F12 O2 P2 S8 Se8 -","2","1","","Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji","Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene","Crystals","2012","2","3","1092","1107","10.3390/cryst2031092","","","0.7107","MoKα","","0.128","0.0786","","","0.2454","0.2846","","","","","","0.964","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1508484","12.666","0.003","14.299","0.004","16.289","0.005","85.39","0.02","88.219","0.019","79.788","0.018","2893.6","1.4","293","","293","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H30 Cl2 F12 P2 S10 Se8 -","- C40 H30.01 Cl1.99 F12 P2 S10 Se8 -","- C80 H60.02 Cl3.98 F24 P4 S20 Se16 -","2","1","","Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji","Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene","Crystals","2012","2","3","1092","1107","10.3390/cryst2031092","","","0.7107","MoKα","","0.1263","0.0745","","","0.2084","0.2674","","","","","","0.974","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508485","17.6219","0.0006","10.8735","0.0003","15.3216","0.0005","90","","102.864","0.003","90","","2862.11","0.16","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide","","- C16 H13 F2 N3 O -","- C16 H13 F2 N3 O -","- C128 H104 F16 N24 O8 -","8","1","","Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.","Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide","Crystals","2012","2","3","1108","1115","10.3390/cryst2031108","","","0.71073","MoKα","","0.0655","0.0511","","","0.1333","0.1441","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508486","14.339","0.002","11.1478","0.0017","9.541","0.002","90","","107.007","0.018","90","","1458.4","0.5","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide","","- C16 H13 F2 N3 S -","- C16 H13 F2 N3 S -","- C64 H52 F8 N12 S4 -","4","1","","Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.","Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide","Crystals","2012","2","3","1108","1115","10.3390/cryst2031108","","","0.71073","MoKα","","0.0575","0.0413","","","0.0959","0.1047","","","","","","1.004","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508487","15.7896","0.0009","15.7896","0.0009","20.8659","0.0014","90","","90","","90","","5202.1","0.5","293","2","293","2","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","","","- Ce10 O Se14 -","- Ce10 O Se14 -","- Ce80 O8 Se112 -","8","0.25","","Weber, Frank A.; Schurz, Christian M.; Frunder, Susanne; Kuhn, Charlotte F.; Schleid, Thomas","The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14 with M = La-Nd","Crystals","2012","2","3","1136","1145","10.3390/cryst2031136","","","0.71069","MoKα","","0.0661","0.0337","","","0.0506","0.0572","","","","","","0.973","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508488","15.9204","0.0009","15.9204","0.0009","21.0648","0.0014","90","","90","","90","","5339.1","0.6","293","2","293","2","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","","","- La10 O Se14 -","- La10 O Se14 -","- La80 O8 Se112 -","8","0.25","","Weber, Frank A.; Schurz, Christian M.; Frunder, Susanne; Kuhn, Charlotte F.; Schleid, Thomas","The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14 with M = La-Nd","Crystals","2012","2","3","1136","1145","10.3390/cryst2031136","","","0.71069","MoKα","","0.0692","0.0381","","","0.0709","0.0784","","","","","","0.986","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508489","15.5983","0.0008","15.5983","0.0008","20.6291","0.0012","90","","90","","90","","5019.2","0.5","293","2","293","2","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","","","- Nd10 O Se14 -","- Nd10 O Se14 -","- Nd80 O8 Se112 -","8","0.25","","Weber, Frank A.; Schurz, Christian M.; Frunder, Susanne; Kuhn, Charlotte F.; Schleid, Thomas","The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14 with M = La-Nd","Crystals","2012","2","3","1136","1145","10.3390/cryst2031136","","","0.71069","MoKα","","0.049","0.0377","","","0.0892","0.0957","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508490","15.6874","0.0008","15.6874","0.0008","20.7342","0.0013","90","","90","","90","","5102.6","0.5","293","2","293","2","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","","","- O Pr10 Se14 -","- O Pr10 Se14 -","- O8 Pr80 Se112 -","8","0.25","","Weber, Frank A.; Schurz, Christian M.; Frunder, Susanne; Kuhn, Charlotte F.; Schleid, Thomas","The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14 with M = La-Nd","Crystals","2012","2","3","1136","1145","10.3390/cryst2031136","","","0.71069","MoKα","","0.0518","0.0317","","","0.0615","0.0674","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508491","7.3259","0.0001","7.3259","0.0001","67.5487","0.0012","90","","90","","90","","3625.26","0.1","293","2","293","2","","","","","","","","6","I -4 2 d","I -4 2bw","122","","","","- C12 H10 Au0.94 Cl1.88 N2 S6 -","- C12 H10 Au0.94 Cl1.88 N2 S6 -","- C96 H80 Au7.52 Cl15.04 N16 S48 -","8","0.5","","Psycharis, Vassilis; Mousdis, George A.; Murata, Keizo; Papavassiliou, George C.","Structural and Electrical Properties of the tau-(P-S,S-DMEDT-TTF)2 (AuCl2) (AuCl2)y Compound with (y <> 0.9)","Crystals","2012","2","3","1283","1290","10.3390/cryst2031283","","","0.71073","MoKα","","0.0501","0.0441","","","0.1031","0.1075","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508492","7.3066","0.0001","7.3066","0.0001","67.3719","0.0012","90","","90","","90","","3596.74","0.09","260","2","260","2","","","","","","","","6","I -4 2 d","I -4 2bw","122","","","","- C12 H10 Au0.94 Cl1.88 N2 S6 -","- C12 H10 Au0.951 Cl1.902 N2 S6 -","- C96 H80 Au7.608 Cl15.216 N16 S48 -","8","0.5","","Psycharis, Vassilis; Mousdis, George A.; Murata, Keizo; Papavassiliou, George C.","Structural and Electrical Properties of the tau-(P-S,S-DMEDT-TTF)2 (AuCl2) (AuCl2)y Compound with (y <> 0.9)","Crystals","2012","2","3","1283","1290","10.3390/cryst2031283","","","1.54178","CuKα","","0.049","0.0455","","","0.109","0.111","","","","","","1.113","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508493","15.6941","0.0006","10.7909","0.0004","8.6586","0.0003","90","","102.184","0.004","90","","1433.33","0.09","125","1","125","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H13 Cl N2 O S -","- C15 H13 Cl N2 O S -","- C60 H52 Cl4 N8 O4 S4 -","4","1","","Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R.","Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one","Crystals","2012","2","3","1347","1356","10.3390/cryst2031347","","","0.7107","MoKα","","0.0428","0.0343","","","0.083","0.0882","","","","","","1.032","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508494","15.5187","0.0008","10.9358","0.0005","8.8141","0.0004","90","","101.245","0.005","90","","1467.12","0.12","230","1","230","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H13 Cl N2 O S -","- C15 H13 Cl N2 O S -","- C60 H52 Cl4 N8 O4 S4 -","4","1","","Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R.","Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one","Crystals","2012","2","3","1347","1356","10.3390/cryst2031347","","","0.7107","MoKα","","0.0688","0.0455","","","0.1054","0.1195","","","","","","1.018","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508495","15.1766","0.0019","11.2809","0.0014","8.9334","0.0014","90","","98.726","0.013","90","","1511.7","0.4","380","1","380","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H13 Cl N2 O S -","- C15 H13 Cl N2 O S -","- C60 H52 Cl4 N8 O4 S4 -","4","1","","Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R.","Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one","Crystals","2012","2","3","1347","1356","10.3390/cryst2031347","","","0.7107","MoKα","","0.1157","0.0645","","","0.1757","0.2065","","","","","","0.993","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508496","5.1024","0.0003","8.2922","0.0005","9.3064","0.0006","90","","90","","90","","393.75","0.04","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H4 N2 O -","- C3 H4 N2 O -","- C12 H16 N8 O4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker","Crystal Structures of 1-Hydroxyimidazole and Its Salts","Crystals","2012","2","4","1492","1501","10.3390/cryst2041492","","","1.5418","CuKα","","0.0315","0.0301","","","0.0818","0.0829","","","","","","1.058","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508497","4.2693","0.0002","10.7541","0.0004","10.9756","0.0004","90","","93.535","0.003","90","","502.96","0.04","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H5 Cl N2 O -","- C3 H5 Cl N2 O -","- C12 H20 Cl4 N8 O4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker","Crystal Structures of 1-Hydroxyimidazole and Its Salts","Crystals","2012","2","4","1492","1501","10.3390/cryst2041492","","","0.71073","MoKα","","0.0251","0.0232","","","0.0611","0.0625","","","","","","1.116","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508498","4.4182","0.0002","11.0416","0.0006","11.2015","0.0006","90","","94.081","0.004","90","","545.07","0.05","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H5 Br N2 O -","- C3 H5 Br N2 O -","- C12 H20 Br4 N8 O4 -","4","1","","Laus, Gerhard; Kahlenberg, Volker","Crystal Structures of 1-Hydroxyimidazole and Its Salts","Crystals","2012","2","4","1492","1501","10.3390/cryst2041492","","","0.71073","MoKα","","0.0225","0.0194","","","0.0445","0.0465","","","","","","0.905","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508499","6.5611","0.001","7.7322","0.0011","12.1134","0.0014","97.82","0.011","91.912","0.011","113.295","0.014","556.62","0.15","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H10 N4 O6 S -","- C6 H10 N4 O6 S -","- C12 H20 N8 O12 S2 -","2","1","","Laus, Gerhard; Kahlenberg, Volker","Crystal Structures of 1-Hydroxyimidazole and Its Salts","Crystals","2012","2","4","1492","1501","10.3390/cryst2041492","","","0.71073","MoKα","","0.0538","0.0387","","","0.0857","0.0967","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508500","3.6216","0.0006","17.385","0.003","9.0259","0.0013","90","","90.499","0.013","90","","568.26","0.16","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C3 H5 N3 O4 -","- C3 H5 N3 O4 -","- C12 H20 N12 O16 -","4","1","","Laus, Gerhard; Kahlenberg, Volker","Crystal Structures of 1-Hydroxyimidazole and Its Salts","Crystals","2012","2","4","1492","1501","10.3390/cryst2041492","","","1.5418","CuKα","","0.0317","0.0305","","","0.0741","0.0751","","","","","","1.101","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508501","11.601","0.002","10.39","0.002","10.498","0.002","90","","115.15","0.03","90","","1145.4","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bismuthethandisulfonato","","- C3 H10 Bi O11 S3 -","- C3 H10 Bi O11 S3 -","- C12 H40 Bi4 O44 S12 -","4","1","","Gschwind, Fabienne; Jansen, Martin","An Unusual Bismuth Ethanedisulfonate Network","Crystals","2012","2","4","1374","1381","10.3390/cryst2041374","","x-ray","0.71073","MoKα","","0.0386","0.0283","","","0.0475","0.0492","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513836","14.477","0.0013","10.8678","0.0009","21.627","0.002","90","","122.78","0.006","90","","2860.8","0.5","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Tetraguaninium decatungstate acetonitrile tetrahydrate","Tetraguaninium di-mu5-oxo-icosa-mu-oxo-decaoxodecatungstate acetonitrile tetrahydrate","","- C22 H37 N20 O41 W10 -","- C22 H27 N21 O41 W10 -","- C44 H54 N42 O82 W20 -","2","0.5","","Kulikov, Vladislav; Meyer, Gerd","Polyoxotungstates in Molecular Boxes of Purine Bases","Crystals","2014","4","1","64","","10.3390/cryst4010064","","","0.71073","MoKα","","0.0612","0.0434","","","0.1103","0.1316","","","","","","1.073","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513837","16.81","0.003","13.0514","0.0019","15.675","0.003","90","","109.73","0.013","90","","3237.1","1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Ditheobrominium hexatungstate dihydrate","Ditheobrominium μ6-oxo-dodeca-μ-oxo-hexaoxohexatungstate(VI) dihydrate","","- C14 H22 N8 O25 W6 -","- C14 H18 N8 O25 W6 -","- C56 H72 N32 O100 W24 -","4","0.5","","Kulikov, Vladislav; Meyer, Gerd","Polyoxotungstates in Molecular Boxes of Purine Bases","Crystals","2014","4","1","64","","10.3390/cryst4010064","","","0.71073","MoKα","","0.1037","0.0361","","","0.0628","0.0745","","","","","","0.75","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513838","13.4905","0.0012","15.1707","0.0014","17.0692","0.0017","79.594","0.008","89.386","0.008","70.001","0.007","3223.8","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Hydronium tritheobrominium decatungstate trihydrate","Hydronium tritheobrominium di-mu5-oxo-icosa-mu-oxo-decaoxodecatungstate hemipentadecahydrate","","- C21 H45 N12 O46.5 W10 -","- C21 H27 N12 O46.5 W10 -","- C42 H54 N24 O93 W20 -","2","1","","Kulikov, Vladislav; Meyer, Gerd","Polyoxotungstates in Molecular Boxes of Purine Bases","Crystals","2014","4","1","64","","10.3390/cryst4010064","","","0.71073","MoKα","","0.059","0.0347","","","0.0847","0.095","","","","","","0.882","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518356","7.8532","0.0016","10","0.002","13.192","0.003","90","","105.06","0.03","90","","1000.4","0.4","210","2","210","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C2 H13 Co N4 O9 -","- C2 H13 Co N4 O9 -","- C8 H52 Co4 N16 O36 -","4","1","","Hrib, Cristian; Blaurock, Steffen; Edelmann, Frank","Crystallization and Structure Determination of Fac-Triammin-Aquo-Oxalato-Cobalt (III)-Nitrate Monohydrate","Crystals","2014","4","4","490","","10.3390/cryst4040490","","","0.71073","MoKα","","0.0793","0.0525","","","0.126","0.1327","","","","","","0.881","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1520321","4.5659","0.0001","4.5659","0.0001","14.1764","0.0004","90","","90","","120","","255.947","0.011","100","2","100","2","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B Ga O3 -","- B Ga O3 -","- B6 Ga6 O18 -","6","0.166667","","Wang, Shichao; Ye, Ning; Poeppelmeier, Kenneth","Flux Growth and Crystal Structure Refinement of Calcite Type Borate GaBO3","Crystals","2015","5","2","252","","10.3390/cryst5020252","","x-ray","0.71073","MoKα","","0.0155","0.0153","","","0.0432","0.0433","","","","","","1.172","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1529351","30.669","0.006","9.919","0.002","19.894","0.004","90","","110.18","0.03","90","","5680","2","123","2","123","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C4 H48 K0.28 N16 Ni2 O4 Rb7.72 Si18 -","- C4 H48 K0.274 N16 Ni2 O4 Rb7.725 Si18 -","- C16 H192 K1.096 N64 Ni8 O16 Rb30.9 Si72 -","4","0.5","","Gärtner, Stefanie; Hamberger, Markus; Korber, Nikolaus","The First Chelate-Free Crystal Structure of a Silicide Transition Metal Complex [K0.28Rb7.72Si9Ni(CO)2]2·16NH3","Crystals","2015","5","3","275","","10.3390/cryst5030275","","","0.71073","MoKα","","0.0568","0.0349","","","0.0667","0.0711","","","","","","0.954","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1529352","8.0275","0.001","7.8676","0.0013","34.961","0.005","90","","90.106","0.009","90","","2208","0.6","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid","","- C20 H9 N3 O9 S4 -","- C20 H9 N3 O9 S4 -","- C80 H36 N12 O36 S16 -","4","1","","Salmerón-Valverde, Amparo; Bernès, Sylvain","Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions","Crystals","2015","5","3","283","","10.3390/cryst5030283","","","0.71073","MoKα","","0.0873","0.049","","","0.1196","0.1458","","","","","","1.037","","","","has coordinates","152922","2020-10-21","18:00:00",""
"1529353","19.078","0.005","7.2068","0.0014","19.443","0.004","90","","117.833","0.012","90","","2364","0.9","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid methyl ester","","- C21 H11 N3 O9 S4 -","- C21 H11 N3 O9 S4 -","- C84 H44 N12 O36 S16 -","4","1","","Salmerón-Valverde, Amparo; Bernès, Sylvain","Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions","Crystals","2015","5","3","283","","10.3390/cryst5030283","","","0.71073","MoKα","","0.1057","0.0482","","","0.0971","0.1161","","","","","","1.002","","","","has coordinates","152922","2020-10-21","18:00:00",""
"1540501","12.757","0.006","19.268","0.009","6.503","0.003","90","","90","","90","","1598.4","1.3","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Strontium gallium arsenide (3/1/3)","Strontium gallium arsenide (3/1/3)","","- As3 Ga Sr3 -","- As3 Ga Sr3 -","- As24 Ga8 Sr24 -","8","1","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0506","0.0274","","","0.0371","0.0431","","","","","","1.047","","","","has coordinates","170120","2020-10-21","18:00:00",""
"1540502","19.854","0.003","6.8636","0.0009","13.2849","0.0017","90","","90","","90","","1810.3","0.4","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Barium aluminium arsenide (3/1/3)","Barium aluminium arsenide (3/1/3)","","- Al As3 Ba3 -","- Al As3 Ba3 -","- Al8 As24 Ba24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0207","0.0168","","","0.035","0.0358","","","","","","1.003","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540503","13.3589","0.001","19.9788","0.0015","6.8008","0.0005","90","","90","","90","","1815.1","0.2","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Barium gallium arsenide (3/1/3)","Barium gallium arsenide (3/1/3)","","- As3 Ba3 Ga -","- As3 Ba3 Ga -","- As24 Ba24 Ga8 -","8","1","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0205","0.0159","","","0.0296","0.0314","","","","","","1.114","","","","has coordinates","170122","2020-10-21","18:00:00",""
"1540504","19.3572","0.0014","6.7433","0.0005","12.9707","0.001","90","","90","","90","","1693.1","0.2","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Barium aluminum phosphide (3/1/3)","Barium aluminum phosphide (3/1/3)","","- Al Ba3 P3 -","- Al Ba3 P3 -","- Al8 Ba24 P24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0293","0.0227","","","0.0441","0.0463","","","","","","1.092","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540505","18.787","0.003","6.3867","0.0012","12.403","0.002","90","","90","","90","","1488.2","0.4","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Strontium gallium phosphide (3/1/3)","Strontium gallium phosphide (3/1/3)","","- Ga P3 Sr3 -","- Ga P3 Sr3 -","- Ga8 P24 Sr24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0886","0.0742","","","0.2392","0.2451","","","","","","1.789","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540506","19.149","0.002","6.5652","0.0008","12.6871","0.0015","90","","90","","90","","1595","0.3","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Strontium aluminium arsenide (3/1/3)","Strontium aluminium arsenide (3/1/3)","","- Al As3 Sr3 -","- Al As3 Sr3 -","- Al8 As24 Sr24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.032","0.0228","","","0.0378","0.0411","","","","","","1.074","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540507","10.6473","0.0004","5.2855","0.0002","17.0313","0.0007","90","","106.099","0.001","90","","920.87","0.06","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C9 H16 O2 -","- C9 H16 O2 -","- C36 H64 O8 -","4","1","","Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian","Synthesis and Molecular Structures of (E)-non-2-enoic Acid and (E)-dec-2-enoic Acid","Crystals","2015","5","4","466","","10.3390/cryst5040466","","","0.71073","MoKα","","0.0421","0.0366","","","0.0991","0.1044","","","","","","1.058","","","","has coordinates","170126","2020-10-21","18:00:00",""
"1540508","4.1405","0.0002","15.2839","0.0006","17.7089","0.0007","68.3291","0.0011","83.385","0.0013","85.0779","0.0012","1033.39","0.08","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C10 H18 O2 -","- C10 H18 O2 -","- C40 H72 O8 -","4","2","","Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian","Synthesis and Molecular Structures of (E)-non-2-enoic Acid and (E)-dec-2-enoic Acid","Crystals","2015","5","4","466","","10.3390/cryst5040466","","","0.71073","MoKα","","0.0619","0.0442","","","0.1107","0.1224","","","","","","1.057","","","","has coordinates","170127","2020-10-21","18:00:00",""
"1540509","16.355","0.003","17.478","0.004","5.4549","0.0011","90","","90","","90","","1559.3","0.6","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C24 H26 Ca N4 O14 S2 -","- C24 H26 Ca N4 O14 S2 -","- C48 H52 Ca2 N8 O28 S4 -","2","0.5","","Tai, Xi-Shi; Wang, Xin","Synthesis and Crystal Structure of a 1D Chained Coordination Polymer Constructed from Ca2+ and 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate","Crystals","2015","5","4","458","","10.3390/cryst5040458","","","0.71073","MoKα","","0.075","0.0703","","","0.1848","0.1884","","","","","","1.134","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540633","10.418","0.0011","14.7052","0.0015","17.8673","0.0018","90","","99.129","0.002","90","","2702.6","0.5","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H31 Br N2 O7 S -","- C26 H31 Br N2 O7 S -","- C104 H124 Br4 N8 O28 S4 -","4","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0419","0.0303","","","0.0696","0.0735","","","","","","1.055","","","","has coordinates,has disorder","170837","2020-10-21","18:00:00",""
"1540634","8.3812","0.0012","13.0305","0.0018","13.2656","0.0019","64.054","0.002","83.078","0.002","86.643","0.002","1293.2","0.3","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H29 Br N2 O7 S -","- C26 H29 Br N2 O7 S -","- C52 H58 Br2 N4 O14 S2 -","2","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0477","0.0337","","","0.0759","0.0804","","","","","","1.071","","","","has coordinates","170838","2020-10-21","18:00:00",""
"1540635","15.9728","0.0012","14.008","0.001","22.8933","0.0017","90","","109.716","0.001","90","","4822","0.6","183","2","183","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C48 H54 Br2 N4 O10 S2 -","- C48 H54 Br2 N4 O10 S2 -","- C192 H216 Br8 N16 O40 S8 -","4","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0507","0.0317","","","0.0715","0.0786","","","","","","1.011","","","","has coordinates","170839","2020-10-21","18:00:00",""
"1540636","11.421","0.002","9.2213","0.0017","15.188","0.003","90","","106.112","0.003","90","","1536.7","0.5","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C32 H34 Cu0 N4 O8 Zn -","- C32 H34 N4 O8 Zn -","- C64 H68 N8 O16 Zn2 -","2","1","","Tai, Xi-Shi; You, Hai-Ying","A New 1D Chained Coordination Polymer: Synthesis, Crystal Structure, Antitumor Activity and Luminescent Property","Crystals","2015","5","4","608","","10.3390/cryst5040608","","","0.71073","MoKα","","0.0711","0.0439","","","0.1013","0.1156","","","","","","1.005","","","","has coordinates,has disorder","170840","2020-10-21","18:00:00",""
"1543243","9.3613","0.0015","9.3135","0.0014","11.8981","0.0019","90","","102.497","0.005","90","","1012.8","0.3","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H13 N O2 -","- C10 H13 N O2 -","- C40 H52 N4 O8 -","4","1","","Baillargeon, Pierre; Caron-Duval, Édouard; Pellerin, Émilie; Gagné, Simon; Dory, Yves","Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds","Crystals","2016","6","4","37","","10.3390/cryst6040037","","x-ray","1.54178","CuKα","","0.0541","0.0382","","","0.084","0.0915","","","","","","1.027","","","","has coordinates","182549","2020-10-21","18:00:00",""
"1543244","10.4435","0.0016","9.209","0.0015","12.2744","0.0019","90","","102.599","0.004","90","","1152.1","0.3","173","2","173","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H12 Br N O2 -","- C10 H12 Br N O2 -","- C40 H48 Br4 N4 O8 -","4","1","","Baillargeon, Pierre; Caron-Duval, Édouard; Pellerin, Émilie; Gagné, Simon; Dory, Yves","Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds","Crystals","2016","6","4","37","","10.3390/cryst6040037","","x-ray","1.54178","CuKα","","0.0659","0.0644","","","0.1662","0.1679","","","","","","1.133","","","","has coordinates","182549","2020-10-21","18:00:00",""
"1544035","5.3047","0.0003","9.4281","0.0005","10.3733","0.0006","73.857","0.003","79.443","0.004","83.488","0.003","488.84","0.05","299","2","299","2","","","","","","","","5","P 1","P 1","1","phthalonitrile","","","- C20 H14 N4 O2 S2 -","- C20 H14 N4 O2 S2 -","- C20 H14 N4 O2 S2 -","1","1","","Alpugan, Serkan; Ekineker, Gülçin; Ahsen, Vefa; Berber, Savaş; Önal, Emel; Dumoulin, Fabienne","Bisphthalonitrile with a Disulfide-Based Linker and its Dimethylene Analogue: Comparative Structural Insights","Crystals","2016","6","8","89","","10.3390/cryst6080089","","","0.71073","MoKα","","0.0403","0.0353","","","0.0874","0.0906","","","","","","1.031","","","","has coordinates","186267","2020-10-21","18:00:00",""
"1546797","6.768729","0.000013","8.96849","0.000011","23.39031","0.00005","90","","90","","90","","1419.92","0.004","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C9 H11 O -","- C9 H11 O -","- C72 H88 O8 -","8","2","","James A. Kaduk; Amy M. Gindhart; Thomas N. Blanton","Crystal Structure of 17alpha-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory","Crystals","2017","7","","218","","10.3390/cryst7070218","powder diffraction","x-ray","0.413342","","","","","","","","","0.13604","","1.49","","","","","","","has coordinates","199902","2020-10-21","18:00:00",""
"1548555","10.73257","0.00016","23.2562","0.0003","9.76351","0.00017","90","","105.393","0.0017","90","","2349.55","0.06","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H27 N5 O5 Zn -","- C22 H27 N5 O5 Zn -","- C88 H108 N20 O20 Zn4 -","4","1","","Marina Barsukova; Tatiana Goncharova; Denis Samsonenko; Danil Dybtsev; Andrei Potapov","Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II) and Cadmium(II) Metal-Organic Frameworks Based on Flexible Bis(imidazol-1-yl)alkane Ligands","Crystals","2016","6","","132","","10.3390/cryst6100132","","x-ray","0.71073","MoKα","","0.0409","0.0374","","","0.1059","0.1082","","","","","","1.075","","","","has coordinates","204579","2020-10-21","18:00:00",""
"1548556","10.8546","0.0003","23.6261","0.0007","9.6799","0.0003","90","","104.14","0.003","90","","2407.22","0.13","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H27 Cd N5 O5 -","- C22 H27 Cd N5 O5 -","- C88 H108 Cd4 N20 O20 -","4","1","","Marina Barsukova; Tatiana Goncharova; Denis Samsonenko; Danil Dybtsev; Andrei Potapov","Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II) and Cadmium(II) Metal-Organic Frameworks Based on Flexible Bis(imidazol-1-yl)alkane Ligands","Crystals","2016","6","","132","","10.3390/cryst6100132","","x-ray","0.71073","MoKα","","0.0317","0.0268","","","0.0607","0.0628","","","","","","1.09","","","","has coordinates","204580","2020-10-21","18:00:00",""
"1548557","15.123","0.005","18.806","0.005","20.722","0.004","90","","90","","90","","5893","3","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H22 N4 O4 Zn -","- C20 H22 N4 O4 Zn -","- C240 H264 N48 O48 Zn12 -","12","3","","Marina Barsukova; Tatiana Goncharova; Denis Samsonenko; Danil Dybtsev; Andrei Potapov","Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II) and Cadmium(II) Metal-Organic Frameworks Based on Flexible Bis(imidazol-1-yl)alkane Ligands","Crystals","2016","6","","132","","10.3390/cryst6100132","","","1.54184","CuKα","","0.2661","0.1719","","","0.4597","0.5394","","","","","","1.76","","","","has coordinates","204581","2020-10-21","18:00:00",""
"1548558","9.2444","0.001","10.0116","0.0008","14.4659","0.0013","107.371","0.008","91.269","0.008","116.622","0.01","1123.1","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H26 Cd N4 O5 -","- C21 H26 Cd N4 O5 -","- C42 H52 Cd2 N8 O10 -","2","1","","Marina Barsukova; Tatiana Goncharova; Denis Samsonenko; Danil Dybtsev; Andrei Potapov","Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II) and Cadmium(II) Metal-Organic Frameworks Based on Flexible Bis(imidazol-1-yl)alkane Ligands","Crystals","2016","6","","132","","10.3390/cryst6100132","","x-ray","1.54184","CuKα","","0.0503","0.0487","","","0.1236","0.1292","","","","","","1.055","","","","has coordinates","204582","2020-10-21","18:00:00",""
"1549467","5.9482","0.0007","10.0866","0.001","5.8984","0.0006","90","","90","","90","","353.89","0.07","100","2","100","2","","","","","","","","4","P c c a","-P 2a 2ac","54","Sodium Acetate","Sodium Acetate","","- C2 H3 Na O2 -","- C2 H3 Na O2 -","- C8 H12 Na4 O8 -","4","0.5","","Birger Dittrich; Justin Bergmann; Peter Roloff; Guido J. Reiss","New Polymorphs of the Phase-Change Material Sodium Acetate","Crystals","2018","8","","213","","10.3390/cryst8050213","","","0.71073","MoKα","","0.046","0.029","","","","0.081","","","","","","1.5854","","","","has coordinates","288642","2024-01-03","13:53:13",""
"1549468","4.156","0.003","4.156","","10.053","0.007","90","","90","","90","","173.64","0.17","100","2","100","2","","","","","","","","4","P 4/n m m :2","-P 4a 2a","129","Sodium Acetate","Sodium Acetate","","- C2 H3 Na O2 -","- C2 H3 Na O2 -","- C4 H6 Na2 O4 -","2","0.125","","Birger Dittrich; Justin Bergmann; Peter Roloff; Guido J. Reiss","New Polymorphs of the Phase-Change Material Sodium Acetate","Crystals","2018","8","","213","","10.3390/cryst8050213","","","0.71073","MoKα","","0.037","0.027","","","","0.078","","","","","","1.7752","","","","has coordinates","288647","2024-01-03","15:11:51",""
"1549470","18.5779","0.0016","7.5662","0.0007","12.5844","0.0011","90","","111.612","0.001","90","","1644.6","0.3","298","","298","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Sodium vanadyl selenite hydrogenselenite","","- H3 Na O8 Se2 V -","- H3 Na O8 Se2 V -","- H24 Na8 O64 Se16 V8 -","8","1","","Stefano Canossa; Giovanni Predieri; Claudia Graiff","Mild Synthesis and Structural Characterization of a Novel Vanadyl Selenite-Hydrogen Selenite Phase, Na[VO(SeO3)(HSeO3)].1,5H2O","Crystals","2018","8","","215","","10.3390/cryst8050215","","","0.71073","MoKα","","0.0489","0.0377","","","0.0969","0.1018","","","","","","1.068","","","","has coordinates,has disorder","208003","2020-10-21","18:00:00",""
"1557475","8.1042","0.0011","14.3559","0.0018","17.696","0.003","90","","103.077","0.003","90","","2005.4","0.5","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H22 N2 O9 Rh2 -","- C16 H22 N2 O9 Rh2 -","- C64 H88 N8 O36 Rh8 -","4","1","","Arakawa, Kazuki; Yano, Natsumi; Imasaki, Nanako; Kohara, Yoshihiro; Yatsushiro, Daiki; Atarashi, Daiki; Handa, Makoto; Kataoka, Yusuke","Coordination-Induced Self-Assembly of a Heteroleptic Paddlewheel-Type Dirhodium Complex","Crystals","2020","10","2","85","","10.3390/cryst10020085","","","0.71075","MoKα","","0.0724","0.065","","","0.148","0.1583","","","","","","1.149","","","","has coordinates","249065","2020-10-21","18:00:00",""
"1558499","22.7973","0.0004","9.9833","0.0002","17.0522","0.0003","90","","99.954","0.002","90","","3822.53","0.12","296","1","296","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","Stanfieldite","- Ca7.97 Fe0.56 Mg9.47 O48 P12 -","- Ca7.96 Fe0.566 Mg9.458 O48 P12 -","- Ca31.84 Fe2.264 Mg37.832 O192 P48 -","4","0.5","","Britvin, Sergey N.; Krzhizhanovskaya, Maria G.; Bocharov, Vladimir N.; Obolonskaya, Edita V.","Crystal Chemistry of Stanfieldite, Ca7M2Mg9(PO4)12 (M = Ca, Mg, Fe2+), a Structural Base of Ca3Mg3(PO4)4 Phosphors","Crystals","2020","10","6","464","","10.3390/cryst10060464","","x-ray","0.71073","MoKα","","0.0511","0.0339","","","0.0781","0.082","","","","","","0.921","","","","has coordinates","254013","2020-10-21","18:00:00",""
"1558500","7.8673","0.0005","11.0031","0.0007","11.7131","0.0006","82.325","0.002","89.994","0.002","81.179","0.002","992.76","0.1","100","2","100","","","","","","","","","6","P -1","-P 1","2","4,7-dichloroquinoline copper bromide comp","","","- C36 H20 Br3.77 Cl8 Cu2 N4 -","- C36 H20 Br3.7744 Cl8 Cu2 N4 -","- C36 H20 Br3.7744 Cl8 Cu2 N4 -","1","0.5","","Finocchio, Giada; Rizzato, Silvia; Macetti, Giovanni; Tusha, Gers; Lo Presti, Leonardo","Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric Complex through Structural Analysis: A Borderline Ligand Field Case","Crystals","2020","10","6","477","","10.3390/cryst10060477","","","0.71073","MoKα","","0.0339","0.025","","","0.0636","0.0671","","","","","","1.062","","","","has coordinates","254015","2020-10-21","18:00:00",""
"1558501","19.6546","0.0008","17.9133","0.0006","24.0581","0.0011","90","","112.816","0.005","90","","7807.6","0.6","123","2","123","2","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C18 H13.5 B Cu F4 N6 O0.75 -","- C18 H13.5 B Cu F3.999 N6 O0.75 -","- C288 H216 B16 Cu16 F63.984 N96 O12 -","16","4","","Beveridge, Stuart; McAnally, Craig A.; Nichol, Gary S.; Kennedy, Alan R.; Cussen, Edmund J.; Fletcher, Ashleigh J.","Unexpected Selective Gas Adsorption on a ‘Non-Porous’ Metal Organic Framework","Crystals","2020","10","6","548","","10.3390/cryst10060548","","","0.71073","MoKα","","0.0666","0.051","","","0.1226","0.1341","","","","","","1.037","","","","has coordinates,has disorder","254016","2020-10-21","18:00:00",""
"1559469","15.072","0.002","7.9873","0.0009","6.841","0.0009","90","","90","","90","","823.55","0.18","18","1","18","1","","","","","","","","4","P b c n","-P 2n 2ab","60","bis(dimethylamino)squaraine","","","- C8 H12 N2 O2 -","- C8 H12 N2 O2 -","- C32 H48 N8 O8 -","4","0.5","","Destro, Riccardo; Roversi, Pietro; Soave, Raffaella; Hovestad, Arjan; Lo Presti, Leonardo","Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data","Crystals","2020","10","10","894","","10.3390/cryst10100894","","","0.71073","MoKα","","0.0417","0.0314","","","0.0896","0.0989","","","","","","1.113","","","","has coordinates","259000","2020-11-06","15:09:55",""
"1559470","7.959","0.001","7.154","0.001","17.799","0.002","90","","91.68","0.01","90","","1013","0.2","20","1","20","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(dimethylamino)squaraine dihydrate","","","- C8 H16 N2 O4 -","- C8 H16 N2 O4 -","- C32 H64 N8 O16 -","4","1","","Destro, Riccardo; Roversi, Pietro; Soave, Raffaella; Hovestad, Arjan; Lo Presti, Leonardo","Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data","Crystals","2020","10","10","894","","10.3390/cryst10100894","","","0.71073","MoKα","","0.0383","0.0305","","","0.0834","0.0867","","","","","","1.052","","","","has coordinates","259000","2020-11-06","15:09:56",""
"1559471","15.4996","0.0006","23.6435","0.0007","9.0231","0.0002","90","","90","","90","","3306.65","0.18","100","2","100","2","","","","","","","","2","P n n m","-P 2 2n","58","","","","- Bi6 Br7 -","- Bi6 Br7 -","- Bi48 Br56 -","8","1","","Stroganova, Ekaterina A.; Troyanov, Sergey I.; Morozov, Igor V.; Kuznetsov, Alexey N.","Bismuth Polycations Revisited: Alternative Synthesis and Electronic Structure of Bi6Br7, and Bonding in Main-Group Polyatomic Ions from a Direct Space Perspective","Crystals","2020","10","10","940","","10.3390/cryst10100940","","","0.71073","MoKα","","0.0676","0.0413","","","0.0764","0.0837","","","","","","0.883","","","","has coordinates","259001","2020-11-06","15:10:26",""
"1559472","12.0654","0.0005","11.0666","0.0005","23.955","0.0011","90","","101.376","0.0016","90","","3135.7","0.2","223","2","223","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H16 O6 -","- C19 H16 O6 -","- C152 H128 O48 -","8","2","","Shin, Soon Young; Lee, Young Han; Lim, Yoongho; Lee, Ha Jin; Lee, Ji Hye; Yoo, Miri; Ahn, Seunghyun; Koh, Dongsoo","Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one","Crystals","2020","10","10","911","","10.3390/cryst10100911","","","0.71073","MoKα","","0.0666","0.043","","","0.1004","0.1179","","","","","","1.063","","","","has coordinates,has disorder","259002","2020-11-06","15:10:52",""
"1560703","13.0437","0.0002","24.3865","0.0005","28.8657","0.0005","90","","101.971","0.002","90","","8982.2","0.3","173","2","293.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C38 H32 Cl2 Ir N8 Pt -","- C54.5 H32 Cl2 Ir N8 Pt -","- C436 H256 Cl16 Ir8 N64 Pt8 -","8","1","","Wu, Si-Hai; Ma, Dian-Xue; Gong, Zhong-Liang; Ma, Junjie; Shao, Jiang-Yang; Yang, Rong; Zhong, Yu-Wu","Synthesis, Photophysical, and Computational Studies of a Bridged Ir^III^-Pt^II^ Heterodimetallic Complex","Crystals","2021","11","3","236","","10.3390/cryst11030236","","","0.71073","MoKα","","0.0543","0.0442","","","0.112","0.1179","","","","","","1.087","","","","has coordinates","262275","2021-02-26","15:42:47",""
"1563171","10.532","0.0006","13.2619","0.0007","18.1118","0.001","70.883","0.005","74.056","0.005","85.86","0.004","2297.9","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C80 H92 Co5 N2 O48 -","- C76 H52 Co5 O44 -","- C76 H52 Co5 O44 -","1","0.5","","Lu, Bing-Bing; Han, Xue; Feng, Cheng-Jie; Wang, Duo; Ye, Fei","Two Co(II)-Based MOFs Constructed from Resorcin[4]Arene Ligand: Syntheses, Structures, and Heterogeneous Catalyst for Conversion of CO2","Crystals","2021","11","6","574","","10.3390/cryst11060574","","","0.71073","MoKα","","0.1538","0.0847","","","0.1648","0.1883","","","","","","1.211","","","","has coordinates","266187","2021-06-06","00:06:52",""
"1563172","11.2564","0.0006","15.9785","0.0009","16.5583","0.001","62.347","0.006","73.527","0.005","70.219","0.005","2453.6","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C82 H86 Co6 N2 O48 -","- C82 H52 Co6 N2 O46 -","- C82 H52 Co6 N2 O46 -","1","0.5","","Lu, Bing-Bing; Han, Xue; Feng, Cheng-Jie; Wang, Duo; Ye, Fei","Two Co(II)-Based MOFs Constructed from Resorcin[4]Arene Ligand: Syntheses, Structures, and Heterogeneous Catalyst for Conversion of CO2","Crystals","2021","11","6","574","","10.3390/cryst11060574","","","0.71073","MoKα","","0.1109","0.0663","","","0.1369","0.1559","","","","","","1.175","","","","has coordinates","266187","2021-06-06","00:07:04",""
"1564146","14.8197","0.0007","9.1753","0.0005","39.094","0.002","90","","94.49","0.005","90","","5299.5","0.5","173","0.2","173","0.2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C49.8 H81.1 O15.75 -","- C49.8 H81.09 O15.745 -","- C199.2 H324.36 O62.98 -","4","1","","Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey","Crystal Structures of New Ivermectin Pseudopolymorphs","Crystals","2021","11","2","172","","10.3390/cryst11020172","","","1.54184","CuKα","","0.0982","0.0971","","","0.2572","0.2584","","","","","","1.052","","","","has coordinates","267527","2021-07-14","07:41:43",""
"1564147","16.7127","0.0002","24.5777","0.0002","24.5908","0.0002","90","","90","","90","","10100.9","0.17","160","0.1","160","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C98.1 H151.2 O29 -","- C98.1 H151.2 O29 -","- C392.4 H604.8 O116 -","4","1","","Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey","Crystal Structures of New Ivermectin Pseudopolymorphs","Crystals","2021","11","2","172","","10.3390/cryst11020172","","","1.54184","CuKα","","0.1051","0.0981","","","0.2873","0.2987","","","","","","1.485","","","","has coordinates","267528","2021-07-14","07:43:21",""
"1564148","16.7309","0.0001","24.5805","0.0002","24.5797","0.0002","90","","90","","90","","10108.5","0.13","160","0.2","160","0.2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C98.1 H152.2 O28.5 -","- C98.1 H147.2 O28.5 -","- C392.4 H588.8 O114 -","4","1","","Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey","Crystal Structures of New Ivermectin Pseudopolymorphs","Crystals","2021","11","2","172","","10.3390/cryst11020172","","","1.54184","CuKα","","0.101","0.0972","","","0.2745","0.2815","","","","","","1.043","","","","has coordinates","267529","2021-07-14","07:44:55",""
"1566036","9.9153","0.0008","9.376","0.0006","9.8044","0.0009","90","","118.365","0.003","90","","802.04","0.11","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca3 Cs2 O16 S4 -","- Ca3 Cs2 O16 S4 -","- Ca6 Cs4 O32 S8 -","2","0.5","","Fang, Penglin; Tang, Wenyue; Shen, Yaoguo; Hong, Jinquan; Li, Yongming; Jia, Junrong","Crystal Structure and Theoretical Analysis of Cs2Ca3(SO4)4","Crystals","2022","12","2","126","","10.3390/cryst12020126","","","0.71073","MoKα","","0.0521","0.0438","","","0.0832","0.0864","","","","","","1.246","","","","has coordinates","272126","2022-01-19","09:06:20",""
"1566037","18.3434","0.0017","6.7313","0.0008","10.8844","0.0012","90","","90","","90","","1344","0.3","296","2","296","2","","","","","","","","4","P n n m","-P 2 2n","58","Bredigite","","","- Ca7 Mg O16 Si4 -","- Ca7 Mg O16 Si4 -","- Ca28 Mg4 O64 Si16 -","4","0.5","","Bao, Xinjian; He, Mingyue; Zhang, Zhigang; Liu, Xi","Crystal Structure and Some Thermodynamic Properties of Ca7MgSi4O16-Bredigite","Crystals","2020","11","1","14","","10.3390/cryst11010014","","","0.71073","MoKα","","0.0675","0.0472","","","0.1157","0.1289","","","","","","1.004","","","","has coordinates","272127","2022-01-19","09:39:56",""
"1566038","11.4728","0.0003","14.2115","0.0004","16.0992","0.0004","92.018","0.002","91.054","0.002","112.546","0.002","2421.34","0.12","150","","150","","","","","","","","","7","P -1","-P 1","2","","","","- C56 H45 Cu F6 N2 O1.5 P3 -","- C56 H45 Cu F6 N2 O1.5 P3 -","- C112 H90 Cu2 F12 N4 O3 P6 -","2","1","","Arnosti, Nina; Meyer, Marco; Prescimone, Alessandro; Constable, Edwin; Housecroft, Catherine","Heteroleptic [Cu(P^P)(N^N)][PF6] Complexes: Effects of Isomer Switching from 2,2′-biquinoline to 1,1′-biisoquinoline","Crystals","2021","11","2","185","","10.3390/cryst11020185","","x-ray","1.34143","GaKα","","0.0468","0.0457","","","0.1252","0.1269","","","","","","1.032","","","","has coordinates,has disorder","272128","2022-01-19","09:48:42",""
"1566039","8.9307","0.0004","28.9448","0.0012","16.2421","0.0007","90","","105.674","0.002","90","","4042.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","[PrL3(MeOH)2]","","","- C44 H32 F9 O8 Pr -","- C44 H32 F9 O8 Pr -","- C176 H128 F36 O32 Pr4 -","4","1","","Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Vicente, Ramon; Tubau, Ànnia; Ferran, Arnau; Massoud, Salah S.","Structural Characterization, Magnetic and Luminescent Properties of Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-) Complexes","Crystals","2021","11","2","179","","10.3390/cryst11020179","","","0.71073","MoKα","","0.0533","0.0437","","","0.0829","0.0853","","","","","","1.243","","","","has coordinates","272129","2022-01-19","09:58:38",""
"1566040","11.9059","0.0004","15.3694","0.0005","16.5675","0.0006","79.097","0.002","70.308","0.002","67.575","0.002","2632.08","0.16","100","2","100","2","","","","","","","","6","P -1","-P 1","2","[PrL3(bipy)2]","","","- C62 H40 F9 N4 O6 Pr -","- C62 H40 F9 N4 O6 Pr -","- C124 H80 F18 N8 O12 Pr2 -","2","1","","Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Vicente, Ramon; Tubau, Ànnia; Ferran, Arnau; Massoud, Salah S.","Structural Characterization, Magnetic and Luminescent Properties of Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-) Complexes","Crystals","2021","11","2","179","","10.3390/cryst11020179","","","0.71073","MoKα","","0.0318","0.0276","","","0.0697","0.0728","","","","","","0.991","","","","has coordinates,has disorder","272129","2022-01-19","09:58:39",""
"1566041","13.2021","0.0005","14.6509","0.0006","24.8108","0.001","90","","98.938","0.002","90","","4740.7","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","[PrL3(4,4'-dimethoxy-bipy]","","","- C54 H36 F9 N2 O8 Pr -","- C54 H36 F9 N2 O8 Pr -","- C216 H144 F36 N8 O32 Pr4 -","4","1","","Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Vicente, Ramon; Tubau, Ànnia; Ferran, Arnau; Massoud, Salah S.","Structural Characterization, Magnetic and Luminescent Properties of Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-) Complexes","Crystals","2021","11","2","179","","10.3390/cryst11020179","","","0.71073","MoKα","","0.029","0.026","","","0.0602","0.0622","","","","","","1.146","","","","has coordinates","272129","2022-01-19","09:58:39",""
"1566042","20.1848","0.0006","11.9034","0.0003","19.6102","0.0006","90","","90","","90","","4711.7","0.2","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","[PrL3(5,5'-Me2bipy)]","","","- C54 H36 F9 N2 O6 Pr -","- C54 H36 F9 N2 O6 Pr -","- C216 H144 F36 N8 O24 Pr4 -","4","1","","Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Vicente, Ramon; Tubau, Ànnia; Ferran, Arnau; Massoud, Salah S.","Structural Characterization, Magnetic and Luminescent Properties of Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-) Complexes","Crystals","2021","11","2","179","","10.3390/cryst11020179","","","0.71073","MoKα","","0.0329","0.0266","","","0.0509","0.0534","","","","","","1.029","","","","has coordinates","272129","2022-01-19","09:58:40",""
"1566043","6.9675","0.001","7.6046","0.0012","20.706","0.003","83.02","0.012","80.403","0.012","83.126","0.012","1068.2","0.3","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H20 Cl N O -","- C28 H20 Cl N O -","- C56 H40 Cl2 N2 O2 -","2","1","","Tan, Zeqing; Zhao, Jian; Sun, Jingzhi; Zhao, Jiaxin; He, Xinrui; Liu, Zhe; Zhu, Lin; Cheng, Xiao; Zhou, Chuanjian","CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone Single Crystals: The Halogen Bond Network Effect","Crystals","2021","11","5","530","","10.3390/cryst11050530","","x-ray","0.71073","MoKα","","0.1391","0.0704","","","0.1837","0.2068","","","","","","0.949","","","","has coordinates,has disorder","272130","2022-01-19","10:15:35",""
"1566044","10.1961","0.0016","10.854","0.0016","14.091","0.002","84.387","0.012","87.485","0.012","84.125","0.012","1542.9","0.4","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","","","- C30 H22 Cl7 N O -","- C30 H22 Cl7 N O -","- C60 H44 Cl14 N2 O2 -","2","1","","Tan, Zeqing; Zhao, Jian; Sun, Jingzhi; Zhao, Jiaxin; He, Xinrui; Liu, Zhe; Zhu, Lin; Cheng, Xiao; Zhou, Chuanjian","CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone Single Crystals: The Halogen Bond Network Effect","Crystals","2021","11","5","530","","10.3390/cryst11050530","","","0.71073","MoKα","","0.1272","0.0841","","","0.2234","0.2609","","","","","","1.067","","","","has coordinates","272130","2022-01-19","10:15:36",""
"1567430","11.6876","0.001","24.898","0.003","13.833","0.002","90","","90","","90","","4025.4","0.8","220","2","220","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H13 N O Si -","- C8 H13 N O Si -","- C128 H208 N16 O16 Si16 -","16","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0478","0.0419","","","0.1136","0.1205","","","","","","1.074","","","","has coordinates","277147","2022-08-06","19:38:02",""
"1567431","6.6079","0.0007","7.2078","0.0006","11.1025","0.0012","90","","97.954","0.009","90","","523.71","0.09","220","2","220","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C8 H13 N S Si -","- C8 H13 N S Si -","- C16 H26 N2 S2 Si2 -","2","0.5","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0354","0.033","","","0.0914","0.0948","","","","","","1.106","","","","has coordinates","277147","2022-08-06","19:38:02",""
"1567432","12.7881","0.0006","10.7211","0.0006","18.6634","0.0008","90","","90.247","0.004","90","","2558.8","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H14 N2 O2 Si -","- C12 H14 N2 O2 Si -","- C96 H112 N16 O16 Si8 -","8","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0849","0.046","","","0.0965","0.1112","","","","","","1.045","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567433","9.7145","0.0004","11.5896","0.0005","12.9509","0.0006","73.601","0.003","89.903","0.003","85.998","0.003","1395.13","0.11","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H14 N2 S2 Si -","- C12 H14 N2 S2 Si -","- C48 H56 N8 S8 Si4 -","4","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.031","0.0293","","","0.0779","0.0793","","","","","","1.058","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567434","6.1626","0.0002","8.8822","0.0003","26.4639","0.0009","88.692","0.003","88.561","0.003","81.453","0.003","1431.76","0.08","200","2","200","2","","","","","","","","5","P 1","P 1","1","","","","- C22 H18 N2 O2 Si -","- C22 H18 N2 O2 Si -","- C66 H54 N6 O6 Si3 -","3","3","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0443","0.0389","","","0.1002","0.1061","","","","","","1.057","","","","has coordinates,has disorder","277147","2022-08-06","19:38:03",""
"1567435","9.4763","0.0008","10.2415","0.0008","11.1044","0.0008","96.698","0.006","114.442","0.006","90.107","0.006","972.92","0.14","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C44 H36 N4 S4 Si2 -","2","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0367","0.0313","","","0.0794","0.0837","","","","","","1.102","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567436","12.3581","0.0004","12.704","0.0004","12.5693","0.0004","90","","90.262","0.002","90","","1973.33","0.11","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C88 H72 N8 S8 Si4 -","4","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0533","0.0389","","","0.0847","0.0905","","","","","","1.042","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567437","10.9877","0.0005","19.5766","0.0009","9.7361","0.0005","90","","97.501","0.004","90","","2076.33","0.17","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C88 H72 N8 S8 Si4 -","4","0.5","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.069","0.0429","","","0.0913","0.1001","","","","","","1.081","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567438","9.7034","0.0009","11.2023","0.0009","13.2853","0.0013","73.607","0.007","72.232","0.007","82.511","0.007","1317.8","0.2","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H26 N2 S2 Si -","- C25.5 H22 N2 S2 Si -","- C51 H44 N4 S4 Si2 -","2","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0563","0.0365","","","0.0861","0.0929","","","","","","1.043","","","","has coordinates,has disorder","277147","2022-08-06","19:38:03",""
"1567585","8.7148","0.0003","18.4121","0.0006","18.2547","0.0005","90","","101.524","0.002","90","","2870.06","0.16","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C68 H48 Co N10 S2 -","- C68 H48 Co N10 S2 -","- C136 H96 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1614","0.1458","","","0.3652","0.3729","","","","","","0.977","","","","has coordinates","277684","2022-09-06","16:17:10",""
"1567586","8.3422","0.0001","16.5164","0.0003","19.9774","0.0003","90","","100.072","0.001","90","","2710.13","0.07","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C54 H50 Cl6 Co N10 S2 -","- C54 H50 Cl6 Co N10 S2 -","- C108 H100 Cl12 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1143","0.0956","","","0.2215","0.2451","","","","","","1.069","","","","has coordinates","277685","2022-09-06","16:17:44",""
"1567587","14.7142","0.0009","9.842","0.0005","25.64","0.0017","90","","94.944","0.005","90","","3699.3","0.4","150","","150","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C73 H59 Cl9 Co N10 O2 S2 -","- C72 H58 Cl6 Co N10 O2 S2 -","- C144 H116 Cl12 Co2 N20 O4 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1041","0.0845","","","0.2057","0.2316","","","","","","1.019","","","","has coordinates","277686","2022-09-06","16:18:23",""
"1567588","13.3183","0.0003","12.5045","0.0002","15.2418","0.0004","90","","96.533","0.002","90","","2521.87","0.1","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C52.8 H48.8 Cl2.4 Co N10 S2 -","- C52.8 H48.8 Cl2.4 Co N10 S2 -","- C105.6 H97.6 Cl4.8 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1069","0.103","","","0.2365","0.24","","","","","","0.941","","","","has coordinates,has disorder","277687","2022-09-06","16:18:58",""
"1567589","34.855","0.005","8.6116","0.0008","30.178","0.005","90","","146.585","0.007","90","","4988.3","1.5","150","","150","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C33 H24 N4 -","- C33 H24 N4 -","- C264 H192 N32 -","8","1","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1376","0.0975","","","0.2194","0.2699","","","","","","1.016","","","","has coordinates","277688","2022-09-06","16:19:34",""
"1567735","6.9848","0.0003","6.9848","0.0003","5.4744","0.0002","90","","90","","120","","231.3","0.016","100","0.7","100","0.7","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Balashova, Elena; Levin, Aleksandr A.; Davydov, Valery; Smirnov, Alexander; Starukhin, Anatoly; Pavlov, Sergey; Krichevtsov, Boris; Zolotarev, Andrey; Zhang, Hongjun; Li, Fangzhe; Ke, Hua","Croconic Acid Doped Glycine Single Crystals: Growth, Crystal Structure, UV-Vis, FTIR, Raman and Photoluminescence Spectroscopy","Crystals","2022","12","10","1342","","10.3390/cryst12101342","","x-ray","1.54184","CuKα","","0.0299","0.0299","","","0.0735","0.0735","","","","","","1.09","","","","has coordinates","278483","2022-10-07","10:07:07",""
"1567736","5.1004","0.0005","11.9664","0.0009","5.457","0.0005","90","","111.714","0.003","90","","309.43","0.05","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Balashova, Elena; Levin, Aleksandr A.; Davydov, Valery; Smirnov, Alexander; Starukhin, Anatoly; Pavlov, Sergey; Krichevtsov, Boris; Zolotarev, Andrey; Zhang, Hongjun; Li, Fangzhe; Ke, Hua","Croconic Acid Doped Glycine Single Crystals: Growth, Crystal Structure, UV-Vis, FTIR, Raman and Photoluminescence Spectroscopy","Crystals","2022","12","10","1342","","10.3390/cryst12101342","","","0.71073","MoKα","","0.0416","0.0345","","","0.1109","0.1173","","","","","","1.158","","","","has coordinates","278484","2022-10-07","10:07:39",""
"1567904","16.9178","0.0013","13.6023","0.001","12.8848","0.001","90","","108.53","0.003","90","","2811.3","0.4","173","2","173","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C12 H40 F18 Fe4 N6 O2 -","- C12 H36 F18 Fe4 N6 O2 -","- C48 H144 F72 Fe16 N24 O8 -","4","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.0524","0.0331","","","0.0843","0.0913","","","","","","1.006","","","","has coordinates,has disorder","279032","2022-11-07","14:55:37",""
"1567905","11.4695","0.0008","5.8774","0.0004","13.609","0.001","90","","91.553","0.006","90","","917.06","0.11","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C4 H14 F5 Fe N2 O -","- C4 H14 F5 Fe N2 O -","- C16 H56 F20 Fe4 N8 O4 -","4","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.0275","0.025","","","0.0756","0.0769","","","","","","1.045","","","","has coordinates","279033","2022-11-07","14:56:03",""
"1567906","20.5365","0.0014","13.5405","0.0009","13.5727","0.0009","90","","92.588","0.004","90","","3770.4","0.4","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C8 H26 F13 Fe3 N4 O -","- C8 H24 F13 Fe3 N4 O -","- C64 H192 F104 Fe24 N32 O8 -","8","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.1386","0.0608","","","0.1364","0.179","","","","","","1.014","","","","has coordinates","279034","2022-11-07","14:56:31",""
"1568586","6.3088","0.0001","6.3088","0.0001","12.3067","0.0004","90","","90","","120","","424.195","0.017","273","2","273","2","","","","","","","","3","P 63 c m","P 6c -2","185","","","","- In O3 Tb -","- In O3 Tb -","- In6 O18 Tb6 -","6","0.5","","Min, Chang; Wu, You; Li, Yanbin; Zhou, Chunming; Cheong, Sang-Wook; Lu, Xiaosong; Zhou, Tianyuan; Zhang, Le","Structural and Improper Ferroelectric Properties of TbInO3 Single Crystal Grown by Laser Floating Zone","Crystals","2023","13","2","287","","10.3390/cryst13020287","","","0.71073","MoKα","","0.0449","0.0415","","","0.0847","0.0885","","","","","","1.257","","","","has coordinates","281626","2023-03-05","03:27:49",""
"1568587","8.0553","0.0003","3.7295","0.0002","7.3674","0.0003","90","","90","","90","","221.333","0.017","100.01","0.1","100.01","0.1","","","","","","","","4","P m n a","-P 2ac 2","53","","","","- Cl2 Cu H4 O2 -","- Cl2 Cu H4 O2 -","- Cl4 Cu2 H8 O4 -","2","0.25","","Boeré, René T.","Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors","Crystals","2023","13","2","293","","10.3390/cryst13020293","","x-ray","0.71073","MoKα","","0.0134","0.012","","","0.0257","0.0264","","","","","","1.0159","","","","has coordinates","281627","2023-03-05","03:29:23",""
"1568588","8.0405","0.0004","3.7238","0.0002","7.3585","0.0004","90","","90","","90","","220.32","0.02","100.01","0.1","100.01","0.1","","","","","","","","4","P m n a","-P 2ac 2","53","","","","- Cl2 Cu H4 O2 -","- Cl2 Cu H4 O2 -","- Cl4 Cu2 H8 O4 -","2","0.25","","Boeré, René T.","Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors","Crystals","2023","13","2","293","","10.3390/cryst13020293","","x-ray","1.54184","CuKα","","0.0133","0.0133","","","0.0329","0.0329","","","","","","1.0526","","","","has coordinates","281627","2023-03-05","03:29:33",""
"1568589","6.5628","0.0004","7.033","0.0004","8.7326","0.0006","90","","96.723","0.006","90","","400.29","0.04","99.98","0.1","99.98","0.1","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Nickel(II) chloride hexahydrate","","- Cl2 H12 Ni O6 -","- Cl2 H12 Ni O6 -","- Cl4 H24 Ni2 O12 -","2","0.25","","Boeré, René T.","Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors","Crystals","2023","13","2","293","","10.3390/cryst13020293","","x-ray","0.71073","MoKα","","0.0186","0.0175","","","0.0396","0.04","","","","","","0.9955","","","","has coordinates","281627","2023-03-05","03:29:45",""
"1568590","6.5579","0.0002","7.0244","0.0003","8.7291","0.0003","90","","96.702","0.004","90","","399.36","0.03","99.99","0.1","99.99","0.1","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Nickel(II) chloride hexahydrate","","- Cl2 H12 Ni O6 -","- Cl2 H12 Ni O6 -","- Cl4 H24 Ni2 O12 -","2","0.25","","Boeré, René T.","Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors","Crystals","2023","13","2","293","","10.3390/cryst13020293","","x-ray","1.54184","CuKα","","0.0295","0.0276","","","0.0824","0.0843","","","","","","1.0438","","","","has coordinates","281627","2023-03-05","03:29:53",""
"1568591","5.8633","0.0004","6.8363","0.0006","16.0587","0.0016","79.338","0.011","81.318","0.009","82.834","0.006","622.21","0.1","293.15","","293.15","","","","","","","","Synthesis","4","P -1","-P 1","2","Calcium sebacate","Calcium decanedioate monohydrate","","- C10 H18 Ca O5 -","- C10 H18 Ca O5 -","- C20 H36 Ca2 O10 -","2","1","","Lopresti, Mattia; Milanesio, Marco; Palin, Luca","The Crystal Structure of Calcium Sebacate by X-ray Powder Diffraction Data","Crystals","2023","13","2","261","","10.3390/cryst13020261","powder diffraction","x-ray","1.54175","CuKα","","3.851","","","","","","","","14.065","","","","","","","has coordinates","281628","2023-03-05","03:31:03",""
"1568592","21.211","0.0017","3.7625","0.0003","13.9555","0.0011","90","","107.653","0.003","90","","1061.29","0.15","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H5 N O2 -","- C6 H5 N O2 -","- C48 H40 N8 O16 -","8","1","","Baptista, Diogo S.; Piedade, M. Fátima M.; Esteves, Catarina V.","Solubility and Crystallization Studies of Picolinic Acid","Crystals","2023","13","3","392","","10.3390/cryst13030392","","","0.71073","MoKα","","0.0835","0.0632","","","0.1481","0.1565","","","","","","1.095","","","","has coordinates","281629","2023-03-05","03:31:48",""
"1568782","14.6426","0.0007","20.0946","0.0013","32.345","0.002","90","","90","","90","","9517.1","1","223","2","223","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C51 H47 N9 O14 Zn -","- C51 H47 N9 O14 Zn -","- C408 H376 N72 O112 Zn8 -","8","1","","Pook, Niels-Patrick","Supramolecular Structure of Tris(1,10-phenanthroline)zinc(II)-Cation and N,N′,N″-tris(carboxymethyl)-1,3,5-benzenetricarboxamide-Anion: Synthesis, Crystal Structure, Vibrational Spectra, and Theoretical Investigations","Crystals","2023","13","4","569","","10.3390/cryst13040569","","","0.71073","MoKα","","0.1277","0.0536","","","0.0948","0.1162","","","","","","0.908","","","","has coordinates","282348","2023-04-04","13:04:38",""
"1568783","8.8038","0.0006","16.3659","0.0012","19.8889","0.0013","90","","91.557","0.001","90","","2864.6","0.3","298","2","298","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","complex1","","","- C22 H28 Cl Cu Ho N6 O10 -","- C22 H28 Cl Cu Ho N6 O10 -","- C88 H112 Cl4 Cu4 Ho4 N24 O40 -","4","1","","Zhang, Shaoliang; Du, Ruili; Fan, Xiufang; Zhao, Xinhua; Wang, Yanlan; Li, Shanshan","Self-Assembly Heterometallic Cu-Ln Complexes: Synthesis, Crystal Structures and Magnetic Characterization","Crystals","2023","13","3","535","","10.3390/cryst13030535","","","0.71073","MoKα","","0.1692","0.0901","","","0.1761","0.2156","","","","","","0.865","","","","has coordinates","282349","2023-04-04","13:05:19",""
"1568784","8.8191","0.0007","16.5598","0.0014","20.0787","0.0018","90","","91.748","0.002","90","","2931","0.4","298","2","298","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","complex2","","","- C22 H28 Cl Cu Gd N6 O10 -","- C22 H28 Cl Cu Gd N6 O10 -","- C88 H112 Cl4 Cu4 Gd4 N24 O40 -","4","1","","Zhang, Shaoliang; Du, Ruili; Fan, Xiufang; Zhao, Xinhua; Wang, Yanlan; Li, Shanshan","Self-Assembly Heterometallic Cu-Ln Complexes: Synthesis, Crystal Structures and Magnetic Characterization","Crystals","2023","13","3","535","","10.3390/cryst13030535","","","0.71073","MoKα","","0.1819","0.0822","","","0.1644","0.2086","","","","","","0.788","","","","has coordinates","282350","2023-04-04","13:05:48",""
"1569035","7.8725","0.0004","10.9122","0.0006","15.6053","0.0008","103.034","0.002","96.915","0.002","92.46","0.002","1293.15","0.12","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3,5,3',5'- tetrabromo-[4,4']bipyridine","","- C10 H4 Br4 N2 -","- C10 H4 Br4 N2 -","- C40 H16 Br16 N8 -","4","2","","Sakhapov, Ilyas F.; Zagidullin, Almaz A.; Dobrynin, Alexey B.; Litvinov, Igor A.; Yakhvarov, Dmitry G.; Bondarenko, Mikhail A.; Novikov, Alexander S.; Fedin, Vladimir P.; Adonin, Sergey A.","Crystal Structures of 3,3′,5,5′-Tetrabromo-4,4′-bipyridine and Co(II) Coordination Polymer Based Thereon","Crystals","2023","13","4","704","","10.3390/cryst13040704","","","0.71073","MoKα","","0.0551","0.0417","","","0.1003","0.1069","","","","","","1.038","","","","has coordinates","283520","2023-05-05","11:23:03",""
"1569036","18.3716","0.001","11.4111","0.0006","13.2287","0.0012","90","","132.282","0.002","90","","2051.8","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 Br4 Co N4 O8 -","- C12 H12 Br4 Co N4 O8 -","- C48 H48 Br16 Co4 N16 O32 -","4","0.5","","Sakhapov, Ilyas F.; Zagidullin, Almaz A.; Dobrynin, Alexey B.; Litvinov, Igor A.; Yakhvarov, Dmitry G.; Bondarenko, Mikhail A.; Novikov, Alexander S.; Fedin, Vladimir P.; Adonin, Sergey A.","Crystal Structures of 3,3′,5,5′-Tetrabromo-4,4′-bipyridine and Co(II) Coordination Polymer Based Thereon","Crystals","2023","13","4","704","","10.3390/cryst13040704","","","0.71073","MoKα","","0.0433","0.0324","","","0.0758","0.079","","","","","","1.019","","","","has coordinates","283521","2023-05-05","11:23:27",""
"1569037","8.0769","0.0006","8.5225","0.0006","12.5476","0.0009","99.941","0.006","96.608","0.006","93.121","0.006","842.66","0.11","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H22 Br N S3 -","- C15 H22 Br N S3 -","- C30 H44 Br2 N2 S6 -","2","1","","Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian","Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3)","Crystals","2023","13","4","616","","10.3390/cryst13040616","","","0.71073","MoKα","","0.047","0.0352","","","0.0687","0.0753","","","","","","1.047","","","","has coordinates","283522","2023-05-05","11:23:47",""
"1569038","8.5163","0.0009","9.5058","0.001","14.5582","0.0015","73.29","0.01","89.59","0.01","85.96","0.01","1125.9","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H23 Cl3 N2 O3 S3 -","- C16 H23 Cl3 N2 O3 S3 -","- C32 H46 Cl6 N4 O6 S6 -","2","1","","Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian","Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3)","Crystals","2023","13","4","616","","10.3390/cryst13040616","","","0.71073","MoKα","","0.0751","0.0489","","","0.1326","0.1428","","","","","","1.069","","","","has coordinates,has disorder","283523","2023-05-05","11:24:16",""
"1569039","8.4811","0.0006","9.8093","0.0007","11.8739","0.0009","99.469","0.002","99.016","0.002","93.623","0.002","958.31","0.12","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H23 Cl N2 O S3 -","- C18 H23 Cl N2 O S3 -","- C36 H46 Cl2 N4 O2 S6 -","2","1","","Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian","Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3)","Crystals","2023","13","4","616","","10.3390/cryst13040616","","","0.71073","MoKα","","0.0338","0.0295","","","0.0775","0.0793","","","","","","1.066","","","","has coordinates","283524","2023-05-05","11:24:38",""
"1569279","16.4311","0.001","8.03","0.0003","11.2057","0.0007","90","","104.651","0.002","90","","1430.43","0.14","296.15","","296.15","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C42 H28 -","- C42 H28 -","- C84 H56 -","2","0.5","","Sonina, Alina A.; Cheshkina, Darya S.; Kazantsev, Maxim S.","Additive-Assisted Crystallization of 9,10-Diphenylanthracene","Crystals","2023","13","6","861","","10.3390/cryst13060861","","","0.71073","MoKα","","0.083","0.0506","","","0.1181","0.1434","","","","","","1.025","","","","has coordinates","284352","2023-06-05","12:26:09",""
"1569440","9.4337","0.0003","19.5412","0.0006","10.7349","0.0003","90","","100.794","0.003","90","","1943.92","0.1","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H13 N3 Si -","- C7 H13 N3 Si -","- C56 H104 N24 Si8 -","8","2","","Herbig, Marcus; Kroke, Edwin; Wagler, Jörg","Molecular Structures and Intermolecular Hydrogen Bonding of Silylated 2-Aminopyrimidines","Crystals","2023","13","7","990","","10.3390/cryst13070990","","","0.71073","MoKα","","0.0495","0.0367","","","0.0876","0.0957","","","","","","1.097","","","","has coordinates","284989","2023-07-05","18:38:08",""
"1569441","8.6757","0.0004","8.874","0.0004","9.0989","0.0004","64.211","0.003","75.463","0.003","79.194","0.003","608.08","0.05","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H14 N6 Si -","- C10 H14 N6 Si -","- C20 H28 N12 Si2 -","2","1","","Herbig, Marcus; Kroke, Edwin; Wagler, Jörg","Molecular Structures and Intermolecular Hydrogen Bonding of Silylated 2-Aminopyrimidines","Crystals","2023","13","7","990","","10.3390/cryst13070990","","","0.71073","MoKα","","0.0336","0.0308","","","0.077","0.0792","","","","","","1.08","","","","has coordinates","284989","2023-07-05","18:38:09",""
"1569442","10.064","0.0003","11.1921","0.0003","18.6757","0.0005","72.898","0.002","89","0.002","63.346","0.002","1780.7","0.1","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H38 N18 O Si2 -","- C30 H38 N18 O Si2 -","- C60 H76 N36 O2 Si4 -","2","1","","Herbig, Marcus; Kroke, Edwin; Wagler, Jörg","Molecular Structures and Intermolecular Hydrogen Bonding of Silylated 2-Aminopyrimidines","Crystals","2023","13","7","990","","10.3390/cryst13070990","","","0.71073","MoKα","","0.0462","0.0385","","","0.0959","0.1019","","","","","","1.063","","","","has coordinates,has disorder","284989","2023-07-05","18:38:09",""
"1569443","15.9611","0.0002","21.1674","0.0003","22.6832","0.0003","90","","97.74","0.001","90","","7593.81","0.18","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24 N12 O Si -","- C23 H24 N12 O Si -","- C276 H288 N144 O12 Si12 -","12","3","","Herbig, Marcus; Kroke, Edwin; Wagler, Jörg","Molecular Structures and Intermolecular Hydrogen Bonding of Silylated 2-Aminopyrimidines","Crystals","2023","13","7","990","","10.3390/cryst13070990","","","0.71073","MoKα","","0.0506","0.0407","","","0.0939","0.101","","","","","","1.108","","","","has coordinates,has disorder","284989","2023-07-05","18:38:09",""
"1569444","11.0242","0.0003","16.5074","0.0004","11.0507","0.0002","90","","97.688","0.002","90","","1992.94","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H19 Cl N4 S -","- C22 H19 Cl N4 S -","- C88 H76 Cl4 N16 S4 -","4","1","","Salama, Eid E.; Youssef, Mohamed F.; Boraei, Ahmed T. A.; Haukka, Matti; Soliman, Saied M.; Barakat, Assem; Sarhan, Ahmed A. M.","Base-Controlled Regiospecific Mono-Benzylation/Allylation and Diallylation of 4-Aryl-5-indolyl-1,2,4-triazole-3-thione: Thio-Aza Allyl Rearrangement","Crystals","2023","13","7","992","","10.3390/cryst13070992","","","0.71073","MoKα","","0.0671","0.0461","","","0.1106","0.123","","","","","","1.037","","","","has coordinates,has disorder","284990","2023-07-05","18:38:50",""
"1569445","12.1537","0.0005","12.8679","0.0005","15.0994","0.0005","70.272","0.003","69.417","0.003","67.402","0.004","1984.17","0.14","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H17 Cl N4 S -","- C23 H17 Cl N4 S -","- C92 H68 Cl4 N16 S4 -","4","2","","Salama, Eid E.; Youssef, Mohamed F.; Boraei, Ahmed T. A.; Haukka, Matti; Soliman, Saied M.; Barakat, Assem; Sarhan, Ahmed A. M.","Base-Controlled Regiospecific Mono-Benzylation/Allylation and Diallylation of 4-Aryl-5-indolyl-1,2,4-triazole-3-thione: Thio-Aza Allyl Rearrangement","Crystals","2023","13","7","992","","10.3390/cryst13070992","","","1.54184","CuKα","","0.0344","0.0296","","","0.0747","0.078","","","","","","1.034","","","","has coordinates","284991","2023-07-05","18:39:15",""
"1569624","7.5287","0.0003","16.5771","0.0004","7.9737","0.0003","90","","113.925","0.004","90","","909.64","0.06","99.99","0.1","99.99","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H11 Cl2 Cu N5 -","- C4 H11 Cl2 Cu N5 -","- C16 H44 Cl8 Cu4 N20 -","4","1","","Pastrana-Dávila, Andrea; Minotta, Gianella; Ellena, Javier; Santiago, Pedro H. O.; D’Vries, Richard F.","Synthesis, Characterization and Structural Analysis of Two New Biguanide Complexes","Crystals","2023","13","8","1176","","10.3390/cryst13081176","","x-ray","0.71073","MoKα","","0.0261","0.0237","","","0.0631","0.0644","","","","","","1.078","","","","has coordinates,has disorder","285541","2023-08-05","16:32:16",""
"1569625","10.3808","0.0002","26.2761","0.0005","11.3407","0.0003","90","","101.374","0.002","90","","3032.62","0.12","99.99","0.11","99.99","0.11","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H39 Cl5.01 Co2 N15 O3 -","- C12 H39 Cl5.0079 Co2 N15 O3 -","- C48 H156 Cl20.0316 Co8 N60 O12 -","4","1","","Pastrana-Dávila, Andrea; Minotta, Gianella; Ellena, Javier; Santiago, Pedro H. O.; D’Vries, Richard F.","Synthesis, Characterization and Structural Analysis of Two New Biguanide Complexes","Crystals","2023","13","8","1176","","10.3390/cryst13081176","","x-ray","0.71073","MoKα","","0.0467","0.0352","","","0.0688","0.0723","","","","","","1.084","","","","has coordinates,has disorder","285542","2023-08-05","16:32:56",""
"1569626","8.7792","0.0015","20.142","0.003","13.72","0.002","90","","91.957","0.002","90","","2424.7","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H28 Co O8 Pb -","- C20 H28 Co O8 Pb -","- C80 H112 Co4 O32 Pb4 -","4","1","","Zhang, Yuxuan; Wei, Zheng; Dikarev, Evgeny V.","Synthesis, Structure, and Characterizations of a Heterobimetallic Heptanuclear Complex [Pb2Co5(acac)14]","Crystals","2023","13","7","1089","","10.3390/cryst13071089","","","0.71073","MoKα","","0.0975","0.0545","","","0.1296","0.1496","","","","","","1.029","","","","has coordinates","285543","2023-08-05","16:33:31",""
"1569627","23.8452","0.0006","10.7063","0.0003","16.3561","0.0004","90","","97.096","0.001","90","","4143.63","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C70 H98 Co5 O28 Pb2 -","- C70 H98 Co5 O28 Pb2 -","- C140 H196 Co10 O56 Pb4 -","2","0.5","","Zhang, Yuxuan; Wei, Zheng; Dikarev, Evgeny V.","Synthesis, Structure, and Characterizations of a Heterobimetallic Heptanuclear Complex [Pb2Co5(acac)14]","Crystals","2023","13","7","1089","","10.3390/cryst13071089","","x-ray","0.49594","synchrotron","","0.0225","0.0198","","","0.0533","0.0542","","","","","","1.064","","","","has coordinates","285544","2023-08-05","16:34:01",""
"1569628","12.648","0.003","13.634","0.003","8.574","0.002","90","","97.801","0.008","90","","1464.8","0.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O3 -","- C6 H6 Cl N O3 -","- C48 H48 Cl8 N8 O24 -","8","2","","Johnson, Aidan V.; Piedade, M. Fátima M.; Esteves, Catarina V.","pH-Dependent Crystallization of 2-, 4-, 5-, and 6-Hydroxynicotinic Acids in Aqueous Media","Crystals","2023","13","7","1062","","10.3390/cryst13071062","","","0.71073","MoKα","","0.1619","0.1045","","","0.1444","0.1561","","","","","","1.202","","","","has coordinates","285545","2023-08-05","16:34:26",""
"1569629","9.5443","0.0001","9.5443","0.0001","7.5603","0.0001","90","","90","","120","","596.428","0.012","59.9","0.2","59.9","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0145","0.0145","","","0.0327","0.0327","","","","1.01","1.01","1.01","","","","has coordinates","285546","2023-08-05","16:34:57",""
"1569630","9.543","0.0001","9.543","0.0001","7.5634","0.0001","90","","90","","120","","596.51","0.012","25.01","0.13","25.01","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0162","0.0162","","","0.0379","0.0379","","","","1.01","1.01","1.01","","","","has coordinates","285547","2023-08-05","16:35:22",""
"1569631","9.5435","0.0001","9.5435","0.0001","7.5628","0.0001","90","","90","","120","","596.525","0.012","292.99","0.1","293","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.25 B4 Bi0.05 Fe2.75 O12 Sm0.95 -","- Al0.2499 B4 Bi0.05 Fe2.7501 O12 Sm0.95 -","- Al0.7497 B12 Bi0.15 Fe8.2503 O36 Sm2.85 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0118","0.0118","","","0.0161","0.0161","","","","1","1","1","","","","has coordinates","285548","2023-08-05","16:35:56",""
"1569632","9.5534","0.0001","9.5534","0.0001","7.5767","0.0001","90","","90","","120","","598.862","0.012","292.98","0.1","293","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.17 B4 Bi0.05 Fe2.83 O12 Sm0.95 -","- Al0.1701 B4 Bi0.05 Fe2.8299 O12 Sm0.95 -","- Al0.5103 B12 Bi0.15 Fe8.4897 O36 Sm2.85 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0118","0.0118","","","0.0167","0.0167","","","","1.02","1.02","1.02","","","","has coordinates","285549","2023-08-05","16:36:30",""
"1569633","9.5329","0.0001","9.5329","0.0001","7.5553","0.0001","90","","90","","120","","594.61","0.012","293.01","0.1","293","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0112","0.0112","","","0.0156","0.0156","","","","1.03","1.03","1.03","","","","has coordinates","285550","2023-08-05","16:37:03",""
"1569634","9.565","0.0001","9.565","0.0001","7.5869","0.0001","90","","90","","120","","601.125","0.012","293","0.1","293","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.05 Fe3 O12 Sm0.95 -","- B4 Bi0.05 Fe3 O12 Sm0.95 -","- B12 Bi0.15 Fe9 O36 Sm2.85 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0111","0.0111","","","0.0149","0.0149","","","","1.01","1.01","1.01","","","","has coordinates","285551","2023-08-05","16:37:31",""
"1569635","9.5443","0.0001","9.5443","0.0001","7.5598","0.0001","90","","90","","120","","596.388","0.012","150.01","0.1","150.01","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0172","0.017","","","0.0362","0.0363","","","","1.02","1.02","1.02","","","","has coordinates","285552","2023-08-05","16:38:04",""
"1569636","9.5595","0.0001","9.5595","0.0001","7.5816","0.0001","90","","90","","120","","600.015","0.012","292.98","0.14","293","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.07 B4 Bi0.07 Fe2.93 O12 Sm0.93 -","- Al0.0699 B4 Bi0.07 Fe2.9301 O12 Sm0.93 -","- Al0.2097 B12 Bi0.21 Fe8.7903 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0115","0.0115","","","0.0151","0.0151","","","","1.01","1.01","1.01","","","","has coordinates","285553","2023-08-05","16:38:37",""
"1569637","9.5444","0.0001","9.5444","0.0001","7.5601","0.0001","90","","90","","120","","596.424","0.012","79.9","0.2","79.9","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0155","0.0154","","","0.0339","0.034","","","","1.02","1.02","1.02","","","","has coordinates","285554","2023-08-05","16:39:11",""
"1569638","9.5439","0.0001","9.5439","0.0001","7.5624","0.0001","90","","90","","120","","596.543","0.012","29.98","0.17","29.98","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0152","0.0151","","","0.0348","0.0348","","","","1.02","1.02","1.02","","","","has coordinates","285555","2023-08-05","16:39:35",""
"1569639","9.5443","0.0001","9.5443","0.0001","7.5632","0.0001","90","","90","","120","","596.657","0.012","220","0.1","220","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0196","0.0193","","","0.0402","0.0403","","","","1.01","1.01","1.01","","","","has coordinates","285556","2023-08-05","16:40:02",""
"1569640","9.5452","0.0001","9.5452","0.0001","7.568","0.0001","90","","90","","120","","597.148","0.012","293","0.1","293","0.1","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0234","0.0224","","","0.0456","0.0462","","","","1","1","1","","","","has coordinates","285557","2023-08-05","16:40:33",""
"1569641","9.5438","0.0001","9.5438","0.0001","7.5616","0.0001","90","","90","","120","","596.468","0.012","39.9","0.3","39.9","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0147","0.0147","","","0.0329","0.0329","","","","1.02","1.02","1.02","","","","has coordinates","285558","2023-08-05","16:40:59",""
"1569642","9.5441","0.0001","9.5441","0.0001","7.5621","0.0001","90","","90","","120","","596.545","0.012","35","0.2","35","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0149","0.0148","","","0.0343","0.0344","","","","1","1","1","","","","has coordinates","285559","2023-08-05","16:41:23",""
"1569643","9.544","0.0001","9.544","0.0001","7.561","0.0001","90","","90","","120","","596.445","0.012","50","0.3","50","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0152","0.0151","","","0.0348","0.0349","","","","1.02","1.02","1.02","","","","has coordinates","285560","2023-08-05","16:41:59",""
"1569644","9.545","0.0001","9.545","0.0001","7.5598","0.0001","90","","90","","120","","596.476","0.012","109.9","0.3","109.9","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.0164","0.0163","","","0.0379","0.0379","","","","1","1","1","","","","has coordinates","285561","2023-08-05","16:42:24",""
"1569645","9.5446","0.0001","9.5446","0.0001","7.5602","0.0001","90","","90","","120","","596.457","0.012","70","0.2","70","","","","","","","","","6","R 3 2 :H","R 3 2""","155","","","","- Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93 -","- Al0.2799 B4 Bi0.07 Fe2.7201 O12 Sm0.93 -","- Al0.8397 B12 Bi0.21 Fe8.1603 O36 Sm2.79 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.","Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K","Crystals","2023","13","7","1128","","10.3390/cryst13071128","","x-ray","0.71073","MoKα","","0.015","0.0149","","","0.0334","0.0335","","","","1.02","1.02","1.02","","","","has coordinates","285562","2023-08-05","16:42:49",""
"1569803","60.5386","0.0009","62.2276","0.001","5.9086","0.0001","90","","90","","90","","22258.7","0.6","173","2","173","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C47 H31 N2 O7 Zn2 -","- C47 H31 N2 O7 Zn2 -","- C752 H496 N32 O112 Zn32 -","16","1","","Lee, Dong Hee; Park, In-Hyeok","Zn(II) Metal–Organic Frameworks with a Long Spacer Ligand and a Tricarboxylate Coligand","Crystals","2023","13","8","1266","","10.3390/cryst13081266","","","0.71073","MoKα","","0.098","0.0866","","","0.2656","0.2826","","","","","","1.01","","","","has coordinates","286223","2023-09-06","03:35:26",""
"1569804","11.4402","0.0004","30.8405","0.001","27.0931","0.0009","90","","96.884","0.002","90","","9490.1","0.6","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C74 H46 N2 O12 Zn3 -","- C74 H46 N2 O12 Zn3 -","- C296 H184 N8 O48 Zn12 -","4","0.5","","Lee, Dong Hee; Park, In-Hyeok","Zn(II) Metal–Organic Frameworks with a Long Spacer Ligand and a Tricarboxylate Coligand","Crystals","2023","13","8","1266","","10.3390/cryst13081266","","","0.71073","MoKα","","0.1161","0.062","","","0.1673","0.1845","","","","","","0.994","","","","has coordinates,has disorder","286223","2023-09-06","03:35:26",""
"1569805","16.3093","0.0012","27.4589","0.0019","48.052","0.003","90","","97.288","0.004","90","","21346","3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C296 H184 N8 O48 Zn8 -","- C296 H184 N8 O48 Zn8 -","- C592 H368 N16 O96 Zn16 -","2","0.5","","Lee, Dong Hee; Park, In-Hyeok","Zn(II) Metal–Organic Frameworks with a Long Spacer Ligand and a Tricarboxylate Coligand","Crystals","2023","13","8","1266","","10.3390/cryst13081266","","","0.71073","MoKα","","0.1939","0.0836","","","0.18","0.2066","","","","","","0.819","","","","has coordinates","286223","2023-09-06","03:35:27",""
"1569806","12.2791","0.0003","12.5594","0.0003","14.265","0.0003","92.774","0.001","115.24","0.001","92.827","0.001","1981.6","0.08","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C92 H112 N2 O12 Zn3 -","- C92 H112 N2 O12 Zn3 -","- C92 H112 N2 O12 Zn3 -","1","0.5","","Lee, Dong Hee; An, Jaewook; Oh, Jihye; Park, In-Hyeok","Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and Photopolymerization","Crystals","2023","13","8","1226","","10.3390/cryst13081226","","","0.71073","MoKα","","0.0988","0.0912","","","0.2742","0.2819","","","","","","1.077","","","","has coordinates,has disorder","286224","2023-09-06","03:36:09",""
"1569807","13.2103","0.0011","13.8734","0.0012","16.6325","0.0013","102.709","0.004","111.677","0.004","92.99","0.005","2733.2","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C124 H148 Cu3 N6 O14 -","- C124 H148 Cu3 N6 O14 -","- C124 H148 Cu3 N6 O14 -","1","0.5","","Lee, Dong Hee; An, Jaewook; Oh, Jihye; Park, In-Hyeok","Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and Photopolymerization","Crystals","2023","13","8","1226","","10.3390/cryst13081226","","","0.71073","MoKα","","0.1069","0.0616","","","0.1499","0.1716","","","","","","1.06","","","","has coordinates,has disorder","286224","2023-09-06","03:36:09",""
"1569808","14.6614","0.0005","15.9147","0.0006","18.0194","0.0007","90","","90","","90","","4204.5","0.3","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C16 H17 Cd N9 O S2 -","- C16 H17 Cd N9 O S2 -","- C128 H136 Cd8 N72 O8 S16 -","8","1","","Soliman, Saied M.; Al-Rasheed, Hessa H.; AL-khamis, Sarah A.; Haukka, Matti; El-Faham, Ayman","X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a s-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker","Crystals","2023","13","8","1198","","10.3390/cryst13081198","","","0.71073","MoKα","","0.0533","0.0297","","","0.0619","0.075","","","","","","1.099","","","","has coordinates","286225","2023-09-06","03:36:41",""
"1569809","9.323","0.004","10.936","0.005","11.312","0.006","112.637","0.01","104.547","0.011","105.133","0.01","944.1","0.8","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H17 Cd Cl N10 O -","- C14 H17 Cd Cl N10 O -","- C28 H34 Cd2 Cl2 N20 O2 -","2","1","","Soliman, Saied M.; Al-Rasheed, Hessa H.; AL-khamis, Sarah A.; Haukka, Matti; El-Faham, Ayman","X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a s-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker","Crystals","2023","13","8","1198","","10.3390/cryst13081198","","","0.71073","MoKα","","0.0411","0.0329","","","0.0872","0.0972","","","","","","1.144","","","","has coordinates","286226","2023-09-06","03:37:03",""
"1569810","9.5129","0.0003","15.13","0.0003","17.615","0.0005","72.469","0.002","83.305","0.002","89.077","0.002","2400.6","0.12","295","9","295","9","","","","","","","","6","P -1","-P 1","2","","","","- C22 H17 Cl2 F6 N3 O3 -","- C22 H17 Cl2 F6 N3 O3 -","- C88 H68 Cl8 F24 N12 O12 -","4","2","","Li, Guangyan; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Tian, Beiqian; Feng, Ziwei; Liu, Ailing; Li, Yaling; Hao, Hongxun","Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs","Crystals","2023","13","8","1241","","10.3390/cryst13081241","","x-ray","1.54184","CuKα","","0.1221","0.0946","","","0.2623","0.3136","","","","","","1.208","","","","has coordinates","286227","2023-09-06","03:37:40",""
"1569811","9.0555","0.0003","39.923","0.0009","12.6015","0.0004","90","","90.376","0.003","90","","4555.6","0.2","113.15","","113.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 Cl2 F6 N3 O3 -","- C22 H17 Cl2 F6 N3 O3 -","- C176 H136 Cl16 F48 N24 O24 -","8","2","","Li, Guangyan; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Tian, Beiqian; Feng, Ziwei; Liu, Ailing; Li, Yaling; Hao, Hongxun","Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs","Crystals","2023","13","8","1241","","10.3390/cryst13081241","","x-ray","0.71073","MoKα","","0.0634","0.0563","","","0.1481","0.1551","","","","","","1.058","","","","has coordinates","286228","2023-09-06","03:38:17",""
"1569812","12.6058","0.0007","20.0622","0.0015","9.0538","0.0005","90","","90","","90","","2289.7","0.2","113.15","","113.15","","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C22 H17 Cl2 F6 N3 O3 -","- C22 H17 Cl2 F6 N3 O3 -","- C88 H68 Cl8 F24 N12 O12 -","4","1","","Li, Guangyan; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Tian, Beiqian; Feng, Ziwei; Liu, Ailing; Li, Yaling; Hao, Hongxun","Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs","Crystals","2023","13","8","1241","","10.3390/cryst13081241","","x-ray","0.71073","MoKα","","0.083","0.0518","","","0.0866","0.0971","","","","","","1.041","","","","has coordinates","286229","2023-09-06","03:38:40",""
"1569813","15.8313","0.0002","15.8313","0.0002","7.104","0.0001","90","","90","","120","","1541.94","0.04","293","2","293","2","","","","","","","","10","R 3 m :H","R 3 -2""","160","","","","- Al8.08 B3.51 Ca0.25 F0.07 H3.36 Li0.76 Mn0.16 Na0.42 Oi31 Si5.49 -","- Al6 B3 Ca0.543 F0.586 H3 Li2.328 Mn0.672 Na0.457 Oi30.3961 Si6 -","- Al18 B9 Ca1.629 F1.758 H9 Li6.984 Mn2.016 Na1.371 Oi91.1883 Si18 -","3","0.166667","","Rizzo, Floriana; Bosi, Ferdinando; Tempesta, Gioacchino; Agrosì, Giovanna","Compositional Variation and Crystal-Chemical Characterization of a Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar","Crystals","2023","13","8","1290","","10.3390/cryst13081290","","","0.71073","MoKα","","0.017","0.0166","","","0.0407","0.0409","","","","","","1.121","","","","has coordinates","286230","2023-09-06","03:39:08",""
"1569814","15.8839","0.0002","15.8839","0.0002","7.116","0.0001","90","","90","","120","","1554.82","0.04","293","2","293","2","","","","","","","","10","R 3 m :H","R 3 -2""","160","","","","- Al8.08 B3.51 Ca0.25 F0.33 H3.36 Li0.76 Mn0.16 Na0.42 O31 Si5.49 -","- Al6 B3 Ca0.33 F0.5948 H3 Li1.869 Mn1.131 Na0.67 O30.4052 Si6 -","- Al18 B9 Ca0.99 F1.7844 H9 Li5.607 Mn3.393 Na2.01 O91.2156 Si18 -","3","0.166667","","Rizzo, Floriana; Bosi, Ferdinando; Tempesta, Gioacchino; Agrosì, Giovanna","Compositional Variation and Crystal-Chemical Characterization of a Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar","Crystals","2023","13","8","1290","","10.3390/cryst13081290","","","0.71073","MoKα","","0.0176","0.0175","","","0.0436","0.0437","","","","","","1.129","","","","has coordinates","286231","2023-09-06","03:39:38",""
"1569815","15.8345","0.0002","15.8345","0.0002","7.1039","0.0001","90","","90","","120","","1542.54","0.04","293","2","293","2","","","","","","","","10","R 3 m :H","R 3 -2""","160","","","","- Al24.24 B10.53 Ca0.74 F0.2 H10.08 Li2.27 Mn0.49 Na1.26 Oi93 Si16.47 -","- Al18 B9 Ca2.064 F1.7628 H9 Li7.074 Mn1.926 Na0.936 Oi91.2372 Si18 -","- Al18 B9 Ca2.064 F1.7628 H9 Li7.074 Mn1.926 Na0.936 Oi91.2372 Si18 -","1","0.0555556","","Rizzo, Floriana; Bosi, Ferdinando; Tempesta, Gioacchino; Agrosì, Giovanna","Compositional Variation and Crystal-Chemical Characterization of a Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar","Crystals","2023","13","8","1290","","10.3390/cryst13081290","","","0.71073","MoKα","","0.0162","0.0161","","","0.0402","0.0403","","","","","","1.129","","","","has coordinates","286232","2023-09-06","03:40:04",""
"1569816","15.874","0.0003","15.874","0.0003","7.1138","0.0001","90","","90","","120","","1552.41","0.05","293","2","293","2","","","","","","","","10","R 3 m :H","R 3 -2""","160","","","","- Al8.08 B3.51 Ca0.25 F0.07 H3.36 Li0.76 Mn0.16 Na0.42 Oi31 Si5.49 -","- Al6 B3 Ca0.501 F0.5851 H3 Li1.977 Mn1.023 Na0.499 Oi30.415 Si6 -","- Al18 B9 Ca1.503 F1.7553 H9 Li5.931 Mn3.069 Na1.497 Oi91.245 Si18 -","3","0.166667","","Rizzo, Floriana; Bosi, Ferdinando; Tempesta, Gioacchino; Agrosì, Giovanna","Compositional Variation and Crystal-Chemical Characterization of a Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar","Crystals","2023","13","8","1290","","10.3390/cryst13081290","","","0.71073","MoKα","","0.0168","0.0168","","","0.0421","0.0421","","","","","","1.124","","","","has coordinates","286233","2023-09-06","03:40:32",""
"1569817","10.7987","0.0003","17.7255","0.0004","6.76698","0.00019","90","","90.698","0.003","90","","1295.19","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H14 N8 O4 S -","- C7 H14 N8 O4 S -","- C28 H56 N32 O16 S4 -","4","1","","Moskalenko, Ivan V.; Shilovskikh, Vladimir V.; Nesterov, Pavel V.; Novikov, Alexander S.; Omarova, Malika; Sadovnichii, Roman V.; Gurzhiy, Vladislav V.; Orekhov, Nikita D.; Skorb, Ekaterina V.","Supramolecular Assemblies of Melamine-2-Thiobarbiturate and Melamine-Barbiturate-2-Thiobarbiturate: Experimental and Theoretical Studies","Crystals","2023","13","9","1302","","10.3390/cryst13091302","","x-ray","1.54184","CuKα","","0.0453","0.0368","","","0.0989","0.1025","","","","","","1.088","","","","has coordinates","286234","2023-09-06","03:41:14",""
"1569818","10.8915","0.0006","16.5156","0.0006","7.7866","0.0004","90","","104.932","0.004","90","","1353.35","0.12","153","2","153","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N O3 Sb -","- C15 H14 N O3 Sb -","- C60 H56 N4 O12 Sb4 -","4","1","","Knerr, Steven; Böhme, Uwe; Herbig, Marcus","Coordinative Unsaturation in an Antimony(III)-Complex with the 2-Salicylidenaminophenolato Ligand: Synthesis, Crystal Structure, Spectroscopic Analysis, and DFT Studies","Crystals","2023","13","9","1300","","10.3390/cryst13091300","","","0.71073","MoKα","","0.0257","0.0231","","","0.0551","0.0571","","","","","","1.234","","","","has coordinates","286235","2023-09-06","03:41:40",""
"1570054","9.8109","0.0006","9.8109","0.0006","14.8403","0.0012","90","","90","","120","","1237.06","0.15","293","2","293","2","","","","","","","","3","P -3","-P 3","147","","","","- O25 P6 Pb10 -","- O25 P6 Pb10 -","- O50 P12 Pb20 -","2","0.333333","","Krivovichev, Sergey V.; Engel, Günther","The Crystal Structure of Pb10(PO4)6O Revisited: The Evidence of Superstructure","Crystals","2023","13","9","1371","","10.3390/cryst13091371","","","0.71073","MoKα","","0.0544","0.0413","","","0.0749","0.0771","","","","","","0.866","","","","has coordinates","286823","2023-10-06","06:51:17",""
"1570247","5.0471","0.0001","12.5114","0.0003","22.2915","0.0005","90","","90","","90","","1407.63","0.05","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C18 H14 N4 O -","- C18 H14 N4 O -","- C72 H56 N16 O4 -","4","1","","Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.","4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates","Crystals","2023","13","11","1537","","10.3390/cryst13111537","","","1.54184","CuKα","","0.0384","0.0332","","","0.0768","0.0794","","","","","","1.046","","","","has coordinates","287433","2023-11-06","15:21:02",""
"1570248","14.9862","0.0002","4.8641","0.0001","20.3991","0.0003","90","","101.697","0.002","90","","1456.1","0.04","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H12 N4 O2 -","- C18 H12 N4 O2 -","- C72 H48 N16 O8 -","4","1","","Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.","4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates","Crystals","2023","13","11","1537","","10.3390/cryst13111537","","","1.54184","CuKα","","0.0448","0.0397","","","0.1041","0.1086","","","","","","1.047","","","","has coordinates","287434","2023-11-06","15:21:25",""
"1570249","15.34","0.0004","5.0292","0.0001","16.7042","0.0004","90","","100.545","0.002","90","","1266.93","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 N2 O3 -","- C15 H12 N2 O3 -","- C60 H48 N8 O12 -","4","1","","Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.","4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates","Crystals","2023","13","11","1537","","10.3390/cryst13111537","","","1.54184","CuKα","","0.0382","0.0346","","","0.0863","0.089","","","","","","1.054","","","","has coordinates","287435","2023-11-06","15:21:50",""
"1570250","16.89752","0.00013","5.76627","0.00004","17.97633","0.00013","90","","113.947","0.0009","90","","1600.77","0.02","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 N2 O3 -","- C20 H14 N2 O3 -","- C80 H56 N8 O12 -","4","1","","Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.","4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates","Crystals","2023","13","11","1537","","10.3390/cryst13111537","","x-ray","1.54184","CuKα","","0.0373","0.0358","","","0.0927","0.0939","","","","","","1.053","","","","has coordinates","287436","2023-11-06","15:22:14",""
"1570517","8.8641","0.0007","10.0807","0.001","10.235","0.001","106.771","0.001","105.118","0.001","103.206","0.001","798.42","0.13","275","2","275","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H32 Fe N12 Ni -","- C28 H32 Fe N12 Ni -","- C28 H32 Fe N12 Ni -","1","0.5","","Kosuge, Ryota; Kawasaki, Takeshi; Kitase, Kosuke; Kosone, Takashi","The Synthesis and Crystal Structures of New One- and Two-Dimensional Fe(II) Coordination Polymers Using Imidazole Derivatives","Crystals","2023","13","12","1658","","10.3390/cryst13121658","","","0.71073","MoKa","","0.0588","0.0398","","","0.1114","0.1299","","","","","","0.747","","","","has coordinates","288092","2023-12-06","18:45:52",""
"1570518","9.4355","0.0012","9.9756","0.0012","12.5092","0.0016","98.322","0.002","93.508","0.002","115.15","0.002","1044.6","0.2","275","2","275","2","","","","","","","","5","P -1","-P 1","2","","","","- C44 H40 Fe N12 Ni -","- C44 H40 Fe N12 Ni -","- C44 H40 Fe N12 Ni -","1","0.5","","Kosuge, Ryota; Kawasaki, Takeshi; Kitase, Kosuke; Kosone, Takashi","The Synthesis and Crystal Structures of New One- and Two-Dimensional Fe(II) Coordination Polymers Using Imidazole Derivatives","Crystals","2023","13","12","1658","","10.3390/cryst13121658","","","0.71073","MoKα","","0.0542","0.0428","","","0.1302","0.1475","","","","","","0.927","","","","has coordinates","288093","2023-12-06","18:46:12",""
"1570519","16.452","0.007","7.273","0.003","7.423","0.003","90","","102.055","0.012","90","","868.6","0.6","275","2","275","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C14 H16 Fe N8 Ni -","- C14 H16 Fe N8 Ni -","- C28 H32 Fe2 N16 Ni2 -","2","0.25","","Kosuge, Ryota; Kawasaki, Takeshi; Kitase, Kosuke; Kosone, Takashi","The Synthesis and Crystal Structures of New One- and Two-Dimensional Fe(II) Coordination Polymers Using Imidazole Derivatives","Crystals","2023","13","12","1658","","10.3390/cryst13121658","","","0.71073","MoKα","","0.0411","0.0299","","","0.0868","0.1005","","","","","","0.718","","","","has coordinates","288094","2023-12-06","18:46:30",""
"1570568","10.4642","0.0002","6.74981","0.00013","12.5396","0.0003","90","","102.739","0.002","90","","863.89","0.03","293","2","293","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Dy2 O5 Si -","- Dy2 O5 Si -","- Dy16 O40 Si8 -","8","1","","Ciomaga Hatnean, Vasile Cristian; Pui, Aurel; Simonov, Arkadiy; Ciomaga Hatnean, Monica","Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the Floating Zone Method Using a Laser-Diode-Heated Furnace","Crystals","2023","13","12","1687","","10.3390/cryst13121687","","","0.71073","MoKα","","0.0329","0.0269","","","0.0561","0.0603","","","","","","1.168","","","","has coordinates","288377","2023-12-18","09:36:34",""
"1570569","10.4617","0.0003","6.74837","0.00016","12.5382","0.0003","90","","102.748","0.003","90","","863.37","0.04","293","","293","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Dy2 O5 Si -","- Dy2 O5 Si -","- Dy16 O40 Si8 -","8","1","","Ciomaga Hatnean, Vasile Cristian; Pui, Aurel; Simonov, Arkadiy; Ciomaga Hatnean, Monica","Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the Floating Zone Method Using a Laser-Diode-Heated Furnace","Crystals","2023","13","12","1687","","10.3390/cryst13121687","","","0.71073","MoKα","","0.0338","0.0277","","","0.0575","0.06","","","","","","1.152","","","","has coordinates","288378","2023-12-18","09:36:55",""
"1570570","10.369","0.0003","6.7028","0.0002","12.464","0.0003","90","","102.533","0.003","90","","845.62","0.04","293","2","293","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Er2 O5 Si -","- Er2 O5 Si -","- Er16 O40 Si8 -","8","1","","Ciomaga Hatnean, Vasile Cristian; Pui, Aurel; Simonov, Arkadiy; Ciomaga Hatnean, Monica","Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the Floating Zone Method Using a Laser-Diode-Heated Furnace","Crystals","2023","13","12","1687","","10.3390/cryst13121687","","","0.71073","MoKα","","0.0388","0.0318","","","0.0653","0.0684","","","","","","1.18","","","","has coordinates","288379","2023-12-18","09:37:16",""
"1570571","10.4156","0.0002","6.7273","0.0001","12.5019","0.0003","90","","102.63","0.002","90","","854.8","0.03","293","","293","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Ho2 O5 Si -","- Ho2 O5 Si -","- Ho16 O40 Si8 -","8","1","","Ciomaga Hatnean, Vasile Cristian; Pui, Aurel; Simonov, Arkadiy; Ciomaga Hatnean, Monica","Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the Floating Zone Method Using a Laser-Diode-Heated Furnace","Crystals","2023","13","12","1687","","10.3390/cryst13121687","","","0.71073","MoKα","","0.0295","0.0264","","","0.0598","0.0614","","","","","","1.157","","","","has coordinates","288380","2023-12-18","09:37:37",""
"1570706","10.5831","0.0012","22.694","0.003","5.3843","0.0006","90","","90","","90","","1293.2","0.3","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Bi6 O15 Te2 -","- Bi6 O15 Te2 -","- Bi24 O60 Te8 -","4","0.5","","Kim, Sun Woo; Chang, Hong Young","Structural Analysis, Characterization, and First-Principles Calculations of Bismuth Tellurium Oxides, Bi6Te2O15","Crystals","2023","14","1","23","","10.3390/cryst14010023","","","0.71073","MoKα","","0.0475","0.0364","","","0.0744","0.0791","","","","","","1.079","","","","has coordinates","288915","2024-01-06","15:56:57",""
"1570707","5.6914","0.0006","5.6914","0.0006","7.37","0.003","90","","90","","120","","206.75","0.09","573","0.4","573","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","","- K Na O4 S -","- K Na O4 S -","- K2 Na2 O8 S2 -","2","0.166667","","Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav","Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions","Crystals","2023","14","1","27","","10.3390/cryst14010027","","x-ray","0.71073","MoKα","","0.0718","0.057","","","0.0875","0.088","","","","4.25","4.25","3.73","","","","has coordinates","288916","2024-01-06","15:57:25",""
"1570708","5.669","0.005","5.669","0.005","7.75","0.003","90","","90","","120","","215.7","0.3","773","0.6","773","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- K Na O4 S -","- K Na O3.9999 S -","- K2 Na2 O7.9998 S2 -","2","0.0833333","","Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav","Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions","Crystals","2023","14","1","27","","10.3390/cryst14010027","","x-ray","0.71073","MoKα","","0.1185","0.0559","","","0.0591","0.0665","","","","2.74","2.74","1.74","","","","has coordinates","288917","2024-01-06","15:58:04",""
"1570709","5.654","0.002","5.654","0.002","8.353","0.004","90","","90","","120","","231.25","0.16","1023","","1023","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- K Na O4 S -","- K Na O4.0005 S -","- K2 Na2 O8.001 S2 -","2","0.0833333","","Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav","Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions","Crystals","2023","14","1","27","","10.3390/cryst14010027","","x-ray","0.71073","MoKα","","0.2826","0.0476","","","0.0469","0.1026","","","","1.35","1.35","1.16","","","","has coordinates","288918","2024-01-06","15:58:44",""
"1570896","8.566","0.003","9.831","0.004","11.508","0.004","75.764","0.004","79.755","0.004","88.092","0.004","924.3","0.6","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H43 Br2 Co N8 O8 -","- C30 H43 Br2 Co N8 O8 -","- C30 H43 Br2 Co N8 O8 -","1","0.5","","Hu, Hong-Zhi; Yan, Yi-Bo; Wang, Na; Adila, Abuduheni; Liu, Yang; Liu, Zun-Qi","Phase Transition and Switchable Dielectric Properties of a Three-Dimensional Hydrogen-Bonding Framework Based on Cobalt (Ⅲ), o-Bromoaniline, and 18-Crown-6","Crystals","2024","14","1","87","","10.3390/cryst14010087","","","0.71073","MoKα","","0.0579","0.0489","","","0.1277","0.1343","","","","","","1.088","","","","has coordinates","289653","2024-02-04","18:12:23",""
"1570897","8.724","0.003","9.687","0.003","11.556","0.004","77.799","0.004","78.954","0.004","88.451","0.004","936.8","0.5","296.15","","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H43 Br2 Co N8 O8 -","- C30 H43 Br2 Co N8 O8 -","- C30 H43 Br2 Co N8 O8 -","1","0.5","","Hu, Hong-Zhi; Yan, Yi-Bo; Wang, Na; Adila, Abuduheni; Liu, Yang; Liu, Zun-Qi","Phase Transition and Switchable Dielectric Properties of a Three-Dimensional Hydrogen-Bonding Framework Based on Cobalt (Ⅲ), o-Bromoaniline, and 18-Crown-6","Crystals","2024","14","1","87","","10.3390/cryst14010087","","","0.71073","MoKα","","0.0947","0.07","","","0.1738","0.1918","","","","","","1.054","","","","has coordinates","289654","2024-02-04","18:12:34",""
"1571107","7.848","0.002","12.529","0.003","12.72","0.003","91.03","0.02","94.94","0.02","89.98","0.02","1245.9","0.5","290","2","290","2","","","","","","","","5","P -1","-P 1","2","","μ-oxo-bis(phthalocyaninatogallium(III)","","- C32 H16 Ga N8 O0.5 -","- C32 H16 Ga N8 O0.5 -","- C64 H32 Ga2 N16 O -","2","1","","Zugenmaier, Peter","Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and µ-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)","Crystals","2024","14","2","182","","10.3390/cryst14020182","","","0.71073","MoKα","","0.0447","0.03","","","0.0701","0.0748","","","","","","1.038","","","","has coordinates","290294","2024-03-05","02:00:49",""
"1571108","11.9442","0.0009","15.5313","0.0009","15.9059","0.0012","90","","105.945","0.003","90","","2837.2","0.3","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C28 H25 B Cu F4 N6 P -","- C28 H25 B Cu F4 N6 P -","- C112 H100 B4 Cu4 F16 N24 P4 -","4","1","","Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco","Single-Crystal X-ray Structure Determination of Tris(pyrazol-1-yl)methane Triphenylphosphine Copper(I) Tetrafluoroborate, Hirshfeld Surface Analysis and DFT Calculations","Crystals","2024","14","2","162","","10.3390/cryst14020162","","","0.71073","MoKα","","0.0297","0.0272","","","0.0667","0.068","","","","","","1.062","","","","has coordinates","290295","2024-03-05","02:01:21",""
"1571109","10.918","0.0007","13.802","0.0007","6.521","0.0004","90","","100.154","0.002","90","","967.26","0.1","300","2","300","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Al F5 Fe H14 O7 -","- Al F5 Fe H14 O7 -","- Al4 F20 Fe4 H56 O28 -","4","0.5","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.0505","0.0424","","","0.0955","0.0997","","","","","","1.085","","","","has coordinates","290296","2024-03-05","02:02:05",""
"1571110","10.8749","0.0016","13.7822","0.0016","6.4894","0.0008","90","","100.397","0.005","90","","956.7","0.2","300","2","300","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Al Co F5 H14 O7 -","- Al Co F5 H14 O7 -","- Al4 Co4 F20 H56 O28 -","4","0.5","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.0466","0.0434","","","0.1006","0.1031","","","","","","1.111","","","","has coordinates","290296","2024-03-05","02:02:16",""
"1571111","10.788","0.0004","13.6952","0.0004","6.4554","0.0002","90","","100.151","0.0014","90","","938.82","0.05","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Al F5 H14 Ni O7 -","- Al F5 H14 Ni O7 -","- Al4 F20 H56 Ni4 O28 -","4","0.5","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.0434","0.0407","","","0.0928","0.0945","","","","","","1.116","","","","has coordinates","290296","2024-03-05","02:02:19",""
"1571112","6.4864","0.0009","8.719","0.0011","8.7917","0.0011","103.834","0.003","96.364","0.003","95.4","0.003","476.05","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- Al F5 Fe H14 O7 -","- Al F5 Fe H14 O7 -","- Al2 F10 Fe2 H28 O14 -","2","1","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.044","0.0425","","","0.1098","0.1133","","","","","","1.129","","","","has coordinates","290296","2024-03-05","02:02:29",""
"1571113","6.4434","0.0005","8.6691","0.0006","8.8031","0.0006","104.019","0.002","96.749","0.002","95.254","0.002","470.08","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- Al Co F5 H14 O7 -","- Al Co F5 H14 O7 -","- Al2 Co2 F10 H28 O14 -","2","1","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.0364","0.0329","","","0.0714","0.0743","","","","","","1.148","","","","has coordinates","290296","2024-03-05","02:02:30",""
"1571114","6.4022","0.0006","8.5874","0.0007","8.7691","0.0007","104.255","0.003","96.638","0.003","94.816","0.003","460.96","0.07","101","2","101","2","","","","","","","","5","P -1","-P 1","2","","","","- Al F5 H14 Ni O7 -","- Al F5 H14 Ni O7 -","- Al2 F10 H28 Ni2 O14 -","2","1","","Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo","Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates","Crystals","2024","14","2","197","","10.3390/cryst14020197","","","0.71073","MoKα","","0.0548","0.0512","","","0.1377","0.1408","","","","","","1.121","","","","has coordinates","290296","2024-03-05","02:02:30",""
"1571115","5.214","0.0008","7.7014","0.0009","10.4275","0.0016","68.758","0.013","77.177","0.013","71.498","0.012","367.38","0.1","290","2","290","2","","","","","","","","6","P -1","-P 1","2","","","","- C H8 Mg N2 O7 S -","- C H8 Mg N2 O7 S -","- C2 H16 Mg2 N4 O14 S2 -","2","1","","Nikolova, Rositsa; Kostov-Kytin, Vladislav; Petrova, Nadia; Kossev, Krasimir; Titorenkova, Rositsa; Velyanova, Gergana","New Data on Crystal Phases in the System MgSO4–OC(NH2)2–H2O","Crystals","2024","14","3","227","","10.3390/cryst14030227","","x-ray","0.71073","MoKα","","0.0762","0.0673","","","0.1474","0.1511","","","","","","1.239","","","","has coordinates","290297","2024-03-05","02:02:50",""
"1571116","5.2452","0.0011","7.708","0.0014","10.23","0.002","90","","94.291","0.008","90","","412.44","0.14","290","2","290","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C H10 Mg N2 O8 S -","- C H10 Mg N2 O8 S -","- C2 H20 Mg2 N4 O16 S2 -","2","1","","Nikolova, Rositsa; Kostov-Kytin, Vladislav; Petrova, Nadia; Kossev, Krasimir; Titorenkova, Rositsa; Velyanova, Gergana","New Data on Crystal Phases in the System MgSO4–OC(NH2)2–H2O","Crystals","2024","14","3","227","","10.3390/cryst14030227","","","0.71073","MoKα","","0.0379","0.0371","","","0.0994","0.1003","","","","","","0.914","","","","has coordinates","290298","2024-03-05","02:03:01",""
"1571376","19.2401","0.001","12.1579","0.0007","10.1312","0.0006","90","","90","","90","","2369.9","0.2","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C24 H28 Mn N4 O5 -","- C24 H28 Mn N4 O5 -","- C96 H112 Mn4 N16 O20 -","4","0.5","","Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.","Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies","Crystals","2024","14","4","318","","10.3390/cryst14040318","","","1.54178","CuKα","","0.0434","0.0414","","","0.1109","0.1133","","","","","","1.086","","","","has coordinates","291081","2024-04-05","05:50:41",""
"1571377","15.6899","0.0005","10.7161","0.0003","11.3062","0.0004","90","","90","","90","","1900.96","0.11","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C18 H26 Cu N4 O4 -","- C18 H26 Cu N4 O4 -","- C72 H104 Cu4 N16 O16 -","4","0.5","","Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.","Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies","Crystals","2024","14","4","318","","10.3390/cryst14040318","","","1.54178","CuKα","","0.0482","0.0475","","","0.1395","0.1402","","","","","","1.143","","","","has coordinates","291082","2024-04-05","05:50:56",""
"1571378","5.0459","0.0009","9.373","0.002","9.5454","0.0018","90","","96.187","0.018","90","","448.82","0.15","100","","100","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C7 H7 F3 N4 O2 -","- C7 H7 F3 N4 O2 -","- C14 H14 F6 N8 O4 -","2","0.5","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","x-ray","0.71073","MoKα","","0.0932","0.0665","","","0.1881","0.2204","","","","","","1.062","","","","has coordinates","291083","2024-04-05","05:51:24",""
"1571379","8.71","0.006","6.292","0.005","15.26","0.011","90","","90","","90","","836.3","1.1","100.15","","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C5 H6 Cl2 Cu N4 -","- C5 H6 Cl2 Cu N4 -","- C20 H24 Cl8 Cu4 N16 -","4","0.5","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","","0.71073","MoKα","","0.0767","0.0697","","","0.1601","0.1624","","","","","","1.344","","","","has coordinates","291083","2024-04-05","05:51:24",""
"1571380","8.924","0.002","6.3937","0.0016","15.626","0.004","90","","90","","90","","891.6","0.4","100.15","","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C5 H6 Br2 Cu N4 -","- C5 H6 Br2 Cu N4 -","- C20 H24 Br8 Cu4 N16 -","4","0.5","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","x-ray","0.71073","MoKα","K-L~3~","0.044","0.0328","","","0.081","0.0886","","","","","","1.073","","","","has coordinates","291083","2024-04-05","05:51:24",""
"1571381","8.6664","0.0002","6.2964","0.0002","14.894","0.0004","90","","90","","90","","812.72","0.04","100","2","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","Pyrazine Copper Chloride","","","- C5 H6 Cl2 Cu N4 -","- C5 H6 Cl2 Cu N4 -","- C20 H24 Cl8 Cu4 N16 -","4","0.5","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","","1.54184","CuKα","","0.0663","0.0609","","","0.1587","0.163","","","","","","1.14","","","","has coordinates","291083","2024-04-05","05:51:25",""
"1571382","8.943","0.0002","6.4316","0.0002","15.2113","0.0003","90","","90","","90","","874.92","0.04","100","0.1","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C5 H6 Br2 Cu N4 -","- C5 H6 Br2 Cu N4 -","- C20 H24 Br8 Cu4 N16 -","4","0.5","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","","1.54184","CuKα","","0.0589","0.0562","","","0.1473","0.1505","","","","","","1.079","","","","has coordinates","291083","2024-04-05","05:51:25",""
"1571383","8.3731","0.0004","10.9315","0.0006","9.5637","0.0003","90","","103.022","0.004","90","","852.86","0.07","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H7 Cl2 Cu N3 -","- C6 H7 Cl2 Cu N3 -","- C24 H28 Cl8 Cu4 N12 -","4","1","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","x-ray","0.71073","MoKα","","0.056","0.042","","","0.0889","0.098","","","","","","1.05","","","","has coordinates","291083","2024-04-05","05:51:25",""
"1571384","8.4622","0.0012","10.6392","0.0014","9.6678","0.0013","90","","99.036","0.005","90","","859.6","0.2","100.15","","100.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H6 Cl2 Cu N4 -","- C5 H6 Cl2 Cu N4 -","- C20 H24 Cl8 Cu4 N16 -","4","1","","Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana","Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides","Crystals","2024","14","4","319","","10.3390/cryst14040319","","","0.71073","MoKα","","0.0343","0.0269","","","0.0674","0.0704","","","","","","1.017","","","","has coordinates","291083","2024-04-05","05:51:25",""
"1571385","12.0056","0.0009","13.9227","0.001","21.5251","0.0015","84.548","0.003","81.768","0.003","87.722","0.003","3543.5","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H27 F4 Ir N4 O4.25 -","- C33 H27 F4 Ir N4 O4.25 -","- C132 H108 F16 Ir4 N16 O17 -","4","2","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0409","0.0362","","","0.1153","0.1205","","","","","","1.109","","","","has coordinates,has disorder","291084","2024-04-05","05:52:51",""
"1571386","20.1167","0.0011","16.8038","0.001","17.1342","0.0009","90","","107.127","0.002","90","","5535.1","0.5","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C28.5 H19 Cl F4 Ir N4 O2.5 -","- C28.5 H18.9999 Cl0.9999 F4 Ir N4 O2.5 -","- C228 H151.999 Cl7.9992 F32 Ir8 N32 O20 -","8","2","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0504","0.0364","","","0.0778","0.0872","","","","","","1.111","","","","has coordinates,has disorder","291084","2024-04-05","05:52:51",""
"1571387","9.3656","0.0005","16.9853","0.0008","9.5139","0.0005","90","","91.2046","0.0018","90","","1513.11","0.13","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C30 H25 Cl4 Ir N4 O3 -","- C30 H25 Cl4 Ir N4 O3 -","- C60 H50 Cl8 Ir2 N8 O6 -","2","1","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0236","0.0204","","","0.0439","0.0463","","","","","","1.038","","","","has coordinates","291084","2024-04-05","05:52:51",""
"1571388","9.3682","0.0006","16.9395","0.001","9.4088","0.0005","90","","91.347","0.002","90","","1492.69","0.15","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C30 H25 Cl4 Ir N4 O2 -","- C30 H25 Cl4 Ir N4 O2 -","- C60 H50 Cl8 Ir2 N8 O4 -","2","1","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0175","0.0164","","","0.0376","0.0396","","","","","","0.946","","","","has coordinates","291084","2024-04-05","05:52:52",""
"1571389","8.815","0.0006","12.0339","0.001","22.3146","0.0017","87.528","0.003","79.542","0.003","89.854","0.003","2325.6","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C27 H15 F4 Ir N4 O2 -","- C27 H15 F4 Ir N4 O2 -","- C108 H60 F16 Ir4 N16 O8 -","4","2","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0283","0.0214","","","0.0419","0.0464","","","","","","1.191","","","","has coordinates","291084","2024-04-05","05:52:52",""
"1571390","9.6985","0.0008","24.7164","0.0018","13.7261","0.0009","90","","93.775","0.003","90","","3283.2","0.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C31 H20 Cl2 F10 Ir N6 P -","- C31 H20 Cl2 F10 Ir N6 P -","- C124 H80 Cl8 F40 Ir4 N24 P4 -","4","1","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0498","0.0409","","","0.0865","0.0938","","","","","","1.067","","","","has coordinates","291084","2024-04-05","05:52:52",""
"1571391","13.8002","0.0006","14.3504","0.0006","17.3147","0.0008","72.193","0.002","89.145","0.002","89.584","0.002","3264.3","0.3","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C32.5 H24 Cl F10 Ir N6 O0.5 P -","- C32.5 H24 Cl F10 Ir N6 O0.5 P -","- C130 H96 Cl4 F40 Ir4 N24 O2 P4 -","4","2","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0513","0.0404","","","0.0839","0.0944","","","","","","1.1","","","","has coordinates,has disorder","291084","2024-04-05","05:52:52",""
"1571392","8.6227","0.0009","13.5061","0.0013","16.6738","0.0015","104.272","0.003","94.651","0.004","90.132","0.004","1875.2","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C37 H32 Cl2 F10 Ir N6 P -","- C37 H32 Cl2 F10 Ir N6 P -","- C74 H64 Cl4 F20 Ir2 N12 P2 -","2","1","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0274","0.0242","","","0.0561","0.0587","","","","","","1.123","","","","has coordinates","291084","2024-04-05","05:52:52",""
"1571393","10.8324","0.0004","16.0987","0.0006","31.5748","0.001","90","","90","","90","","5506.3","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C30 H22 F6 Ir N6 P -","- C30 H22 F6 Ir N6 P -","- C240 H176 F48 Ir8 N48 P8 -","8","1","","Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.","Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors","Crystals","2024","14","3","281","","10.3390/cryst14030281","","","0.71073","MoKα","","0.0478","0.0319","","","0.0599","0.0707","","","","","","1.219","","","","has coordinates","291084","2024-04-05","05:52:52",""
"1571551","21.266","0.002","19.1361","0.0016","25.447","0.002","90","","90.517","0.003","90","","10355.2","1.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C90 H80 Cl6 Mn3 N18 O46 -","- C90 H78 Cl6 Mn3 N18 O46 -","- C360 H312 Cl24 Mn12 N72 O184 -","4","1","","Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco","Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations","Crystals","2024","14","5","422","","10.3390/cryst14050422","","","0.71073","MoKα","","0.0607","0.0531","","","0.136","0.1421","","","","","","1.069","","","","has coordinates","291703","2024-05-05","09:49:27",""
"1571552","21.302","0.003","19.101","0.003","25.487","0.004","90","","90.354","0.005","90","","10370","3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C90 H80 Cl6 Mn3 N18 O46 -","- C90 H72 Cl6 Mn3 N18 O46 -","- C360 H288 Cl24 Mn12 N72 O184 -","4","1","","Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco","Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations","Crystals","2024","14","5","422","","10.3390/cryst14050422","","","0.71073","MoKα","","0.1157","0.1002","","","0.2632","0.271","","","","","","1.096","","","","has coordinates","291703","2024-05-05","09:49:30",""
"1572291","24.1786","0.0005","24.1786","0.0005","8.9518","0.0002","90","","90","","120","","4532.14","0.17","","","","","","","","","","","","3","P -3","-P 3","147","","1-(2,4,6-trimethylphenyl)-1-ethanol","","- C11 H16 O -","- C11 H16 O -","- C198 H288 O18 -","18","3","","Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek","Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety","Crystals","2024","14","7","642","","10.3390/cryst14070642","","","","","","0.095","","","","","","","","","","","","","","","has coordinates","293964","2024-08-06","01:49:25",""
"1572292","13.1947","0.0003","13.6034","0.0003","18.7383","0.0006","89.584","0.002","76.961","0.002","86.63","0.002","3270.94","0.15","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C17 H28 O -","- C17 H28 O -","- C136 H224 O8 -","8","4","","Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek","Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety","Crystals","2024","14","7","642","","10.3390/cryst14070642","","","","","","0.099","","","","","","","","","","","","","","","has coordinates","293965","2024-08-06","01:49:42",""
"1572293","5.921","0.001","20.42","0.004","13.5","0.003","90","","93.11","0.03","90","","1629.8","0.6","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C17 H26 O -","- C17 H26 O -","- C68 H104 O4 -","4","1","","Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek","Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety","Crystals","2024","14","7","642","","10.3390/cryst14070642","","","","","","0.117","","","","","","","","","","","","","","","has coordinates","293966","2024-08-06","01:49:55",""
"1572294","9.3792","0.0003","9.3792","0.0003","15.6549","0.0006","90","","90","","120","","1192.65","0.07","180","2","180","2","","","","","","","","5","P 3 c 1","P 3 -2""c","158","","","","- C21 H24 N O6 P3 -","- C21 H24 N O6 P3 -","- C42 H48 N2 O12 P6 -","2","0.333333","","Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg","Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers","Crystals","2024","14","7","662","","10.3390/cryst14070662","","","0.71073","MoKα","","0.0425","0.0317","","","0.0711","0.0742","","","","","","1.036","","","","has coordinates","293967","2024-08-06","01:50:23",""
"1572295","18.2554","0.0005","18.2554","0.0005","11.4177","0.0003","90","","90","","120","","3295.28","0.15","180","2","180","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- C21 H24 N O6 P3 -","- C21 H24 N O6 P3 -","- C126 H144 N6 O36 P18 -","6","0.333333","","Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg","Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers","Crystals","2024","14","7","662","","10.3390/cryst14070662","","","0.71073","MoKα","","0.0243","0.0224","","","0.0602","0.061","","","","","","1.055","","","","has coordinates","293967","2024-08-06","01:50:24",""
"1572296","12.1818","0.0003","12.1818","0.0003","92.431","0.003","90","","90","","120","","11878.8","0.6","160","2","160","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C30 H48 N O6 P3 Si3 -","- C30 H48 N O6 P3 Si3 -","- C360 H576 N12 O72 P36 Si36 -","12","0.666667","","Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg","Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers","Crystals","2024","14","7","662","","10.3390/cryst14070662","","","0.71073","MoKα","","0.055","0.0376","","","0.1017","0.1066","","","","","","1.106","","","","has coordinates","293967","2024-08-06","01:50:24",""
"1572297","7.1146","0.0001","11.2314","0.0002","24.3877","0.0004","90","","90","","90","","1948.75","0.05","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H25 N3 O4 S -","- C18 H25 N3 O4 S -","- C72 H100 N12 O16 S4 -","4","1","","Zhang, Menglong; Hou, Xinyu; Yu, Fuhai; Zhang, Liang; Hou, Baohong; Zhou, Lina; Xie, Chuang; Wu, Songgu; Chen, Wei","Synthesis, Characterization, and Analysis of Probenecid and Pyridine Compound Salts","Crystals","2024","14","7","670","","10.3390/cryst14070670","","x-ray","0.71073","MoKα","","0.0795","0.059","","","0.1144","0.128","","","","","","1.027","","","","has coordinates","293968","2024-08-06","01:50:43",""
"1572298","6.883","0.0001","7.1512","0.0002","43.1607","0.0008","90","","93.68","0.002","90","","2120.06","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H29 N3 O4 S -","- C20 H29 N3 O4 S -","- C80 H116 N12 O16 S4 -","4","1","","Zhang, Menglong; Hou, Xinyu; Yu, Fuhai; Zhang, Liang; Hou, Baohong; Zhou, Lina; Xie, Chuang; Wu, Songgu; Chen, Wei","Synthesis, Characterization, and Analysis of Probenecid and Pyridine Compound Salts","Crystals","2024","14","7","670","","10.3390/cryst14070670","","x-ray","0.71073","MoKα","","0.0574","0.0534","","","0.1464","0.1496","","","","","","1.1","","","","has coordinates,has disorder","293969","2024-08-06","01:51:03",""
"1572510","6.54619","0.00005","12.52881","0.00009","15.12082","0.00015","90","","92.4078","0.0008","90","","1239.05","0.018","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,4-diaminopyrimidin-1-ium 3-carboxypyrazine-2-carboxylate monohydrate","","- C10 H12 N6 O5 -","- C10 H12 N6 O5 -","- C40 H48 N24 O20 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.0311","0.0295","","","0.0761","0.0773","","","","","","1.101","","","","has coordinates","294648","2024-09-06","08:49:43",""
"1572511","9.83584","0.00014","15.2908","0.0002","8.52118","0.00014","90","","112.316","0.0018","90","","1185.58","0.03","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-diamino-6-chloropyrimidin-3-ium 3-carboxypyrazine-2-carboxylate","","- C10 H9 Cl N6 O4 -","- C10 H9 Cl N6 O4 -","- C40 H36 Cl4 N24 O16 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.0268","0.0251","","","0.0655","0.0666","","","","","","1.037","","","","has coordinates","294648","2024-09-06","08:49:45",""
"1572512","9.3148","0.0002","14.8388","0.0003","9.4812","0.0003","90","","108.486","0.003","90","","1242.88","0.06","129.5","0.1","129.5","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,6-diaminopurin-1-ium 3-carboxypyrazine-2-carboxylate","","- C11 H10 N8 O4 -","- C11 H10 N8 O4 -","- C44 H40 N32 O16 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.0388","0.0367","","","0.1001","0.1022","","","","","","1.07","","","","has coordinates","294648","2024-09-06","08:49:46",""
"1572513","25.774","0.0005","6.56343","0.00009","26.4567","0.0005","90","","116.307","0.003","90","","4012.05","0.16","100","0.1","100","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","'2,6-diamino-5-azapurin-9-ium 3-carboxypyrazine-2-carboxylate 2,6-diamino-5-azapurine sesquihydrate'","","- C14 H17 N16 O5.5 -","- C14 H17 N16 O5.5 -","- C112 H136 N128 O44 -","8","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","","1.54184","CuKα","","0.0327","0.0314","","","0.0819","0.0828","","","","","","1.031","","","","has coordinates","294648","2024-09-06","08:49:48",""
"1572514","10.9538","0.0003","3.79977","0.00011","27.193","0.0007","90","","96.586","0.003","90","","1124.36","0.05","100","0.1","100","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,4-diaminopyrimidin-1-ium 4-carboxythiophene-3-carboxylate","","- C10 H10 N4 O4 S -","- C10 H10 N4 O4 S -","- C40 H40 N16 O16 S4 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.0388","0.0342","","","0.091","0.0954","","","","","","1.045","","","","has coordinates","294648","2024-09-06","08:49:57",""
"1572515","10.2509","0.0002","4.64879","0.00011","27.0791","0.0007","90","","91.446","0.002","90","","1290.02","0.05","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2,4-diamino-6-chloropyrimidin-3-ium 4-carboxythiophene-3-carboxylate","","- C10 H9 Cl N4 O4 S -","- C10 H9 Cl N4 O4 S -","- C40 H36 Cl4 N16 O16 S4 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.0347","0.0306","","","0.0809","0.0847","","","","","","1.035","","","","has coordinates","294648","2024-09-06","08:50:00",""
"1572516","4.20086","0.00014","21.3241","0.0007","13.9944","0.0004","90","","91.394","0.003","90","","1253.24","0.07","100","0.1","100","0.1","","","","","","","","5","C 1 c 1","C -2yc","9","","4,6-diamino-2-thiopyrimidin-1,3-dium 4-carboxythiophene-3-carboxylate","","- C10 H10 N4 O4 S2 -","- C10 H10 N4 O4 S2 -","- C40 H40 N16 O16 S8 -","4","1","","Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam","Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations","Crystals","2024","14","8","733","","10.3390/cryst14080733","","x-ray","1.54184","CuKα","","0.029","0.0288","","","0.0762","0.0766","","","","","","1.059","","","","has coordinates","294648","2024-09-06","08:50:05",""
"1572517","23.741","0.012","12.626","0.006","19.3","0.01","90","","108.642","0.009","90","","5482","5","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H21 Co1.5 N6 O4 -","- C25 H21 Co1.5 N6 O4 -","- C200 H168 Co12 N48 O32 -","8","1","","Xiao, Caihong; Du, Shaowu","First Examples of Metal-Organic Frameworks with Pore-Encapsulated [Co(CO)4]− Anions: Facile Synthesis, Crystal Structures and Stability Studies","Crystals","2024","14","8","731","","10.3390/cryst14080731","","","0.71073","MoKα","","","0.0439","","","0.1226","0.1387","","","","","","1.046","","","","has coordinates","294649","2024-09-06","08:51:18",""
"1572518","11.6083","0.0006","11.6083","0.0006","13.5342","0.0014","90","","90","","120","","1579.4","0.2","293","2","293","2","","","","","","","","5","P 3","P 3","143","","","","- C20.67 H14 Co N4 O2.67 -","- C20.6667 H14 Co N4 O2.66667 -","- C62 H42 Co3 N12 O8 -","3","1","","Xiao, Caihong; Du, Shaowu","First Examples of Metal-Organic Frameworks with Pore-Encapsulated [Co(CO)4]− Anions: Facile Synthesis, Crystal Structures and Stability Studies","Crystals","2024","14","8","731","","10.3390/cryst14080731","","","0.71073","MoKα","","0.0631","0.0602","","","0.1624","0.167","","","","","","1.081","","","","has coordinates","294649","2024-09-06","08:51:19",""
"1572519","12.2559","0.0006","12.2559","0.0006","15.4132","0.0016","90","","90","","90","","2315.2","0.3","293","2","293","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C12 H9 Co0.75 N2 O2 -","- C12 H9 Co0.75 N2 O2 -","- C96 H72 Co6 N16 O16 -","8","1","","Xiao, Caihong; Du, Shaowu","First Examples of Metal-Organic Frameworks with Pore-Encapsulated [Co(CO)4]− Anions: Facile Synthesis, Crystal Structures and Stability Studies","Crystals","2024","14","8","731","","10.3390/cryst14080731","","","0.71073","MoKα","","","0.0431","","","0.1198","0.1252","","","","","","1.002","","","","has coordinates","294649","2024-09-06","08:51:20",""
"1572810","5.9268","0.0007","5.9268","0.0007","5.9268","0.0007","90","","90","","90","","208.19","0.04","295","2","295","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","silver antimony lead selenide","silver antimony lead selenide","","- Ag0.33 Pb0.33 Sb0.33 Se -","- Ag0.3334 Pb0.3333 Sb0.3333 Se -","- Ag1.3336 Pb1.3332 Sb1.3332 Se4 -","4","0.0208333","","Grauer, Maxim; Benndorf, Christopher; Rohr, Valentin; Paulmann, Carsten; Oeckler, Oliver","Investigations of Some Disordered Quaternary Compounds in the Systems Ag/Pb/Sb/Se and Ag/Pb/Sb/Te","Crystals","2024","14","9","789","","10.3390/cryst14090789","","","0.56086","AgKα","","0.0133","0.0133","","","0.0269","0.0269","","","","","","1.201","","","","has coordinates","295355","2024-10-06","13:21:56",""
"1572811","4.2887","0.0001","4.2887","0.0001","41.544","0.001","90","","90","","120","","661.74","0.03","295","2","295","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","silver lead antimony telluride","silver lead antimony telluride","","- Ag0.38 Pb0.25 Sb2.38 Te4 -","- Ag0.3785 Pb0.2432 Sb2.3785 Te4 -","- Ag1.1355 Pb0.7296 Sb7.1355 Te12 -","3","0.0833333","","Grauer, Maxim; Benndorf, Christopher; Rohr, Valentin; Paulmann, Carsten; Oeckler, Oliver","Investigations of Some Disordered Quaternary Compounds in the Systems Ag/Pb/Sb/Se and Ag/Pb/Sb/Te","Crystals","2024","14","9","789","","10.3390/cryst14090789","","","0.5","synchrotron","","0.0208","0.0203","","","0.0599","0.0605","","","","","","1.134","","","","has coordinates","295356","2024-10-06","13:22:16",""
"1572812","4.2118","0.0001","13.859","0.001","20.862","0.001","90","","90","","90","","1217.74","0.11","295","2","295","2","","","","","","","","4","C m c m","-C 2c 2","63","silver lead antimony selenide","silver lead antimony selenide","","- Ag0.61 Pb1.79 Sb2.61 Se6 -","- Ag0.6056 Pb1.7892 Sb2.6056 Se6 -","- Ag2.4224 Pb7.1568 Sb10.4224 Se24 -","4","0.25","","Grauer, Maxim; Benndorf, Christopher; Rohr, Valentin; Paulmann, Carsten; Oeckler, Oliver","Investigations of Some Disordered Quaternary Compounds in the Systems Ag/Pb/Sb/Se and Ag/Pb/Sb/Te","Crystals","2024","14","9","789","","10.3390/cryst14090789","","","0.5001","synchrotron","","0.0413","0.036","","","0.0965","0.0991","","","","","","1.349","","","","has coordinates","295357","2024-10-06","13:22:32",""
"3000098","12.5269","","12.5269","","12.7181","","90","","90","","120","","1728.38","","298","","298","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0366","0.0311","","","0.0341","0.0352","","","","1.22","1.22","1.17","","","","has coordinates","265307","2021-05-18","16:36:57",""
"3000099","12.5517","0.0019","12.5517","0.0019","12.985","0.003","90","","90","","120","","1771.6","0.6","693","","693","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","3","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000100","12.5806","0.0014","12.5806","0.0014","12.7947","0.0018","90","","90","","120","","1753.7","0.4","323","","323","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0296","0.0293","","","0.0382","0.0383","","","","3.3","3.3","3.28","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000101","12.5685","0.0014","12.5685","0.0014","12.7714","0.0018","90","","90","","120","","1747.2","0.4","298","","298","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0244","0.0242","","","0.0304","0.0305","","","","2.67","2.67","2.66","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000102","12.582","0.0015","12.582","0.0015","12.7519","0.0019","90","","90","","120","","1748.3","0.4","223","","223","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.024","0.0237","","","0.0294","0.0295","","","","2.55","2.55","2.54","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000103","12.5828","0.0015","12.5828","0.0015","12.7291","0.0018","90","","90","","120","","1745.4","0.4","173","","173","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0294","0.0293","","","0.0392","0.0392","","","","3.5","3.5","3.49","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000104","12.5868","0.0018","12.5868","0.0018","12.709","0.002","90","","90","","120","","1743.7","0.4","123","","123","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0246","0.0245","","","0.0315","0.0315","","","","2.84","2.84","2.84","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000105","12.5761","0.0003","12.5761","0.0003","12.6453","0.0009","90","","90","","120","","1732.02","0.14","98","","98","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0342","0.0341","","","0.0449","0.0449","","","","4","4","4","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000106","7.242","0.006","7.242","0.006","39.25","0.002","90","","90","","120","","1783","2","673","","673","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","1.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000107","7.227","0.006","7.227","0.006","39.031","0.002","90","","90","","120","","1765","2","298","","298","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","1.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000108","8.555","0.0012","8.555","0.0012","8.443","0.0013","90","","90","","120","","535.14","0.13","98","","98","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0261","0.0226","","","0.0255","0.0259","","","","1.56","1.56","1.52","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000109","8.5592","0.0012","8.5592","0.0012","8.4485","0.0013","90","","90","","120","","536.01","0.13","123","","123","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0282","0.0228","","","0.0234","0.0241","","","","1.37","1.37","1.34","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000110","8.5852","0.0013","8.5852","0.0013","8.4855","0.0014","90","","90","","120","","541.64","0.15","173","","173","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0251","0.0215","","","0.0224","0.0229","","","","1.34","1.34","1.31","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000111","8.5683","0.0012","8.5683","0.0012","8.4633","0.0013","90","","90","","120","","538.1","0.13","223","","223","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0253","0.0214","","","0.0215","0.022","","","","1.25","1.25","1.22","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000112","8.5843","0.0009","8.5843","0.0009","8.486","0.002","90","","90","","120","","541.56","0.15","298","","298","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0269","0.0226","","","0.0231","0.0236","","","","1.32","1.32","1.27","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000113","8.5987","0.0013","8.5987","0.0013","8.5052","0.0015","90","","90","","120","","544.6","0.15","348","","348","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0313","0.0252","","","0.0229","0.0237","","","","1.23","1.23","1.19","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000114","8.478","0.005","7.398","0.004","5.22","0.003","90","","90","","90","","327.4","0.3","98","","98","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0405","0.0285","","","0.0277","0.029","","","","1.49","1.49","1.39","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000115","8.4386","0.0011","7.3725","0.0016","5.1954","0.0019","90","","90","","90","","323.22","0.14","123","","123","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0323","0.0248","","","0.0235","0.0245","","","","1.33","1.33","1.26","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000116","8.4524","0.0012","7.3868","0.0018","5.202","0.002","90","","90","","90","","324.79","0.15","148","","148","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0394","0.0292","","","0.0289","0.0298","","","","1.53","1.53","1.4","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000117","8.4437","0.0013","7.377","0.0019","5.189","0.002","90","","90","","90","","323.22","0.16","173","","173","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0416","0.0262","","","0.0248","0.0265","","","","1.36","1.36","1.3","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000118","8.501","0.0012","7.4043","0.0018","5.211","0.002","90","","90","","90","","328","0.16","198","","198","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0373","0.0259","","","0.0235","0.0245","","","","1.23","1.23","1.14","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000119","8.446","0.0011","7.3749","0.0017","5.175","0.002","90","","90","","90","","322.34","0.15","223","","223","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0385","0.027","","","0.0255","0.0268","","","","1.34","1.34","1.25","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000120","8.4605","0.0011","7.3809","0.0016","5.1703","0.0019","90","","90","","90","","322.87","0.14","248","","248","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.047","0.0348","","","0.0343","0.0352","","","","1.72","1.72","1.54","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000121","8.4453","0.001","7.3653","0.0015","5.1564","0.0019","90","","90","","90","","320.74","0.14","273","","273","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0514","0.0365","","","0.0393","0.0401","","","","1.98","1.98","1.77","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000122","8.5109","0.0011","7.4112","0.0017","5.173","0.002","90","","90","","90","","326.29","0.15","298","","298","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0462","0.0321","","","0.033","0.034","","","","1.63","1.63","1.46","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000167","4.6226","0.001","12.6213","0.003","5.0321","0.001","90","","90","","90","","293.59","0.11","","","","","","","","","","","","3","P b c m","-P 2c 2b","57","","Sr (Al D5)","","- Al D5 Sr -","- Al D5 Sr -","- Al4 D20 Sr4 -","4","0.5","","Sato, Toyoto; Takagi, Shigeyuki; Sorby, Magnus H.; Deledda, Stefano; Hauback, Bjorn C.; Orimo, Shin-ichi","Crystal Structural Determination of SrAlD5 with Corner-sharing AlD6 Octahedron Chains by X-ray and Neutron Diffraction","Crystals","2018","8","","89","","10.3390/cryst8020089","","","","","","","","","","","","","","","","","","","","","has coordinates","206345","2020-10-21","18:00:00",""
"3000245","10.0093","0.0008","15.0039","0.0011","14.8435","0.0011","90","","91.439","0.001","90","","2228.5","0.3","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 Ag2 Fe N6 -","- C18 H18 Ag2 Fe N6 -","- C72 H72 Ag8 Fe4 N24 -","4","1","","Rodriguez Velamazan","Structural Insights into the Two-Step Spin-Crossover Compound Fe(3,4-dimethyl-pyridine)2[Ag(CN)2]2","Crystals","2019","","","316","","","","","0.71073","MoKα","","0.042","0.0296","","","0.0628","0.0672","","","","","","1.038","","","","has coordinates","216475","2020-10-21","18:00:00",""
"3000295","5.88318","0.00013","10.6214","0.0002","6.745","0.0003","90","","106.043","0.0019","90","","405.07","0.02","293","","293","","","","","","","","","4","P 1 2/a 1","-P 2ya","13","Silver chromium diphosphorus hexasulfide","Silver chromium diphosphorus hexasulfide","","- Ag Cr P2 S6 -","- Ag Cr P2 S6 -","- Ag2 Cr2 P4 S12 -","2","0.5","","Selter, Sebastian; Shemerliuk, Yuliia; Buechner, Bernd; Aswartham, Saicharan","Crystal Growth of the Quasi-2D Quarternary Compound Ag Cr P2 S6 by Chemical Vapor Transport","Crystals","2021","11","","500","","10.3390/cryst11050500","powder diffraction","x-ray","1.54059","CuKα~1~","","0.0545","0.0523","","0.0569","0.0567","","","","2.13","","","","","","","has coordinates","265070","2021-05-10","11:55:42",""
"9017428","4.804","","5.781","","3.5817","","90","","90","","90","","99.471","","","","","","","","0","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 0.0 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017429","4.771","","5.756","","3.5663","","90","","90","","90","","97.937","","","","","","","","1700000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 1.7 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017430","4.751","","5.729","","3.5467","","90","","90","","90","","96.536","","","","","","","","3830000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 3.83 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017431","4.698","","5.667","","3.5088","","90","","90","","90","","93.417","","","","","","","","8100000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 8.1 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017432","4.603","","5.581","","3.4492","","90","","90","","90","","88.608","","","","","","","","17300000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 17.3 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017433","4.555","","5.524","","3.409","","90","","90","","90","","85.777","","","","","","","","24400000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 24.4 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017434","4.488","","5.471","","3.3734","","90","","90","","90","","82.83","","","","","","","","32000000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 32 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017435","4.404","","5.391","","3.3185","","90","","90","","90","","78.788","","","","","","","","46000000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 46 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017436","4.7885","","5.7782","","3.5821","","90","","90","","90","","99.113","","","","198.2","","","","100","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 198.2 K, P = 0.0001 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017437","4.7893","","5.7775","","3.5795","","90","","90","","90","","99.045","","","","148.4","","","","100","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 148.4 K, P = 0.0001 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017438","4.7834","","5.7767","","3.5789","","90","","90","","90","","98.893","","","","50.4","","","","100","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 50.4 K, P = 0.0001 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017439","4.751","","5.723","","3.5501","","90","","90","","90","","96.527","","","","197","","","","3680000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 197 K, P = 3.68 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017440","4.7446","","5.772","","3.5512","","90","","90","","90","","97.253","","","","116","","","","3640000","","","","Paradox Valley, Uravan District, Montrose County, Colorado, USA","2","P n n m","-P 2 2n","58","","","Ferroselite","- Fe Se2 -","- Fe Se2 -","- Fe2 Se4 -","2","0.25","","Lavina, B.; Downs, R. T.; Sinogeikin, S.","The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 116 K, P = 3.64 GPa","Crystals","2018","8","","","289","10.3390/cryst8070289","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017905","8.0004","","5.1487","","14.7501","","90","","92.908","","90","","606.799","","","","232","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Allantoin","- C4 H6 N4 O3 -","- C4 H6 N4 O3 -","- C16 H24 N16 O12 -","4","1","","Xu, B.; Sung, C.; Han, B.","Crystal structure characterization of natural allantoin from edible lichen Umbilicaria esculenta Note: T = 232 K","Crystals","2011","1","","128","135","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:57",""