# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-28T17:44:07+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Phys. Chem. Chem. Phys.') 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
"1500045","6.5744","0.0001","19.604","0.0004","13.4362","0.0002","90","0.001","92.7382","0.0012","90","","1729.74","0.05","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Ru(dcbpy)(CO)2Br2.(H2O)","","","- C14 H10 Br2 N2 O7 Ru -","- C14 H10 Br2 N2 O7 Ru -","- C56 H40 Br8 N8 O28 Ru4 -","4","1","","Luukkanen, Saija; Haukka, Matti; Eskelinen, Esa; Pakkanen, Tapani A.; Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Korppi-Tommola, Jouko","Photochemical reactivity of halogen-containing ruthenium‒dcbpy (dcbpy = 4,4'-dicarboxylic acid-2,2'-bipyridine) compounds, trans(Br)-[Ru(dcbpy)(CO)2Br2] and trans(I)-[Ru(dcbpy)(CO)2I2]","Physical Chemistry Chemical Physics","2001","3","11","1992","","10.1039/b100659m","","","0.71073","MoKα","","0.0256","0.0234","","","0.0612","0.0626","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1551263","29.7525","0.0017","5.9838","0.0003","15.591","0.0007","90","","98.639","0.002","90","","2744.2","0.2","175","2","175","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H21 Br2 F6 N2 P -","- C29 H21 Br2 F6 N2 P -","- C116 H84 Br8 F24 N8 P4 -","4","1","","Ma, Xiao; Li, Jipeng; Lin, Chensheng; Chai, Guoliang; Xie, Yangbin; Huang, Wei; Wu, Dayu; Wong, Wai-Yeung","Reversible two-channel mechanochromic luminescence for a pyridinium-based white-light emitter with room-temperature fluorescence–phosphorescence dual emission","Physical Chemistry Chemical Physics","2019","21","27","14728","14733","10.1039/C9CP02451D","","","0.71073","MoKα","","0.0746","0.0448","","","0.1193","0.1379","","","","","","0.907","","","","has coordinates","282777","2023-04-20","11:56:52",""
"3000174","24.4901","0.0004","24.4901","0.0004","24.4901","0.0004","90","","90","","90","","14688.3","0.4","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al4.8 Na0.7 O24 Si7.2 -","- Al4.8 Na0.704 O24.318 Si7.2 -","- Al76.8 Na11.264 O389.088 Si115.2 -","16","0.0833333","","Jenny G. Vitillo; Torstein Fjermestad; Maddalena D Amore; Marco Milanesio; Luca Palin; Gabriele Ricchiardi; Silvia Bordiga","On the Structure of Superbasic (MgO)n sites solvated in a Faujasite Zeolite","Physical Chemistry Chemical Physics","2018","27","","18503","","10.1039/c8cp01788c","","","","","","","","","","","","","","","","","","","","","has coordinates","250502","2020-10-21","18:00:00",""
"3000175","24.4379","0.0004","24.4379","0.0004","24.4379","0.0004","90","","90","","90","","14594.6","0.4","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al4.8 Mg0.45 O25.1 Si7.2 -","- Al4.8 Mg0.454 O25.096 Si7.2 -","- Al76.8 Mg7.264 O401.536 Si115.2 -","16","0.0833333","","Jenny G. Vitillo; Torstein Fjermestad; Maddalena D Amore; Marco Milanesio; Luca Palin; Gabriele Ricchiardi; Silvia Bordiga","On the Structure of Superbasic (MgO)n sites solvated in a Faujasite Zeolite","Physical Chemistry Chemical Physics","2018","27","","18503","","10.1039/c8cp01788c","","","","","","","","","","","","","","","","","","","","","has coordinates","250503","2020-10-21","18:00:00",""
"7200205","9.5107","0.0005","11.0673","0.0006","10.0425","0.0006","90","","108.888","0.002","90","","1000.13","0.1","150","","150","","","","","","","","synthesis as described","3","P 1 21/c 1","-P 2ybc","14","Compound X","4-benzylaniline","","- C13 H13 N -","- C13 H13 N -","- C52 H52 N4 -","4","1","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Parker, Stewart F.; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4-benzylaniline: the interaction of anhydrous hydrogen chloride with chlorobenzene","Physical Chemistry Chemical Physics","2009","11","2","288","297","10.1039/b810027f","","x-ray","0.71073","MoKα","","0.0809","0.0575","","","0.1273","0.1386","","","","","","1.075","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7200206","5.5504","0.0002","22.093","0.0008","9.7906","0.0004","90","","106.436","","90","","1151.51","0.08","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Compound X","4-benzylaniline hydrochloride","","- C13 H14 Cl N -","- C13 H14 Cl N -","- C52 H56 Cl4 N4 -","4","1","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Parker, Stewart F.; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4-benzylaniline: the interaction of anhydrous hydrogen chloride with chlorobenzene","Physical Chemistry Chemical Physics","2009","11","2","288","297","10.1039/b810027f","","","0.71073","MoKα","","0.055","0.0359","","","0.0761","0.0817","","","","","","1.011","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7200451","16.312","0.008","7.247","0.003","16.383","0.008","90","","90.243","0.007","90","","1936.7","1.6","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C18 H16 O -","- C18 H16 O -","- C108 H96 O6 -","6","3","","Aliev, Abil E.; Moïse, Joëlle; Motherwell, William B.; Nič, Miloslav; Courtier-Murias, Denis; Tocher, Derek A.","Probing weak non-covalent interactions in solution and solid states with designed molecules","Physical Chemistry Chemical Physics","2009","11","1","97","100","10.1039/b815906h","","","0.6751","synchrotron","","0.0791","0.0678","","","0.1699","0.1837","","","","","","1.054","","","","has coordinates","180335","2020-10-21","18:00:00",""
"7200452","13.8169","0.0018","11.8799","0.0015","8.5789","0.0011","90","","100.271","0.002","90","","1385.6","0.3","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 N2 -","- C18 H16 N2 -","- C72 H64 N8 -","4","1","","Aliev, Abil E.; Moïse, Joëlle; Motherwell, William B.; Nič, Miloslav; Courtier-Murias, Denis; Tocher, Derek A.","Probing weak non-covalent interactions in solution and solid states with designed molecules","Physical Chemistry Chemical Physics","2009","11","1","97","100","10.1039/b815906h","","","0.71073","MoKα","","0.0847","0.0594","","","0.1391","0.1536","","","","","","1.038","","","","has coordinates","180335","2020-10-21","18:00:00",""
"7200569","3.73872","0.00014","20.1285","0.0005","9.6317","0.0003","90","","98.9799","0.0012","90","","715.95","0.04","144","1","144","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0353","0.032","","","0.0942","0.0955","","","","","","1.116","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200570","3.75092","0.00013","20.1711","0.0005","9.6437","0.0003","90","","99.1239","0.0012","90","","720.41","0.04","177","1","177","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1,2-diazine‒chloranilic acid (2/1)","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0314","0.0291","","","0.0793","0.0803","","","","","","1.101","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200571","3.7572","0.0002","20.1855","0.0012","9.6392","0.0006","90","","99.189","0.002","90","","721.66","0.07","185","1","185","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0312","0.0278","","","0.0754","0.0779","","","","","","1.09","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200572","3.76378","0.00015","20.2105","0.0005","9.6548","0.0003","90","","99.2919","0.0013","90","","724.78","0.04","212","1","212","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0352","0.0315","","","0.0877","0.0896","","","","","","1.089","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200573","3.7657","0.0003","20.2197","0.0015","9.6515","0.0007","90","","99.334","0.002","90","","725.15","0.09","220","1","220","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0344","0.0298","","","0.0805","0.0831","","","","","","1.084","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200574","3.7825","0.0002","20.2466","0.0013","9.6556","0.0006","90","","99.515","0.002","90","","729.28","0.08","258","1","258","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cl2 N4 O4 -","- C14 H10 Cl2 N4 O4 -","- C28 H20 Cl4 N8 O8 -","2","0.5","","Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo","Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction","Physical Chemistry Chemical Physics","2009","11","13","2281","2286","10.1039/b818318j","","","0.71075","MoKα","","0.0356","0.0306","","","0.083","0.0857","","","","","","1.087","","","","has coordinates","180336","2020-10-21","18:00:00",""
"7200622","8.553","0.002","8.713","0.003","22.141","0.002","90","","90","","90","","1650","0.7","30","","10","","","","","","","","Sigma Aldrich","5","P b c a","-P 2ac 2ab","61","O-methyl-2-aminoisobutyric acid hydrochloride","O-methyl-2-aminoisobutyric acid hydrochloride","","- C5 H12 Cl N O2 -","- C5 H12 Cl N O2 -","- C40 H96 Cl8 N8 O16 -","8","1","","Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation","Physical Chemistry Chemical Physics","2009","11","15","2601","2609","10.1039/b819157c","","x-ray","0.5166","","","0.0668","0.035","","","","0.0422","","","","","","1.4058","","","","has coordinates","180337","2020-10-21","18:00:00",""
"7200623","8.5862","0.0001","8.7421","0.0001","22.2501","0.0002","90","","90","","90","","1670.12","0.03","30","","30","","","","","","","","Sigma Aldrich","5","P b c a","-P 2ac 2ab","61","O-methyl-2-aminoisobutyric acid hydrochloride","O-methyl-2-aminoisobutyric acid hydrochloride","","- C5 H12 Cl N O2 -","- C5 H12 Cl N O2 -","- C40 H96 Cl8 N8 O16 -","8","1","","Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation","Physical Chemistry Chemical Physics","2009","11","15","2601","2609","10.1039/b819157c","","x-ray","0.475","","","0.0421","0.0202","","","","0.0228","","","","","","1.659","","","","has coordinates","180337","2020-10-21","18:00:00",""
"7200624","8.5889","0.0001","8.7603","0.0001","22.2425","0.0003","90","","90","","90","","1673.56","0.04","50","","50","","","","","","","","Sigma Aldrich","5","P b c a","-P 2ac 2ab","61","O-methyl-2-aminoisobutyric acid hydrochloride","O-methyl-2-aminoisobutyric acid hydrochloride","","- C5 H12 Cl N O2 -","- C5 H12 Cl N O2 -","- C40 H96 Cl8 N8 O16 -","8","1","","Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation","Physical Chemistry Chemical Physics","2009","11","15","2601","2609","10.1039/b819157c","","x-ray","0.475","","","0.0577","0.027","","","","0.0282","","","","","","2.1592","","","","has coordinates","180337","2020-10-21","18:00:00",""
"7200625","8.5921","0.0001","8.7611","0.0001","22.2484","0.0003","90","","90","","90","","1674.78","0.04","70","","70","","","","","","","","Sigma Aldrich","5","P b c a","-P 2ac 2ab","61","O-methyl-2-aminoisobutyric acid hydrochloride","O-methyl-2-aminoisobutyric acid hydrochloride","","- C5 H12 Cl N O2 -","- C5 H12 Cl N O2 -","- C40 H96 Cl8 N8 O16 -","8","1","","Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation","Physical Chemistry Chemical Physics","2009","11","15","2601","2609","10.1039/b819157c","","x-ray","0.475","","","0.0647","0.0329","","","","0.0344","","","","","","2.0841","","","","has coordinates","180337","2020-10-21","18:00:00",""
"7200626","8.6018","0.0001","8.7828","0.0001","22.2584","0.0003","90","","90","","90","","1681.58","0.04","100","","100","","","","","","","","Sigma Aldrich","5","P b c a","-P 2ac 2ab","61","O-methyl-2-aminoisobutyric acid hydrochloride","O-methyl-2-aminoisobutyric acid hydrochloride","","- C5 H12 Cl N O2 -","- C5 H12 Cl N O2 -","- C40 H96 Cl8 N8 O16 -","8","1","","Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation","Physical Chemistry Chemical Physics","2009","11","15","2601","2609","10.1039/b819157c","","x-ray","0.475","","","0.0853","0.0354","","","","0.0402","","","","","","2.2454","","","","has coordinates","180337","2020-10-21","18:00:00",""
"7200713","11.1545","0.001","11.845","0.0011","12.0487","0.0011","76.062","0.002","85.173","0.002","85.04","0.002","1536","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H33 O13 Zr2 -","- C27 H33 O13 Zr2 -","- C54 H66 O26 Zr4 -","2","1","","Walther, Philip; Puchberger, Michael; Kogler, F. Rene; Schwarz, Karlheinz; Schubert, Ulrich","Ligand dynamics on the surface of zirconium oxo clusters","Physical Chemistry Chemical Physics","2009","11","19","3640","3647","10.1039/b820731c","","","0.71073","MoKα","","0.0349","0.0292","","","0.0714","0.0739","","","","","","1.059","","","","has coordinates","180338","2020-10-21","18:00:00",""
"7200803","6.712","0.0004","11.2486","0.0011","17.965","0.0016","90","","91.975","0.007","90","","1355.6","0.2","293","","293","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","IM-19 dmf","","","- C5.275 H5.475 Ga0.5 N0.425 O2.925 -","- C4 H2 Ga0.5 O2.5 -","- C32 H16 Ga4 O20 -","8","1","","Chaplais, Gérald; Simon-Masseron, Angélique; Porcher, Florence; Lecomte, Claude; Bazer-Bachi, Delphine; Bats, Nicolas; Patarin, Joël","IM-19: a new flexible microporous gallium based-MOF framework with pressure- and temperature-dependent openings","Physical Chemistry Chemical Physics","2009","11","26","5241","5245","10.1039/b822163d","","","0.71073","MoKα","","0.1151","0.0873","","","0.1297","0.1302","","","","9.41","9.41","7.97","","","","has coordinates","180339","2020-10-21","18:00:00",""
"7200804","17.437","0.0002","6.7475","0.0004","12.1541","0.0004","90","","90","","90","","1430","0.1","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","IM-19 ps","","","- C7 H4.75 Ga0.5 O4 -","- C4 H2 Ga0.5 O2.5 -","- C32 H16 Ga4 O20 -","8","1","","Chaplais, Gérald; Simon-Masseron, Angélique; Porcher, Florence; Lecomte, Claude; Bazer-Bachi, Delphine; Bats, Nicolas; Patarin, Joël","IM-19: a new flexible microporous gallium based-MOF framework with pressure- and temperature-dependent openings","Physical Chemistry Chemical Physics","2009","11","26","5241","5245","10.1039/b822163d","","","0.71073","MoKα","","0.1747","0.0981","","","0.2113","0.2143","","","","7.75","7.75","5.1","","","","has coordinates","180339","2020-10-21","18:00:00",""
"7200806","8.7924","0.0004","11.6205","0.0006","17.1222","0.0008","77.617","0.002","87.597","0.002","77.705","0.002","1669.51","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate","bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate","","- C22 H18 F3 O3 S17 -","- C22 H18 F3 O3 S17 -","- C44 H36 F6 O6 S34 -","2","1","","Olejniczak, Iwona; Barszcz, Bolesław; Szutarska, Anna; Graja, Andrzej; Wojciechowski, Roman; Schlueter, John A.; Hata, Aaron N.; Ward, Brian H.","IR and Raman spectra of β″-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3): dimerization related to hydrogen bonding","Physical Chemistry Chemical Physics","2009","11","20","3910","3920","10.1039/b822253c","","","0.71073","MoKα","","0.0338","0.0294","","","0.0783","0.0821","","","","","","1.052","","","","has coordinates,has disorder","180339","2020-10-21","18:00:00",""
"7200807","8.889","0.0005","11.7375","0.0006","17.219","0.0009","77.299","0.002","86.942","0.002","77.239","0.002","1709.27","0.16","568","2","298","2","","","","","","","","5","P -1","-P 1","2","bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate","bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate","","- C22 H18 F3 O3 S17 -","- C22 H18 F3 O3 S17 -","- C44 H36 F6 O6 S34 -","2","1","","Olejniczak, Iwona; Barszcz, Bolesław; Szutarska, Anna; Graja, Andrzej; Wojciechowski, Roman; Schlueter, John A.; Hata, Aaron N.; Ward, Brian H.","IR and Raman spectra of β″-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3): dimerization related to hydrogen bonding","Physical Chemistry Chemical Physics","2009","11","20","3910","3920","10.1039/b822253c","","","0.71073","MoKα","","0.0585","0.0439","","","0.1162","0.129","","","","","","1.028","","","","has coordinates,has disorder","180339","2020-10-21","18:00:00",""
"7200970","13.559","0.005","11.37","0.005","19.264","0.008","90","","90","","90","","2970","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.1456","0.0863","","","0.1888","0.2157","","","","","","1.173","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7200971","13.626","0.004","11.655","0.004","18.899","0.007","90","","90","","90","","3001.4","1.8","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.3009","0.0942","","","0.1435","0.2054","","","","","","0.993","","","","has coordinates,has disorder","180340","2020-10-21","18:00:00",""
"7200972","13.563","0.003","11.474","0.004","19.182","0.007","90","","90","","90","","2985.1","1.6","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.2846","0.0963","","","0.1665","0.2403","","","","","","0.933","","","","has coordinates,has disorder","180340","2020-10-21","18:00:00",""
"7200973","13.55","0.005","11.403","0.005","19.242","0.008","90","","90","","90","","2973","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.2211","0.0698","","","0.1207","0.1871","","","","","","1.257","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7200974","13.704","0.004","11.701","0.006","18.657","0.008","90","","90","","90","","2992","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.2685","0.1056","","","0.2148","0.2896","","","","","","0.994","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7200975","13.561","0.004","11.5","0.006","19.157","0.008","90","","90","","90","","2988","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.1949","0.0971","","","0.2225","0.2814","","","","","","1.02","","","","has coordinates,has disorder","180340","2020-10-21","18:00:00",""
"7200976","13.547","0.004","11.406","0.004","19.256","0.007","90","","90","","90","","2975.4","1.7","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.1406","0.0736","","","0.1007","0.1111","","","","","","0.901","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7200977","13.552","0.004","11.396","0.005","19.273","0.008","90","","90","","90","","2976","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H23 B F4 S -","- C11 H23 B F4 S -","- C88 H184 B8 F32 S8 -","8","1","","Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion","Physical Chemistry Chemical Physics","2009","11","33","7181","7188","10.1039/b901928f","","","0.71073","MoKα","","0.165","0.086","","","0.1843","0.2225","","","","","","1.066","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7201054","17.7404","0.0006","26.0745","0.0011","9.83","0.0003","90","","90","","90","","4547.1","0.3","108","2","108","2","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C16 H18 Cu F12 N2 O4 -","- C16 H18 Cu F12 N2 O4 -","- C128 H144 Cu8 F96 N16 O32 -","8","0.5","","Bandoli, Giuliano; Barreca, Davide; Gasparotto, Alberto; Seraglia, Roberta; Tondello, Eugenio; Devi, Anjana; Fischer, Roland A.; Winter, Manuela; Fois, Ettore; Gamba, Aldo; Tabacchi, Gloria","An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity","Physical Chemistry Chemical Physics","2009","11","28","5998","6007","10.1039/b904145a","","","0.71073","MoKα","","0.0583","0.0417","","","0.09","0.093","","","","","","0.911","","","","has coordinates","180341","2020-10-21","18:00:00",""
"7201111","7.7153","0.0006","5.4523","0.0005","12.7639","0.0011","90","","94.607","0.002","90","","535.19","0.08","98","2","90","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-alanine alaninium nitrate","","","- C6 H15 N3 O7 -","- C6 H15 N3 O7 -","- C12 H30 N6 O14 -","2","1","","Hudson, Matthew R.; Allis, Damian G.; Ouellette, Wayne; Hudson, Bruce S.","Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material","Physical Chemistry Chemical Physics","2009","11","41","9474","9483","10.1039/b905070a","","x-ray","0.71073","MoKα","","0.0515","0.0508","","","0.1177","0.1181","","","","","","1.253","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7201172","8.2044","0.0005","10.5939","0.0006","12.6014","0.0007","111.339","0.002","97.147","0.002","99.073","0.002","987.54","0.1","123","","123","","","","","","","","","7","P -1","-P 1","2","","","","- C28 H40 Cl2 Cu2 N10 O10 S4 -","- C28 H40 Cl2 Cu2 N10 O10 S4 -","- C28 H40 Cl2 Cu2 N10 O10 S4 -","1","0.5","","Balasubramanian, Vimalkumar; Ezhevskaya, Maria; Moons, Hans; Neuburger, Markus; Cristescu, Carol; Van Doorslaer, Sabine; Palivan, Cornelia","Structural characterization of a highly active superoxide-dismutase mimic","Physical Chemistry Chemical Physics","2009","11","31","6778","6787","10.1039/b905593b","","","0.71073","MoKα","","0.0788","0.0421","","0.0623","0.0377","0.0365","","","","","","1.1069","","","","has coordinates","180342","2020-10-21","18:00:00",""
"7201194","10.0757","0.0018","13.044","0.002","13.736","0.003","99.469","0.003","103.364","0.002","105.094","0.002","1646.6","0.5","60","2","60","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0508","0.0422","","","0.102","0.1061","","","","","","1.057","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201195","10.086","0.003","12.989","0.004","13.689","0.005","99.323","0.006","103.599","0.006","104.982","0.005","1635.7","0.9","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0332","0.031","","","0.0872","0.0884","","","","","","1.057","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201196","10.141","0.002","12.98","0.003","13.738","0.003","99.39","0.003","103.585","0.003","104.953","0.003","1649.3","0.6","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0625","0.0496","","","0.1181","0.1245","","","","","","1.048","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201197","10.2433","0.0018","13.051","0.002","13.874","0.003","99.494","0.003","103.534","0.003","104.78","0.003","1693.1","0.5","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0631","0.0495","","","0.1174","0.124","","","","","","1.084","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201198","10.276","0.002","12.984","0.003","13.88","0.003","99.1","0.03","104.02","0.03","104.2","0.03","1694.6","0.8","240","2","240","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0699","0.0618","","","0.1772","0.1867","","","","","","1.033","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201199","10.387","0.006","13.198","0.007","14.134","0.008","100.262","0.008","103.434","0.009","103.705","0.008","1774.3","1.7","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H30 Cu F12 N4 O6 -","- C28 H30 Cu F12 N4 O6 -","- C56 H60 Cu2 F24 N8 O12 -","2","1","","Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.","Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz","Physical Chemistry Chemical Physics","2009","11","31","6654","6663","10.1039/b906007c","","","0.71073","MoKα","","0.0736","0.0504","","","0.1337","0.1532","","","","","","1.046","","","","has coordinates,has disorder","180342","2020-10-21","18:00:00",""
"7201300","10.516","0.003","13.2522","0.0019","6.4403","0.0011","90","","119.508","0.008","90","","781.1","0.3","293.15","","293.15","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C8 H16 Au2 N8 Zn -","- C8 H16 Au2 N8 Zn -","- C16 H32 Au4 N16 Zn2 -","2","0.25","","Aguiar, Pedro M.; Katz, Michael J.; Leznoff, Daniel B.; Kroeker, Scott","Natural abundance 13C and 15N solid-state NMR analysis of paramagnetic transition-metal cyanide coordination polymers","Physical Chemistry Chemical Physics","2009","11","32","6925","6934","10.1039/b907747b","","","1.5418","CuKα","","0.0501","0.0432","","0.1232","0.0652","0.0594","","","","","","1.0244","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7201928","10.1807","0.0007","12.6858","0.0012","17.0404","0.0015","90","","106.996","0.007","90","","2104.7","0.3","298","2","298","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C28 H23 F -","- C28 H23 F -","- C112 H92 F4 -","4","0.5","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1141","0.0703","","","0.1986","0.2266","","","","","","1.043","","","","has coordinates,has disorder","180350","2020-10-21","18:00:00",""
"7201929","8.27","0.0013","18.901","0.004","13.723","0.003","90","","103.554","0.015","90","","2085.3","0.7","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 -","- C28 H24 -","- C112 H96 -","4","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.2725","0.1637","","","0.3833","0.419","","","","","","1.901","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7201930","8.084","0.003","15.976","0.005","32.417","0.007","90","","90","","90","","4187","2","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C28 H23 Cl -","- C28 H23 Cl -","- C224 H184 Cl8 -","8","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1278","0.0644","","","0.1571","0.1881","","","","","","1.016","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7201931","8.3064","0.0013","32.077","0.004","8.3998","0.0016","90","","108.092","0.011","90","","2127.4","0.6","297","2","297","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H23 N -","- C29 H23 N -","- C116 H92 N4 -","4","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1136","0.0579","","","0.1364","0.1626","","","","","","1.017","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7201997","12.7212","0.0005","12.7212","0.0005","12.5853","0.0006","90","","90","","90","","2036.67","0.15","293","2","293","2","","","","","","","","3","P 4/n :2","-P 4a","85","t-butylcalix[4]arene","","","- C46 H56 O8 -","- C46 H56 O8 -","- C92 H112 O16 -","2","0.25","","Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A.","Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest‒host stoichiometries","Physical Chemistry Chemical Physics","2008","10","31","4636","4643","10.1039/b802035c","","","0.7107","MoKα","","0.188","0.1071","","","0.3093","0.3583","","","","","","1.124","","","","has coordinates,has disorder","180350","2020-10-21","18:00:00",""
"7201998","12.5069","0.0015","25.538","0.003","12.5939","0.0015","90","","90.013","0.002","90","","4022.5","0.8","125","0.1","125","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","t-butylcalix[4]arene","","","- C45 H56 O6 -","- C45 H56 O6 -","- C180 H224 O24 -","4","1","","Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A.","Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest‒host stoichiometries","Physical Chemistry Chemical Physics","2008","10","31","4636","4643","10.1039/b802035c","","","0.7107","MoKα","","0.1142","0.07","","","0.1559","0.1775","","","","","","1.021","","","","has coordinates,has disorder","180350","2020-10-21","18:00:00",""
"7202061","15.5514","0.0002","15.5514","0.0002","22.5951","0.0007","90","","90","","90","","5464.5","0.2","100","2","100","2","","","","","","","","4","P 4/n n c :2","-P 4a 2bc","126","p-hexanoylcalix(4)arene","p-hexanoylcalix[4]arene","","- C115.76 H152.28 N O18.88 -","- C116.76 H152.28 N O18.88 -","- C233.52 H304.56 N2 O37.76 -","2","0.125","","Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Schnegg, Alexander; Möbius, Klaus; Coleman, Anthony W.; Ananchenko, Gennady S.; Udachin, Konstantin A.; Ripmeester, John A.","Inclusion of 4-methoxy-2,2,6,6-tetramethylpiperidine-N-oxyl in a calixarene nanocapsule in the solid state","Physical Chemistry Chemical Physics","2008","10","34","5299","5307","10.1039/b803296c","","","0.7107","MoKα","","0.1181","0.0716","","","0.1845","0.2467","","","","","","1.181","","","","has coordinates,has disorder","180351","2020-10-21","18:00:00",""
"7202076","13.0859","0.0029","17.6276","0.0026","14.3952","0.0027","90","","93.396","0.016","90","","3314.8","1.1","296.1","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H41 F6 P4 Rh -","- C31 H41 F6 P4 Rh -","- C124 H164 F24 P16 Rh4 -","4","1","","Bernard, Guy M.; Feindel, Kirk W.; Wasylishen, Roderick E.; Cameron, T. Stanley","Solid-state phosphorus-31 NMR spectroscopy of a multiple-spin system: an investigation of a rhodium‒triphosphine complex","Physical Chemistry Chemical Physics","2008","10","36","5552","5563","10.1039/b803596b","","","1.54178","CuKα","","","0.035","","","","0.1052","","","","","","1.019","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7202108","12.5217","0.0003","8.1036","0.0002","16.9859","0.0004","90","","90","","90","","1723.57","0.07","100","2","200","","","","","","","","","4","P b c a","-P 2ac 2ab","61","triaminoguanidinium dinitramide","triaminoguanidinium dinitramide","","- C H9 N9 O4 -","- C H9 N9 O4 -","- C8 H72 N72 O32 -","8","1","","Klapötke, Thomas M.; Stierstorfer, Jörg","Triaminoguanidinium dinitramide—calculations, synthesis and characterization of a promising energetic compound","Physical Chemistry Chemical Physics","2008","10","29","4340","4346","10.1039/b804504f","","","0.71073","MoKα","","0.0455","0.0306","","","0.0775","0.0891","","","","","","1.017","","","","has coordinates","180352","2020-10-21","18:00:00",""
"7202463","6.6966","0.0003","9.2281","0.0001","9.6691","0.0007","68.627","0.014","81.3","0.02","75.717","0.019","537.98","0.08","123.1","0.5","123.1","0.5","","","","","","","","4","P -1","-P 1","2","Dimethylethylenediammonium Dithiocyanate","","","- C6 H14 N4 S2 -","- C6 H14 N4 S2 -","- C12 H28 N8 S4 -","2","1","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.06","0.03","","","","0.054","","","","","","1.1267","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202464","7.1297","0.0009","7.7609","0.0009","16.002","0.002","90","","101.346","0.006","90","","868.13","0.19","123.1","0.5","123.1","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ethylenediammonium Dithiocyante","","","- C4 H10 N4 S2 -","- C4 H10 N4 S2 -","- C16 H40 N16 S8 -","4","1","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.054","0.029","","","","0.044","","","","","","1.1705","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7202465","9.0787","0.0003","7.8491","0.0002","10.5697","0.0004","90","","98.575","0.002","90","","744.77","0.04","123.1","0.5","123.1","0.5","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hexamethylethylenediammonium Dithiocyanate","","","- C10 H22 N4 S2 -","- C10 H22 N4 S2 -","- C20 H44 N8 S4 -","2","0.5","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.069","0.03","","","","0.055","","","","","","1.5949","","","","has coordinates","180355","2020-10-21","18:00:00",""
"7203848","15.501","0.004","15.497","0.008","10.428","0.003","89.99","0.04","90.02","0.02","90","0.03","2505","1.6","296.2","","","","","","","","","","","6","P 4 21 2","P 4ab 2ab","90","","","","- C28 H60 Cl3 Gd N8 O20 -","- C28 H52 Cl3 Gd N8 O20 -","- C56 H104 Cl6 Gd2 N16 O40 -","2","0.25","","Umebayashi, Yasuhiro; Matsumoto, Kai; Mekata, Isamu; Ishiguro, Shin-ichi","Solvation structure of lanthanide(iii) ions in solvent mixtures of N,N-dimethylformamide and N,N-dimethylacetamide studied by titration Raman spectroscopy","Physical Chemistry Chemical Physics","2002","4","22","5599","5605","10.1039/b204162f","","","0.7107","MoKα","","","0.0442","","","","0.06","","","","","","1","","","","has coordinates","274638","2022-04-22","16:09:43",""
"7203849","7.5429","0.0007","10.9459","0.001","12.1974","0.0011","76.36","0.002","78.1","0.002","74.491","0.002","931.94","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H21 I N2 O S -","- C19 H21 I N2 O S -","- C38 H42 I2 N4 O2 S2 -","2","1","","Tang, Xin-Jing; Wu, Li-Zhu; Zhang, Li-Ping; Tung, Chen-Ho","Two-photon-pumped frequency-upconverted lasing and optical power limiting properties of vinylbenzothiazole-containing compounds in solution","Physical Chemistry Chemical Physics","2002","4","23","5744","5747","10.1039/b206259c","","","0.71073","MoKα","","0.0971","0.0412","","","0.0851","0.1068","","","","","","0.659","","","","has coordinates","274639","2022-04-22","16:14:21",""
"7203851","17.123","0.004","9.373","0.003","18.019","0.004","90","","107.43","0.02","90","","2759.2","1.3","296.2","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C20 H30 Au2 S6 W2 -","- C20 H30 Au2 S6 W2 -","- C80 H120 Au8 S24 W8 -","4","1","","Lang, Jian-Ping; Yu, Hong; Ji, Shun-Jun; Sun, Zhen-Rong","Synthesis, crystal structure and third-order nonlinear optical (NLO) properties of a novel tetranuclear organometallic cluster [(?5?C5Me5)WS3Au]2","Physical Chemistry Chemical Physics","2003","5","22","5127","","10.1039/b308806e","","","0.7107","MoKα","","","0.0476","","","","0.0514","","","","","","1.552","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7203914","13.192","0.003","13.192","0.003","46.149","0.009","90","","90","","120","","6955","3","150","2","150","2","","","","","","","","7","R -3 c :H","-R 3 2""c","167","Co-DAF4","","","- C11.56 H26.43 Al7.35 Co1.65 N1.65 O37.05 P9 -","- C13.2 Al7.35 Co1.65 O37.04 P9 -","- C79.2 Al44.1 Co9.9 O222.24 P54 -","6","0.166667","","Barrett, P. A.; Jones, R. H.","Evidence for ordering of cobalt ions in the microporous solid acid catalyst CoDAF-4 by single crystal X-ray diffraction and resonant X-ray powder diffraction","Physical Chemistry Chemical Physics","2000","2","3","407","","10.1039/a907883e","","","0.71069","MoKα","","0.1128","0.0591","","0.1774","0.1453","","","","0.88","1.226","1.226","","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7203981","13.503","0.001","8.435","0.001","14.839","0.001","90","","112.24","0.01","90","","1564.4","0.3","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H25 N3 O7 S -","- C10 H25 N3 O7 S -","- C40 H100 N12 O28 S4 -","4","1","","Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew","Crystal structure and vibrational spectra of bis(betaine) sulfamate","Physical Chemistry Chemical Physics","2000","2","15","3503","","10.1039/b003284k","","","0.71073","MoKα","","0.0366","0.0327","","","0.0897","0.0954","","","","","","1.077","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7203982","13.467","0.001","8.353","0.001","14.701","0.001","90","","112","0.01","90","","1533.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H25 N3 O7 S -","- C10 H25 N3 O7 S -","- C40 H100 N12 O28 S4 -","4","1","","Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew","Crystal structure and vibrational spectra of bis(betaine) sulfamate","Physical Chemistry Chemical Physics","2000","2","15","3503","","10.1039/b003284k","","","0.71073","MoKα","","0.0307","0.0282","","","0.0763","0.0783","","","","","","1.049","","","","has coordinates","180370","2020-10-21","18:00:00",""
"7204003","15.043","0.004","15.37","0.003","21.872","0.005","90","","90","","90","","5057","2","298","","298","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C20 H28 Cl2 N6 Ni O9 -","- C20 H28 Cl2 N6 Ni O9 -","- C160 H224 Cl16 N48 Ni8 O72 -","8","1","","Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Ciattini, Samuele; Giorgi, Claudia; Paoletti, Piero; Valtancoli, Barbara; Secco, Fernando; Rosaria Tinè, Maria; Venturini, Marcella","Ni(II) and Co(II) complexes with a phenanthroline-containing macrocycle. Thermodynamic, structural and kinetic considerations","Physical Chemistry Chemical Physics","2000","2","21","4864","","10.1039/b004442n","","","1.54178","CuKα","","0.0705","0.0677","","","0.1902","0.1936","","","","","","1.053","","","","has coordinates","180371","2020-10-21","18:00:00",""
"7204010","10.437","0.002","12.707","0.003","12.841","0.003","91.22","0.03","108.34","0.03","111.03","0.03","1491.4","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H12 N2 S -","- C19 H12 N2 S -","- C76 H48 N8 S4 -","4","2","","Borowicz, Paweł; Herbich, Jerzy; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Grampp, Günter","Nature of the lowest triplet states of 4'-substituted N-phenylphenothiazine derivatives","Physical Chemistry Chemical Physics","2000","2","19","4275","","10.1039/b005058j","","","0.71073","MoKα","","0.1759","0.0471","","0.1828","0.1225","","","","1.046","1.204","1.204","","","","","has coordinates","180371","2020-10-21","18:00:00",""
"7204892","12.7989","0.0006","13.3927","0.0007","11.2746","0.0005","94.064","0.002","96.445","0.003","61.588","0.002","1688.74","0.14","296.2","","","","","","","","","","","6","P -1","-P 1","2","(Cu(Me-tri)2)(Ni(dmit)2)2","","","- C60 H42 Cu N6 Ni2 S20 -","- C60 H42 Cu N6 Ni2 S20 -","- C60 H42 Cu N6 Ni2 S20 -","1","0.5","","Sakai, Ken-ichi; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi","The d-L(?)-? type of charge-transfer salt [Cu(Me-tri)2][Ni(dmit)2]2: Interaction between copper(ii) d- and Ni(dmit)2 ?-electrons via�?-conjugated macrocyclic ligandsElectronic supplementary information (ESI) available: crystallographic data in cif format. See http://www.rsc.org/suppdata/cp/b2/b212555b/","Physical Chemistry Chemical Physics","2003","5","11","2469","","10.1039/b212555b","","","0.7107","MoKα","","","0.0613","","","","0.1658","","","","","","1.118","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7204893","9.773","0.002","17.05","0.003","27.745","0.006","78.31","0.03","89.92","0.03","77.1","0.03","4408.3","1.7","103","2","103","2","","","","","","","","4","P -1","-P 1","2","","","","- C92 H157 N5 O13 -","- C92.04 H157.09 N5.01 O13.01 -","- C184.08 H314.18 N10.02 O26.02 -","2","1","","Kuzmicz, Rafal; Dobrzycki, Lukasz; Wozniak, Krzysztof; Benevelli, Francesca; Klinowski, Jacek; Kolodziejski, Waclaw","X-ray diffraction and 13C solid-state NMR studies of the solvate of tetra(C-undecyl)calix[4]resorcinarene with dimethylacetamide","Physical Chemistry Chemical Physics","2002","4","11","2387","2391","10.1039/b107416b","","","0.71073","MoKα","","0.1687","0.1171","","","0.2888","0.3412","","","","","","1.051","","","","has coordinates,has disorder","274640","2022-04-22","16:18:17",""
"7204901","12.717","0.003","12.894","0.003","7.274","0.001","90","","118.49","0.03","90","","1048.3","0.5","298","2","298","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C5 H6 Bi Cl4 N -","- C5 H6 Bi Cl4 N -","- C20 H24 Bi4 Cl16 N4 -","4","1","","Jóźków, Jolanta; Medycki, Wojciech; Zaleski, Jacek; Jakubas, Ryszard; Bator, Grażyna; Ciunik, Zbigniew","Structure, phase transition and molecular motions in (C5H5NH)BiCl4","Physical Chemistry Chemical Physics","2001","3","15","3222","","10.1039/b102697f","","","0.71073","MoKα","","0.034","0.0268","","","0.0693","0.0718","","","","","","1.129","","","","has coordinates","212110","2020-10-21","18:00:00",""
"7204902","19.8693","0.0009","13.459","0.0005","30.405","0.002","90","","108.422","0.002","90","","7714.3","0.7","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","sodium 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy calix(4)arene monoacetonitrile perchlorate","","- C80 H91 Cl N Na O14 -","- C80 H88 Cl N Na O14 -","- C320 H352 Cl4 N4 Na4 O56 -","4","1","","Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose","Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex","Physical Chemistry Chemical Physics","2001","3","18","4010","","10.1039/b104355m","","","0.71073","MoKα","","0.1504","0.1066","","","0.3058","0.3416","","","","","","1.32","","","","has coordinates","180380","2020-10-21","18:00:00",""
"7204903","29.487","0.004","24.884","0.002","20.322","0.004","90","","115.49","0.01","90","","13460","4","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy calix(4)arene","","- C76 H80 O8 -","- C76 H80 O8 -","- C608 H640 O64 -","8","1","","Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose","Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex","Physical Chemistry Chemical Physics","2001","3","18","4010","","10.1039/b104355m","","","1.54184","CuKα","","0.2183","0.0763","","0.2902","0.1735","","","","1.061","1.082","1.082","","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7204905","6.8645","0.0003","19.7584","0.0012","13.7107","0.0007","90","","95.978","0.003","90","","1849.49","0.17","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Ru(dcbpy)(CO)2I2.(H2O)","","","- C14 H10 I2 N2 O7 Ru -","- C14 H10 I2 N2 O7 Ru -","- C56 H40 I8 N8 O28 Ru4 -","4","1","","Luukkanen, Saija; Haukka, Matti; Eskelinen, Esa; Pakkanen, Tapani A.; Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Korppi-Tommola, Jouko","Photochemical reactivity of halogen-containing ruthenium‒dcbpy (dcbpy = 4,4'-dicarboxylic acid-2,2'-bipyridine) compounds, trans(Br)-[Ru(dcbpy)(CO)2Br2] and trans(I)-[Ru(dcbpy)(CO)2I2]","Physical Chemistry Chemical Physics","2001","3","11","1992","","10.1039/b100659m","","","0.71073","MoKα","","0.0449","0.0311","","","0.0646","0.0692","","","","","","1.054","","","","has coordinates","180380","2020-10-21","18:00:00",""
"7204907","9.55","0.001","17.179","0.002","9.784","0.001","90","","112.75","0.01","90","","1480.3","0.3","160","2","160","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C6 H10 F6 Li N O6 S2 -","- C6 H10 F6 Li N O6 S2 -","- C24 H40 F24 Li4 N4 O24 S8 -","4","1","","Brouillette, Dany; Irish, Donald E.; Taylor, Nicholas J.; Perron, Gérald; Odziemkowski, Marek; Desnoyers, Jacques E.","Stable solvates in solution of lithium bis(trifluoromethylsulfone)imide in glymes and other aprotic solvents: Phase diagrams, crystallography and Raman spectroscopy","Physical Chemistry Chemical Physics","2002","4","24","6063","6071","10.1039/b203776a","","","0.71073","MoKα","","0.0413","0.0351","","","0.0894","0.0901","","","","","","2.207","","","","has coordinates","180380","2020-10-21","18:00:00",""
"7205024","10.9411","0.0007","13.449","0.001","7.714","0.001","90","","90","","90","","1135.09","0.18","173","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag5 I2 S3 Sb -","- Ag20 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0241","0.0214","","0.0565","0.0559","","","","2.31","2.25","2.25","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205025","10.9674","0.0008","13.52","0.001","7.7392","0.0005","90","","90","","90","","1147.56","0.14","298","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag11.999 I2 S3 Sb -","- Ag47.996 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0337","0.0199","","0.0434","0.0409","","","","1.22","1.09","1.09","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205026","11.0033","0.0008","13.569","0.001","7.746","0.0005","90","","90","","90","","1156.51","0.14","373","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag13.994 I2 S3 Sb -","- Ag55.976 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0435","0.0236","","0.0536","0.0503","","","","1.49","1.25","1.25","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205027","11.0243","0.0008","13.598","0.001","7.7442","0.0005","90","","90","","90","","1160.92","0.14","423","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag14.022 I2 S3 Sb -","- Ag56.088 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.056","0.0294","","0.0582","0.0542","","","","1.27","1.05","1.05","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205028","11.0359","0.0008","13.612","0.001","7.7424","0.0005","90","","90","","90","","1163.07","0.14","473","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag14.006 I2 S3 Sb -","- Ag56.024 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0612","0.0305","","0.0635","0.0581","","","","1.32","1.09","1.09","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205029","11.0602","0.0009","13.656","0.001","7.7527","0.0005","90","","90","","90","","1170.95","0.15","523","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag13.994 I2 S3 Sb -","- Ag55.976 I8 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0676","0.0329","","0.0678","0.0633","","","","1.56","1.23","1.23","","","","","has coordinates","287942","2023-12-01","17:36:50",""
"7205030","11.071","0.001","13.699","0.001","7.7633","0.0006","90","","90","","90","","1177.39","0.16","573","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Ag5 I2 S3 Sb -","- Ag13.988 I3 S3 Sb -","- Ag55.952 I12 S12 Sb4 -","4","0.5","","Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno","Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3","Physical Chemistry Chemical Physics","2002","4","23","5888","5894","10.1039/b203556a","","x-ray","0.71073","MoKα","","0.0686","0.033","","0.0706","0.0648","","","","1.52","1.21","1.21","","","","","has coordinates","287941","2023-12-01","17:26:20",""
"7207891","12.755","0.0004","13.8809","0.0005","16.4661","0.0006","104.344","0.0011","104.593","0.001","99.8816","0.001","2646.82","0.16","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","","","- C119 H104 N22 O12 Yb2 -","- C119 H104 N22 O12 Yb2 -","- C119 H104 N22 O12 Yb2 -","1","0.5","","Sanguineti, Alessandro; Monguzzi, Angelo; Vaccaro, Gianfranco; Meinardi, Franco; Ronchi, Elisabetta; Moret, Massimo; Cosentino, Ugo; Moro, Giorgio; Simonutti, Roberto; Mauri, Michele; Tubino, Riccardo; Beverina, Luca","NIR emitting ytterbium chelates for colourless luminescent solar concentrators","Physical Chemistry Chemical Physics","2012","14","18","6452","6455","10.1039/c2cp40791d","","","0.71075","MoKα","","0.0317","0.0299","","","0.0657","0.0668","","","","","","1.094","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7207892","10.102","0.0003","12.5751","0.0004","16.8441","0.0006","71.39","0.003","75.122","0.004","79.674","0.005","1948.81","0.12","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H32 N11 O6 Yb -","- C42 H32 N11 O6 Yb -","- C84 H64 N22 O12 Yb2 -","2","1","","Sanguineti, Alessandro; Monguzzi, Angelo; Vaccaro, Gianfranco; Meinardi, Franco; Ronchi, Elisabetta; Moret, Massimo; Cosentino, Ugo; Moro, Giorgio; Simonutti, Roberto; Mauri, Michele; Tubino, Riccardo; Beverina, Luca","NIR emitting ytterbium chelates for colourless luminescent solar concentrators","Physical Chemistry Chemical Physics","2012","14","18","6452","6455","10.1039/c2cp40791d","","","0.71075","MoKα","","0.0297","0.0284","","","0.0627","0.0634","","","","","","1.122","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7208023","7.5369","0.0007","10.941","0.0009","16.6813","0.0016","90","","102.521","0.004","90","","1342.8","0.2","100","1","100","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C19 H18 O -","- C19 H18 O -","- C76 H72 O4 -","4","1","","Brogaard, Rasmus Y.; Schalk, Oliver; Boguslavskiy, Andrey E.; Enright, Gary D.; Hopf, Henning; Raev, Vitaly; Tarcoveanu, Eliza; Sølling, Theis I.; Stolow, Albert","The Paternò‒Büchi reaction: importance of triplet states in the excited-state reaction pathway","Physical Chemistry Chemical Physics","2012","14","24","8572","","10.1039/c2cp40819h","","","0.71073","MoKα","","0.0762","0.0598","","","0.1669","0.1772","","","","","","1.057","","","","has coordinates,has disorder","180411","2020-10-21","18:00:00",""
"7213049","18.856","0.003","13.736","0.004","12.722","0.002","90","","90.156","0.01","90","","3295.1","1.2","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C26 H25 Cu3 Mo N6 O S4 -","- C26 H25 Cu3 Mo N6 O S4 -","- C104 H100 Cu12 Mo4 N24 O4 S16 -","4","1","","Hou, Hongwei; Ghee Ang, How; Gek Ang, Siau; Fan, Yaoting; Low, Michael K. M.; Ji, Wei; Wang Lee, Yiew","Synthesis, crystal structure and large third-order nonlinear optical properties of two novel nest-shaped clusters [MOS3Cu3(SCN)(Py)5] (M=Mo, W)","Physical Chemistry Chemical Physics","1999","1","13","3145","","10.1039/a901789e","","","0.71073","MoKα","","0.0554","0.0321","","","0.0713","0.0869","","","","","","0.839","","","","has coordinates","180461","2020-10-21","18:00:00",""
"7213065","12.812","0.002","9.449","0.001","8.199","0.001","111.55","0.01","74.84","0.01","111.21","0.01","851.1","0.2","298","","298","","","","","","","","","4","P -1","-P 1","2","","2,4-Cyclohexadiene-1-one-2,4-dinitro-6-[2-(1,3,3-trimethyl-2- indolinidene)ethylidene]","","- C19 H17 N3 O5 -","- C19 H17 N3 O5 -","- C38 H34 N6 O10 -","2","1","","Hobley, Jonathan; Malatesta, Vincenzo; Millini, Roberto; Montanari, Luciano; O Neil Parker, Jr, Wallace","Proton exchange and isomerisation reactions of photochromic and reverse photochromic spiro-pyrans and their merocyanine forms","Physical Chemistry Chemical Physics","1999","1","14","3259","","10.1039/a902379h","","","0.71069","MoKα","","","0.0518","","0.1088","","","","","1.887","","","1.231","","","","has coordinates","282086","2023-03-28","13:50:54",""
"7217109","10.468","0.007","13.484","0.003","5.7549","0.0011","90","","90","","90","","812.3","0.6","100","","100","","","","","","","","","3","P c c n","-P 2ab 2ac","56","N-aminopyrazole","1-aminopyrazole","","- C3 H5 N3 -","- C3 H5 N3 -","- C24 H40 N24 -","8","1","","Antonio Jime´nez, Jose´; María Claramunt, Rosa; Mó, Otilia; Yáñez, Manuel; Wehrmann, Frank; Buntkowsky, Gerd; Limbach, Hans-Heinrich; Goddard, Richard; Elguero, Jose´","The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study","Physical Chemistry Chemical Physics","1999","1","22","5113","","10.1039/a906187h","","","0.71069","MoKα","","0.0662","0.0575","","","0.1327","0.1438","","","","","","1.144","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217110","21.791","0.002","21.791","0.002","26.958","0.003","90","","90","","90","","12801","2","293","2","293","2","","","","","","","","6","P 4 c c","P 4 -2c","103","","sodium p-tert-butyl[25,26,27-28-tetrakis(2-pyridylmethyl)oxy] calix(4)arene monoacetonitrile perchlorate","","- C70 H79 Cl N5 Na O8 -","- C70 H40 Cl N5 Na O8 -","- C560 H320 Cl8 N40 Na8 O64 -","8","1","","Danil de Namor, Angela F.; Castellano, Eduardo E.; Pulcha Salazar, Lupe E.; Piro, Oscar E.; Jafou, Olga","Thermodynamics of cation (alkali-metal) complexation by 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]- calix(4)arene and the crystal structure‒superstructure of its 1:1 complex with sodium and acetonitrile","Physical Chemistry Chemical Physics","1999","1","2","285","","10.1039/a806902f","","","1.54184","CuKα","","0.137","0.1029","","0.3382","0.294","","","","1.067","1.214","1.214","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217111","8.0254","0.0011","7.4851","0.0014","17.7967","0.0033","90","","90.98","0.02","90","","1068.9","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), dihydrate","","- C8 H16 N2 O4 -","- C8 H16 N2 O4 -","- C32 H64 N8 O16 -","4","1","","Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo","Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements","Physical Chemistry Chemical Physics","1999","1","7","1469","","10.1039/a808403c","","","0.71073","MoKa","","0.0706","0.0359","","0.097","0.0879","","","","0.877","1.084","1.084","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217112","21.6397","0.0033","8.3029","0.001","7.1004","0.0007","90","","90","","90","","1275.7","0.3","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), tetrahydrate.","","- C4 H10 N O3 -","- C4 H10 N O3 -","- C32 H80 N8 O24 -","8","1","","Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo","Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements","Physical Chemistry Chemical Physics","1999","1","7","1469","","10.1039/a808403c","","","0.71073","MoKa","","0.046","0.0372","","0.1052","0.0971","","","","1.072","1.103","1.103","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217113","12.8581","0.0002","12.8581","0.0002","13.2833","0.0003","90","","90","","90","","2196.14","0.07","293","2","293","2","","","","","","","","4","P 4/n :2","-P 4a","85","","","","- C50 H61 F O4 -","- C50 H61 F O4 -","- C100 H122 F2 O8 -","2","0.25","","Brouwer, Eric B.; Gougeon, Regis D. M.; Hirschinger, Je´rôme; Udachin, Kostantin A.; Harris, Robin K.; Ripmeester, John A.","Intermolecular distance measurements in supramolecular solids: 13C‒19F REDOR NMR spectroscopy of p-tert-butylcalix[4]arene‒fluorobenzene","Physical Chemistry Chemical Physics","1999","1","17","4043","","10.1039/a904189c","","","0.71073","MoKα","","0.0625","0.0477","","","0.1308","0.1464","","","","","","1.021","","","","has coordinates,has disorder","180502","2020-10-21","18:00:00",""
"7221277","9.7405","","9.7405","","7.004","","90","","90","","120","","575.492","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Ca10 (V O4)6 (O H)2","","- Ca10 H2 O26 V6 -","- Ca10 O26 V6 -","- Ca10 O26 V6 -","1","0.0833333","","Bauer Boechat, C.; Eon, J.G.; da Silva San Gil, R.A.; Malta Rossi, A.; de Castro Perez, C.A.","Structure of vanadate in calcium phosphate and vanadate apatite solid solutions","Physical Chemistry Chemical Physics","2000","2","","4225","4230","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7221305","13.89","","7.286","","5.172","","90","","90","","90","","523.42","","","","","","","","","","","","","5","P c a 21","P 2c -2ac","29","","Cl (C O) S N S O","","- C Cl N O2 S2 -","- C Cl N O2 S2 -","- C4 Cl4 N4 O8 S8 -","4","1","","Romano, R.M.; Della Vedova, C.O.; Boese, R.; Hildebrandt, P.","Structural and spectroscopic characterization of Cl C (O) S N S O. A theoretical and experimental study","Physical Chemistry Chemical Physics","1999","1","","2551","2557","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7221623","17.323748","0.00007","17.323748","0.00007","7.000171","0.000036","90","","90","","120","","1819.38","0.014","300","","300","","","","","","","","","4","R -3 :H","-R 3","148","","","Ca2Al3O6F","- Al6 Ca4 F2 O12 -","- Al6 Ca4 F2.0001 O12 -","- Al36 Ca24 F12.0006 O72 -","6","0.333333","","Zhiguo, Xia; Molokeev, Maxim; Oreshonkov, Alexander; Atuchin, Victor; Ru-Shi, Liu; Cheng, Dong","Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy","Physical Chemistry Chemical Physics","2014","16","13","5952","","10.1039/C3CP53816H","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.445","3.885","","","1.971","","","","has coordinates,has Fobs","176429","2020-10-21","18:00:00",""
"7222335","24.76","","24.76","","24.76","","90","","90","","90","","15179.3","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na54 (Al54 Si138 O384) (C F Cl3)12.87","","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","- C12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99 -","1","0.00520833","","Mellot-Draznieks, C.; Rodriguez-Carvajal, J.; Cox, D.E.; Cheetham, A.K.","Adsorption of chlorofluorocarbons in nanoporous solids: a combined powder neutron diffraction and computational study of C F Cl3 in NaY zeolite","Physical Chemistry Chemical Physics","2003","5","","1882","1887","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7222416","11.5439","","3.5714","","4.3362","","90","","90","","90","","178.772","","","","","","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","(V0.94 Mo0.06)2 O5","","- Mo0.12 O5 V1.88 -","- Mo0.12 O5 V1.88 -","- Mo0.24 O10 V3.76 -","2","0.25","","Haas, F.; Fuess, H.; Adams, A.H.; Schimanke, G.; Martin, M.; Buhrmester, T.","X-ray absorption and X-ray diffraction studies on molybdenum doped vanadium pentoxide","Physical Chemistry Chemical Physics","2003","5","","4317","4324","","","","","","","","","","","","","","","","","","","","","","has coordinates","159898","2020-10-21","18:00:00",""
"7222419","7.5438","","7.5438","","7.5438","","90","","90","","90","","429.309","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Na3 (P O4)","","- Na3 O4 P -","- Na3 O4.002 P -","- Na12 O16.008 P4 -","4","0.0208333","","Harrison, R.J.; Putnis, A.; Kockelmann, W.","Phase transition behaviour and equilibrium phase relations in the fast-ion conductor system (Na3 P O4) - (Na2 S O4)","Physical Chemistry Chemical Physics","2002","4","","3252","3259","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7223849","8.1634","0.0003","8.9539","0.0003","14.4292","0.0005","90","","90","","90","","1054.69","0.06","173","","173","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H20 Cl N -","- C10 H20 Cl N -","- C40 H80 Cl4 N4 -","4","1","","Clough, Matthew T.; Geyer, Karolin; Hunt, Patricia A.; McIntosh, Alastair J. S.; Rowe, Rebecca; Welton, Tom; White, Andrew J. P.","Azoniaspiro salts: towards bridging the gap between room-temperature ionic liquids and molten salts","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C5CP07209C","","","0.71073","MoKα","","0.0467","0.0422","","","0.1053","0.1094","","","","","","1.076","","","","has coordinates","174381","2020-10-21","18:00:00",""
"7223850","12.5408","0.0003","11.0072","0.0003","14.1345","0.0004","90","","90","","90","","1951.11","0.09","173","","173","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H18 Cl N O -","- C8 H18 Cl N O -","- C64 H144 Cl8 N8 O8 -","8","1","","Clough, Matthew T.; Geyer, Karolin; Hunt, Patricia A.; McIntosh, Alastair J. S.; Rowe, Rebecca; Welton, Tom; White, Andrew J. P.","Azoniaspiro salts: towards bridging the gap between room-temperature ionic liquids and molten salts","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C5CP07209C","","","0.71073","MoKα","","0.0467","0.0379","","","0.0903","0.0949","","","","","","1.068","","","","has coordinates","174381","2020-10-21","18:00:00",""
"7225871","9.1242","0.0001","13.8132","0.0002","9.0359","0.0001","90","","90","","90","","1138.83","0.02","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","DimimFeCl4 (dimim=1,3-dimethylimidazolium)","","","- C5 H9 Cl4 Fe N2 -","- C5 H9 Cl4 Fe N2 -","- C20 H36 Cl16 Fe4 N8 -","4","1","","de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus","Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C6CP02433E","powder diffraction","","0.61969","Synchrotron","","","","","","","","","0.223","6.094","","","","","","","has coordinates","184342","2020-10-21","18:00:00",""
"7225872","14.1391","0.0003","13.7039","0.0003","13.2935","0.0003","90","","115.539","0.002","90","","2324.09","0.1","220","","220","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","DimimFeCl4 (dimim=1,3-dimethylimidazolium)","","","- C5 H9 Cl4 Fe N2 -","- C5 H9 Cl4 Fe N2 -","- C40 H72 Cl32 Fe8 N16 -","8","2","","de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus","Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C6CP02433E","powder diffraction","","0.61969","Synchrotron","","","","","","","","","0.025","8.593","","","","","","","has coordinates","184343","2020-10-21","18:00:00",""
"7225873","6.5434","0.0002","14.0286","0.0002","6.5314","0.0002","90","","89.921","0.001","90","","599.55","0.03","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","DimimFeCl4 (dimim=1,3-dimethylimidazolium)","","","- C5 H9 Cl4 Fe N2 -","- C5 H9 Cl4 Fe N2 -","- C10 H18 Cl8 Fe2 N4 -","2","1","","de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus","Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C6CP02433E","powder diffraction","","0.61969","Synchrotron","","","","","","","","","0.071","6.094","","","","","","","has coordinates","184344","2020-10-21","18:00:00",""
"7226004","11.4105","0.0003","17.6824","0.0004","22.7971","0.0006","79.762","0.002","89.224","0.002","74.592","0.002","4361","0.2","173","2","173","2","","","","","","","/","7","P -1","-P 1","2","ZnP","ZnP","","- C84 H122 N4 O17 S Si2 Zn -","- C84 H122 N4 O17 S Si2 Zn -","- C168 H244 N8 O34 S2 Si4 Zn2 -","2","1","","Alam, Md. M.; Bolze, F.; Daniel, C.; Flamigni, L.; Gourlaouen, C.; Heitz, V.; Jenni, S.; Schmitt, J.; Sour, A.; Ventura, B.","π-Extended diketopyrrolopyrrole‒porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies","Phys. Chem. Chem. Phys.","2016","","","","","10.1039/C6CP01844K","","","1.54178","CuKα","","0.074","0.0471","","","0.1076","0.1187","","","","","","1.037","","","","has coordinates","184608","2020-10-21","18:00:00",""
"7226121","4.697","0.0005","17.069","0.002","4.6127","0.0004","90","","90","","90","","369.81","0.07","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Bi2 Ca -","- Bi2 Ca -","- Bi8 Ca4 -","4","0.25","","Winiarski, M.J.; Wiendlocha, B.; Golab, S.; Kushwaha, S.K.; Wisniewski, P.; Kaczorowski, D.; Thompson, J.D.; Cava, R.J.; Klimczuk, T.","Superconductivity in CaBi2","Physical Chemistry Chemical Physics","2016","18","","21737","21745","10.1039/C6CP02856J","","","","","","0.1057","","","","","","","","","","","","","","","has coordinates,has Fobs","184841","2020-10-21","18:00:00",""
"7228030","8.1532","0.0005","10.2921","0.0007","12.9838","0.0011","66.763","0.007","88.564","0.006","73.285","0.006","953.98","0.14","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C25 H22 N2 -","- C25 H22 N2 -","- C50 H44 N4 -","2","1","","Fu, Hongyu; Xu, Ning; Pan, Yi-Ming; Lu, Xiao-Lin; Xia, Min","Emission behaviours of novel V- and X-shaped fluorophores in response to pH and force stimuli","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01281K","","","1.54184","CuKα","","0.0535","0.0456","","","0.1172","0.1268","","","","","","1.056","","","","has coordinates","195260","2020-10-21","18:00:00",""
"7228034","19.3336","0.0015","23.1519","0.0018","14.0857","0.0012","90","","130.241","0.001","90","","4812.7","0.7","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H29 I N2 O2 -","- C26 H29 I N2 O2 -","- C208 H232 I8 N16 O16 -","8","1","","Thapaliya, Ek Raj; Garcia-Amorós, Jaume; Nonell, Santi; Captain, Burjor; Raymo, Francisco M.","Structural Implications on the Excitation Dynamics of Fluorescent 3H-Indolium Cations","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01841J","","","0.71073","MoKα","","0.0757","0.039","","","0.0765","0.0895","","","","","","1.01","","","","has coordinates","195282","2020-10-21","18:00:00",""
"7228035","8.4113","0.0006","15.752","0.0012","21.6939","0.0016","90","","95.3864","0.0014","90","","2861.6","0.4","100","","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C27 H31 Cl2 F6 N2 O2 P -","- C27 H31 Cl2 F6 N2 O2 P -","- C108 H124 Cl8 F24 N8 O8 P4 -","4","1","","Thapaliya, Ek Raj; Garcia-Amorós, Jaume; Nonell, Santi; Captain, Burjor; Raymo, Francisco M.","Structural Implications on the Excitation Dynamics of Fluorescent 3H-Indolium Cations","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01841J","","","0.71073","MoKα","","0.097","0.0802","","","0.2262","0.2411","","","","","","1.034","","","","has coordinates","195282","2020-10-21","18:00:00",""
"7228097","8.5676","0.0002","8.5676","0.0002","23.7293","0.0009","90","","90","","120","","1508.46","0.08","298","2","298","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C10 H22 Cr K N2 O12 -","- C9.9996 H21.9984 Cr K N1.9998 O12 -","- C29.9988 H65.9952 Cr3 K3 N5.9994 O36 -","3","0.166667","","Ptak, Maciej; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław Jacek; Ciupa, Aneta; Trzebiatowska, Monika; Maczka, Miroslaw","Effect of K+ cations on phase transitions, structural, dielectric and luminescent properties of [cat][K0.5Cr0.5(HCOO)3], where cat is protonated dimethylamine or ethylamine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01336A","","x-ray","0.71073","MoKα","","0.0358","0.0304","","","0.0725","0.0751","","","","","","1.125","","","","has coordinates","195650","2020-10-21","18:00:00",""
"7228098","8.559","0.008","8.602","0.007","9.156","0.007","63.07","0.1","63.19","0.1","61.08","0.1","502.3","0.9","79.9","0.4","79.9","0.4","","","","","","","","6","P -1","-P 1","2","","","","- C5 H11 Cr0.5 K0.5 N O6 -","- C5 H11 Cr0.5 K0.5 N O6 -","- C10 H22 Cr K N2 O12 -","2","1","","Ptak, Maciej; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław Jacek; Ciupa, Aneta; Trzebiatowska, Monika; Maczka, Miroslaw","Effect of K+ cations on phase transitions, structural, dielectric and luminescent properties of [cat][K0.5Cr0.5(HCOO)3], where cat is protonated dimethylamine or ethylamine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01336A","","x-ray","0.71073","MoKα","","0.1912","0.1259","","","0.3297","0.4003","","","","","","1.164","","","","has coordinates,has disorder","195650","2020-10-21","18:00:00",""
"7228099","8.0147","0.0002","9.8547","0.0003","12.3886","0.0003","90","","90.052","0.003","90","","978.48","0.05","297","2","297","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław Jacek; Ciupa, Aneta; Trzebiatowska, Monika; Maczka, Miroslaw","Effect of K+ cations on phase transitions, structural, dielectric and luminescent properties of [cat][K0.5Cr0.5(HCOO)3], where cat is protonated dimethylamine or ethylamine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01336A","","x-ray","0.71073","MoKα","","0.0619","0.0368","","","0.0825","0.0918","","","","","","1.055","","","","has coordinates","195650","2020-10-21","18:00:00",""
"7228159","9.969","0.001","12.775","0.001","20.278","0.001","90","","90","","90","","2582.5","0.4","293","2","293","2","","","","","","","","4","P c a b","-P 2bc 2ac","61","DTBT","'4,7-dithien-2-yl-2,1,3-benzothiadiazole'","","- C14 H8 N2 S3 -","- C13.992 H7.59 N2 S2.992 -","- C111.936 H60.72 N16 S23.936 -","8","1","","Iagatti, Alessandro; Patrizi, Barbara; Basagni, Andrea; Marcelli, Agnese; Alessi, Andrea; Zanardi, Stefano; Fusco, Roberto; Salvalaggio, Mario; Bussotti, Laura; FOGGI, Paolo","Photophysical properties and excited state dynamics of 4,7-dithien-2-yl-2,1,3-benzothiadiazole","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C6CP08721C","","","0.71073","MoKα","","0.0961","0.0511","","0.1767","0.1483","","","","0.997","1.091","1.091","","","","","has coordinates","195866","2020-10-21","18:00:00",""
"7228165","10.2378","0.0004","10.7582","0.0005","11.6502","0.0006","90.007","0.002","102.099","0.002","110.257","0.002","1173.35","0.1","293","2","120","","","","","","","","","3","P -1","-P 1","2","","","","- C23 H28 B10 -","- C23 H28 B10 -","- C46 H56 B20 -","2","1","","Wang, Zhaojin; Wang, Tianyu; Zhang, Chi; Humphrey, Mark G.","Efficient crystallization-induced emission in fluorenyl-tethered carboranes","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02118F","","","0.71073","MoKα","","0.0931","0.0668","","","0.1359","0.1491","","","","","","0.939","","","","has coordinates","195909","2020-10-21","18:00:00",""
"7228166","29.1255","0.0009","29.1255","0.0009","14.6448","0.0005","90","","90","","90","","12423.1","0.7","293","2","293","2","","","","","","","","3","I 41/a :2","-I 4ad","88","pFl-Cb-H","","","- C27 H28 B10 -","- C27 H28 B10 -","- C432 H448 B160 -","16","1","","Wang, Zhaojin; Wang, Tianyu; Zhang, Chi; Humphrey, Mark G.","Efficient crystallization-induced emission in fluorenyl-tethered carboranes","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02118F","","","0.71073","MoKα","","0.0952","0.089","","","0.3055","0.3329","","","","","","0.826","","","","has coordinates","195909","2020-10-21","18:00:00",""
"7228167","10.7377","0.0004","15.4048","0.0006","18.3711","0.0007","90.481","0.002","97.83","0.002","91.483","0.002","3009.2","0.2","120","","120","","","","","","","","","3","P -1","-P 1","2","","","","- C32 H36 B10 -","- C32 H36 B10 -","- C128 H144 B40 -","4","2","","Wang, Zhaojin; Wang, Tianyu; Zhang, Chi; Humphrey, Mark G.","Efficient crystallization-induced emission in fluorenyl-tethered carboranes","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02118F","","","0.71073","MoKα","","0.0739","0.0489","","","0.1033","0.1145","","","","","","0.994","","","","has coordinates","195909","2020-10-21","18:00:00",""
"7228295","9.0583","0.0013","15.893","0.002","16.379","0.002","70.496","0.002","89.297","0.002","86.103","0.002","2217.4","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H26 Cl4 Fe Ga -","- C18 H26 Cl4 Fe Ga -","- C72 H104 Cl16 Fe4 Ga4 -","4","2","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.043","0.0374","","","0.1031","0.1064","","","","","","1.044","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228296","12.203","0.002","11.584","0.002","28.223","0.005","90","","90","","90","","3989.6","1.2","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","octamethylferrocenium tricyanomethanide","","- C22 H26 Fe N3 -","- C22 H26 Fe N3 -","- C176 H208 Fe8 N24 -","8","1","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.0405","0.0379","","","0.0912","0.0927","","","","","","1.268","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228297","8.9842","0.0004","14.8711","0.0007","19.182","0.0008","90","","102.447","0.001","90","","2502.57","0.19","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C21 H26 F6 Fe N O4 S2 -","- C21 H26 F6 Fe N O4 S2 -","- C84 H104 F24 Fe4 N4 O16 S8 -","4","1","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","","","0.0484","0.043","","","0.1202","0.1261","","","","","","1.039","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228298","8.917","0.002","14.441","0.004","19.074","0.005","90","","102.995","0.003","90","","2393.3","1.1","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C21 H26 F6 Fe N O4 S2 -","- C21 H26 F6 Fe N O4 S2 -","- C84 H104 F24 Fe4 N4 O16 S8 -","4","1","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","","","0.0271","0.026","","","0.0723","0.0734","","","","","","1.047","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228299","9.064","0.005","15.866","0.009","16.381","0.01","70.651","0.007","89.289","0.008","86.092","0.007","2217","2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H26 Cl4 Fe2 -","- C18 H26 Cl4 Fe2 -","- C72 H104 Cl16 Fe8 -","4","2","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.1067","0.0988","","","0.2648","0.2694","","","","","","1.159","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228300","19.357","0.002","19.357","0.002","23.627","0.003","90","","90","","90","","8852.9","1.7","100","2","100","2","","","","","","","","5","I 41/a c d","-I 4bd 2c","142","","Octamethylferrocenium tetracyanoborate","","- C22 H26 B Fe N4 -","- C22 H26 B Fe N4 -","- C352 H416 B16 Fe16 N64 -","16","","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.0366","0.032","","","0.0866","0.0924","","","","","","1.069","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228301","16.36","0.015","7.436","0.007","16.53","0.015","90","","114.611","0.011","90","","1828","3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H26 Fe N3 -","- C20 H26 Fe N3 -","- C80 H104 Fe4 N12 -","4","1","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.0968","0.0528","","","0.1233","0.1445","","","","","","1.051","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228302","19.713","0.004","12.146","0.003","17.155","0.004","90","","90","","90","","4107.5","1.6","100","2","100","2","","","","","","","","7","P c a 21","P 2c -2ac","29","","","","- C18 H26 F2 Fe N O4 S2 -","- C18 H26 F2 Fe N O4 S2 -","- C144 H208 F16 Fe8 N8 O32 S16 -","8","2","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.0988","0.0883","","","0.2039","0.2107","","","","","","1.077","","","","has coordinates,has disorder","196937","2020-10-21","18:00:00",""
"7228303","7.3025","0.0018","13.588","0.003","9.39","0.002","90","","100.099","0.003","90","","917.3","0.4","100","2","100","2","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C20 H26 Fe N3 -","- C20 H26 Fe N3 -","- C40 H52 Fe2 N6 -","2","1","","Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi","Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02746J","","","0.71073","MoKα","","0.0192","0.019","","","0.0496","0.0497","","","","","","1.073","","","","has coordinates","196937","2020-10-21","18:00:00",""
"7228342","7.0548","0.0003","10.8999","0.0004","13.8588","0.0005","73.194","0.002","85.062","0.001","86.312","0.002","1015.52","0.07","80","2","80","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H17 Br2 N4 O Si -","- C19 H17 Br2 N4 O Si -","- C38 H34 Br4 N8 O2 Si2 -","2","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; de Oliveira, Jr, Marcos; Daniliuc, Constantin Gabriel; Eckert, Helmut; Neugebauer, Johannes; Poettgen, Rainer; Studer, Armido","Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02950K","","","0.71073","MoKα","","0.0284","0.0213","","","0.0462","0.0485","","","","","","1.042","","","","has coordinates","197066","2020-10-21","18:00:00",""
"7228343","7.1372","0.0001","10.9703","0.0003","13.9865","0.0004","72.911","0.001","86.154","0.001","86.504","0.002","1043.42","0.04","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H17 Br2 N4 O Si -","- C19 H17 Br2 N4 O Si -","- C38 H34 Br4 N8 O2 Si2 -","2","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; de Oliveira, Jr, Marcos; Daniliuc, Constantin Gabriel; Eckert, Helmut; Neugebauer, Johannes; Poettgen, Rainer; Studer, Armido","Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02950K","","","0.71073","MoKα","","0.0758","0.0551","","","0.1075","0.1217","","","","","","1.079","","","","has coordinates","197066","2020-10-21","18:00:00",""
"7228344","7.1059","0.0005","10.9332","0.0008","13.9604","0.0011","72.976","0.003","85.718","0.003","86.366","0.004","1033.19","0.13","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H17 Br2 N4 O Si -","- C19 H17 Br2 N4 O Si -","- C38 H34 Br4 N8 O2 Si2 -","2","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; de Oliveira, Jr, Marcos; Daniliuc, Constantin Gabriel; Eckert, Helmut; Neugebauer, Johannes; Poettgen, Rainer; Studer, Armido","Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02950K","","","0.71073","MoKα","","0.0735","0.0623","","","0.1571","0.1699","","","","","","1.084","","","","has coordinates","197066","2020-10-21","18:00:00",""
"7228345","7.0581","0.0002","10.8956","0.0003","13.8636","0.0004","73.168","0.001","85.182","0.001","86.352","0.001","1016","0.05","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H17 Br2 N4 O Si -","- C19 H17 Br2 N4 O Si -","- C38 H34 Br4 N8 O2 Si2 -","2","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; de Oliveira, Jr, Marcos; Daniliuc, Constantin Gabriel; Eckert, Helmut; Neugebauer, Johannes; Poettgen, Rainer; Studer, Armido","Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02950K","","","1.54178","CuKα","","0.0372","0.0359","","","0.0861","0.0869","","","","","","1.091","","","","has coordinates","197066","2020-10-21","18:00:00",""
"7228381","5.9834","0.0008","6.4373","0.0008","18.61","0.002","89.153","0.002","87.364","0.002","78.992","0.002","702.85","0.15","171","2","171","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H34 N4 O2 -","- C32 H34 N4 O2 -","- C32 H34 N4 O2 -","1","0.5","","Jaumann, Eva; Steinwand, Sabrina; Klenik, Szabina; Plackmeyer, Joern; Bats, Jan; Wachtveitl, Josef; Prisner, Thomas F. F","A Combined Optical and EPR Spectroscopy Study: Azobenzene-Based Biradicals as Reversible Molecular Photoswitches","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02088K","","","0.71073","MoKα","","0.1571","0.0591","","","0.1","0.1179","","","","","","0.939","","","","has coordinates","197201","2020-10-21","18:00:00",""
"7228399","37.196","0.003","37.196","0.003","5.4457","0.0009","90","","90","","120","","6524.9","1.3","250","2","250","2","","","","","","","","4","R -3","-R 3","148","","","","- C26 H32 N6 S2 -","- C26 H32 N6 S2 -","- C234 H288 N54 S18 -","9","","","Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui","Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03121A","","","1.54178","CuKα","","0.0629","0.04","","","0.1075","0.1155","","","","","","1.013","","","","has coordinates,has disorder","197595","2020-10-21","18:00:00",""
"7228400","20.6046","0.0008","5.8783","0.0002","20.9113","0.0008","90","","97.134","0.002","90","","2513.17","0.16","100","2","100.03","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H32 N6 S2 -","- C26 H32 N6 S2 -","- C104 H128 N24 S8 -","4","1","","Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui","Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03121A","","","0.71073","MoKα","","0.0607","0.0498","","","0.1215","0.127","","","","","","1.115","","","","has coordinates","197595","2020-10-21","18:00:00",""
"7228401","9.6442","0.0003","13.9072","0.0004","19.3218","0.0006","80.5235","0.0016","89.0924","0.0016","79.1833","0.0015","2510.43","0.13","100","2","100.07","","","","","","","","","4","P -1","-P 1","2","","","","- C26 H32 N6 S2 -","- C26 H32 N6 S2 -","- C104 H128 N24 S8 -","4","2","","Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui","Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03121A","","","0.71073","MoKα","","0.057","0.0499","","","0.1226","0.1292","","","","","","1.026","","","","has coordinates,has disorder","197595","2020-10-21","18:00:00",""
"7228402","13.9212","0.0002","13.9212","0.0002","22.6133","0.0005","90","","90","","120","","3795.32","0.11","295","","295","","","","","","","","","5","R 3 :H","R 3","146","","","","- C8 H18 Mg2 N2 O13 -","- C8 H18 Mg2 N2 O13 -","- C72 H162 Mg18 N18 O117 -","9","1","","Trzebiatowska, Monika; Zarychta, Bartosz; Pikul, Adam; maczka, miroslaw; Peksa, Paula; Poprawski, Ryszard","Polar metal-formate frameworks templated with 1,2-diaminoethane-water assemblies showing ferromagnetic and ferroelectric properties","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02301D","","","0.71073","MoKα","","0.0318","0.0311","","","0.0848","0.0851","","","","","","1.14","","","","has coordinates","197596","2020-10-21","18:00:00",""
"7228403","8.0241","0.0004","8.0241","0.0004","7.3421","0.0004","90","","90","","120","","409.4","0.04","295","","295","","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C8 H18 N2 Ni2 O13 -","- C8 H18.0016 N2.0004 Ni2 O13.0002 -","- C8 H18.0016 N2.0004 Ni2 O13.0002 -","1","0.0833333","","Trzebiatowska, Monika; Zarychta, Bartosz; Pikul, Adam; maczka, miroslaw; Peksa, Paula; Poprawski, Ryszard","Polar metal-formate frameworks templated with 1,2-diaminoethane-water assemblies showing ferromagnetic and ferroelectric properties","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02301D","","","0.71073","MoKα","","0.0247","0.0222","","","0.0451","0.0455","","","","","","1.183","","","","has coordinates","197596","2020-10-21","18:00:00",""
"7228404","13.958","0.0002","13.958","0.0002","22.4646","0.0004","90","","90","","120","","3790.32","0.1","295","","295","","","","","","","","","5","R 3 :H","R 3","146","","","","- C8 H18 N2 O13 Zn2 -","- C8 H18 N2 O13 Zn2 -","- C72 H162 N18 O117 Zn18 -","9","1","","Trzebiatowska, Monika; Zarychta, Bartosz; Pikul, Adam; maczka, miroslaw; Peksa, Paula; Poprawski, Ryszard","Polar metal-formate frameworks templated with 1,2-diaminoethane-water assemblies showing ferromagnetic and ferroelectric properties","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02301D","","","0.71073","MoKα","","0.0518","0.0511","","","0.1124","0.1127","","","","","","1.259","","","","has coordinates,has disorder","197596","2020-10-21","18:00:00",""
"7228405","10.9975","0.0002","10.9975","0.0002","10.9975","0.0002","78.85","","78.85","","78.85","","1263.43","0.04","295","","295","","","","","","","","","5","R 3 :R","P 3*","146","","","","- C8 H18 Co2 N2 O13 -","- C8 H18 Co2 N2 O13 -","- C24 H54 Co6 N6 O39 -","3","1","","Trzebiatowska, Monika; Zarychta, Bartosz; Pikul, Adam; maczka, miroslaw; Peksa, Paula; Poprawski, Ryszard","Polar metal-formate frameworks templated with 1,2-diaminoethane-water assemblies showing ferromagnetic and ferroelectric properties","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02301D","","","0.71073","MoKα","","0.072","0.0621","","","0.1174","0.1204","","","","","","1.142","","","","has coordinates,has disorder","197596","2020-10-21","18:00:00",""
"7228419","4.8937","0.0002","7.3246","0.0003","28.2872","0.0013","91.643","0.002","94.767","0.002","90.71","0.002","1009.9","0.07","298","2","298","2","","","","","","","","4","P -1","-P 1","2","Lead(II) nonanoate - polymorph A","catena-poly[[(nonanoato-O,O')lead(II)]-[mu]-nonanoato-O,O':O:O']","","- C18 H34 O4 Pb -","- C18 H34 O4 Pb -","- C36 H68 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","","","1.54178","CuKα","","0.066","0.0645","","","0.1762","0.1795","","","","","","1.073","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228420","90.6159","0.0013","4.96125","0.00011","7.30027","0.00018","90","","90.463","0.003","90","","3281.86","0.12","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) palmitate","Lead(II) hexadecanoate","","- C32 H62 O4 Pb -","- C32 H62 O4 Pb -","- C128 H248 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","3.2389","3.88","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228421","4.91","0.005","7.327","0.005","30.806","0.005","88.565","0.005","85.855","0.005","89.391","0.005","1105","1.4","298","2","298","2","","","","","","","","4","P -1","-P 1","2","Lead(II) decanoate - polymorph A","catena-poly[[(decanoato-O,O')lead(II)]-[mu]-decanoato-O,O':O:O']","","- C20 H38 O4 Pb -","- C20 H38 O4 Pb -","- C40 H76 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","","","1.54178","CuKα","","0.0424","0.039","","","0.1062","0.1104","","","","","","1.035","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228422","4.8865","0.0004","7.2966","0.0006","30.7267","0.0014","88.63","0.011","85.856","0.01","89.552","0.016","1092.36","0.14","298","","298","","","","","","","","","4","P -1","-P 1","2","Lead(II) decanoate, polymorph A","catena-poly[[(decanoato-O,O')lead(II)]-[mu]-decanoato-O,O':O:O']","","- C20 H38 O4 Pb -","- C20 H38 O4 Pb -","- C40 H76 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","0.9941","","","","","","","","","","5.9696","0.405","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228423","75.2787","0.0017","4.96255","0.00012","7.2836","0.0002","90","","90.581","0.003","90","","2720.83","0.12","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) tridecanoate","","","- C26 H50 O4 Pb -","- C26 H50 O4 Pb -","- C104 H200 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","7.6664","5.94","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228424","4.89365","","7.32459","","28.2414","0.0012","91.6403","","94.7593","","90.7105","","1008.27","0.04","298","","298","","","","","","","","","4","P -1","-P 1","2","Lead(II) nonanoate, polymorph A","catena-poly[[(nonanoato-O,O')lead(II)]-[mu]-nonanoato-O,O':O:O']","","- C18 H34 O4 Pb -","- C18 H34 O4 Pb -","- C36 H68 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","8.9452","4.33","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228425","95.649","0.002","4.9544","0.0002","7.2989","0.0004","90","","90.492","0.006","90","","3458.7","0.2","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) heptadecanoate","Lead(II) heptadecanoate","","- C34 H66 O4 Pb -","- C34 H66 O4 Pb -","- C136 H264 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","5.7876","8.47","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228426","54.9422","0.0003","4.98011","0.0001","7.25685","0.00016","90","","90.5625","0.0015","90","","1985.51","0.06","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) nonanoate, polymorph B","'Lead(II) nonanoate, polymorph B'","","- C18 H34 O4 Pb -","- C18 H34 O4 Pb -","- C72 H136 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","4.339","4.33","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228427","4.788","0.001","7.194","0.0014","25.648","0.005","87.63","0.03","85.55","0.03","89.31","0.03","880","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Lead(II) octanoate","'catena-poly[[(octanoato-O,O')lead(II)]-[mu]-octanoato-O,O':O:O']","","- C16 H30 O4 Pb -","- C16 H30 O4 Pb -","- C32 H60 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","","","0.7379","Synchrotron","","0.0746","0.0738","","","0.1778","0.1808","","","","","","1.052","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228428","4.86902","0.00003","7.30619","0.00005","25.6951","0.0002","88.1812","0.0008","85.2246","0.0007","89.1022","0.0007","910.367","0.011","298","","298","","","","","","","","","4","P -1","-P 1","2","Lead(II) octanoate","catena-poly[[(octanoato-O,O')lead(II)]-[mu]-octanoato-O,O':O:O']","","- C16 H30 O4 Pb -","- C16 H30 O4 Pb -","- C32 H60 O8 Pb2 -","2","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","0.9941","","","","","","","","","","4.0026","1.388","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228429","70.263","0.002","4.96672","0.00015","7.2705","0.0002","90","","90.564","0.003","90","","2537.11","0.13","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) laurate","","","- C24 H46 O4 Pb -","- C24 H46 O4 Pb -","- C96 H184 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","0.8266","","","","","","","","","","6.5444","2.4","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228430","85.4764","0.0013","4.96236","0.00012","7.2959","0.0002","90","","90.59","0.003","90","","3094.5","0.12","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) pentadecanoate","","","- C30 H58 O4 Pb -","- C30 H58 O4 Pb -","- C120 H232 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","5.2174","1.95","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228431","80.5448","0.0019","4.96393","0.00016","7.2966","0.0003","90","","90.514","0.003","90","","2917.2","0.17","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) myristate","","","- C28 H54 O4 Pb -","- C28 H54 O4 Pb -","- C112 H216 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","7.2463","7.35","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228432","60.021","0.002","4.9611","0.0002","7.2496","0.0004","90","","90.272","0.008","90","","2158.69","0.16","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) decanoate, polymorph B","'Lead(II) decanoate, polymorph B'","","- C20 H38 O4 Pb -","- C20 H38 O4 Pb -","- C80 H152 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","0.9941","","","","","","","","","","6.3563","0.405","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228433","65.15169","","4.97107","","7.27081","","90","","90.4984","","90","","2354.73","","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) undecanoate","","","- C22 H42 O4 Pb -","- C22 H42 O4 Pb -","- C88 H168 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","6.7044","4.04","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228434","100.8473","0.0019","4.95888","0.00018","7.303","0.0004","90","","90.488","0.004","90","","3652","0.2","298","","298","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Lead(II) stearate","Lead(II) octadecanoate","","- C36 H70 O4 Pb -","- C36 H70 O4 Pb -","- C144 H280 O16 Pb4 -","4","1","","Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka","Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02351K","powder diffraction","","1.54056","CuKα","","","","","","","","","4.4806","8.05","","","","","","","has coordinates","197642","2020-10-21","18:00:00",""
"7228452","17.77","0.0004","18.09","0.0005","19.19","0.002","112.63","","96.4","","99.29","","5516.2","0.6","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C225.11 H259.71 Cl8.74 N24 O42.2 -","- C225.115 H259.733 Cl8.727 N24 O42.206 -","- C225.115 H259.733 Cl8.727 N24 O42.206 -","1","1","","Szymański, M. P.; Jędrzejewska, H.; Wierzbicki, M.; Szumna, A.","On the mechanism of mechanochemical molecular encapsulation in peptidic capsules","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02603J","","","0.7085","synchrotron","","0.064","0.0633","","","0.1761","0.1774","","","","","","1.025","","","","has coordinates,has disorder","197732","2020-10-21","18:00:00",""
"7228499","10.866","0.005","14.776","0.005","19.636","0.005","90","","97.766","0.005","90","","3124","2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Functionalized Hexavanadate","","","- C48 H98 N2 O23 V6 -","- C48 H98 N2 O22.5 V6 -","- C96 H196 N4 O45 V12 -","2","0.5","","XU, Xiao; Spasojevic - de Biré, Anne; Ghermani, Nour Eddine; Wei, Yongge; Novakovic, Sladjana B.; Bosnjakovic-Pavlovic, Nada; Wu, Pingfan","Experimental Evidence of Charge Transfer in a Functionalized Hexavanadate. A High Resolution X-ray Diffraction Study","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01840A","","","0.71073","MoKα","","0.0199","0.0199","","","0.0197","0.0197","","","","","","0.743","","","","has coordinates","197882","2020-10-21","18:00:00",""
"7228535","7.268","0.006","9.35","0.007","13.757","0.011","90","","92.71","0.011","90","","933.8","1.3","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 O6 -","- C26 H12 O6 -","- C52 H24 O12 -","2","0.5","","Kato, Ken; Hagi, Shogo; Hinoshita, Masumi; Shikoh, Eiji; Teki, Yoshio","Photoconductivity and magnetoconductance effects on vacuum vapor deposition films of weak charge-transfer complexes","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02781H","","","0.710747","MoKα","","0.0566","0.0491","","","0.1114","0.1164","","","","","","1.119","","","","has coordinates","198113","2020-10-21","18:00:00",""
"7228536","12.019","0.006","20.022","0.009","8.703","0.004","90","","99.99","0.005","90","","2062.6","1.7","200","2","200","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H18 N2 O4 -","- C28 H18 N2 O4 -","- C112 H72 N8 O16 -","4","0.5","","Kato, Ken; Hagi, Shogo; Hinoshita, Masumi; Shikoh, Eiji; Teki, Yoshio","Photoconductivity and magnetoconductance effects on vacuum vapor deposition films of weak charge-transfer complexes","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02781H","","","0.710747","MoKα","","0.0532","0.0405","","","0.107","0.1147","","","","","","1.099","","","","has coordinates","198113","2020-10-21","18:00:00",""
"7228540","22.6559","0.0016","6.7274","0.0005","17.4505","0.0012","90","","97.218","0.0007","90","","2638.6","0.3","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Uranium(IV) hexachloride","[PPh4][UCl6]","","- C24 H20 Cl6 P U -","- C24 H20 Cl6 P U -","- C96 H80 Cl24 P4 U4 -","4","0.5","","Gendron, Frédéric; Fleischauer, Valerie E.; Duignan, Thomas J.; Scott, Brian L.; Löble, Matthias W.; Cary, Samantha K.; Kozimor, Stosh A.; Bolvin, Hélène; Neidig, Michael L.; Autschbach, Jochen","Magnetic circular dichroism of UCl6− in the ligand-to-metal charge-transfer spectral region","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02572F","","","0.71073","MoKα","","0.0148","0.0123","","","0.028","0.0288","","","","","","1.058","","","","has coordinates","198133","2020-10-21","18:00:00",""
"7228553","8.1093","0.0002","9.6","0.0003","13.0873","0.0004","89.2148","0.0013","84.7426","0.0012","86.5008","0.0012","1012.63","0.05","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H22 N4 S -","- C24 H22 N4 S -","- C48 H44 N8 S2 -","2","1","","Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix","Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01664F","","x-ray","0.71073","MoKα","","0.0566","0.0419","","","0.0571","0.058","","","","2.86","2.86","2.53","","","","has coordinates","198162","2020-10-21","18:00:00",""
"7228554","8.8456","0.0007","23.4528","0.0018","10.109","0.0008","90","","104.403","0.002","90","","2031.2","0.3","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H22 N4 S -","- C24 H22 N4 S -","- C96 H88 N16 S4 -","4","1","","Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix","Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01664F","","x-ray","0.71073","MoKα","","0.0448","0.0384","","","0.0536","0.0543","","","","2.95","2.95","2.77","","","","has coordinates","198162","2020-10-21","18:00:00",""
"7228555","20.8317","0.0018","9.8784","0.0009","20.8194","0.0017","90","","105.837","0.004","90","","4121.7","0.6","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H22 N4 S -","- C24 H22 N4 S -","- C192 H176 N32 S8 -","8","1","","Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix","Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01664F","","x-ray","0.71073","MoKα","","0.098","0.0676","","","0.0916","0.0952","","","","2.9","2.9","2.48","","","","has coordinates","198162","2020-10-21","18:00:00",""
"7228620","19.3197","0.0006","8.699","0.0002","9.8963","0.0003","90","","92.2801","0.0015","90","","1661.88","0.08","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-pentyloxybenzylidene-4'-chloroaniline","4-pentyloxybenzylidene-4'-chloroaniline","","- C18 H20 Cl N O -","- C18 H20 Cl N O -","- C72 H80 Cl4 N4 O4 -","4","1","","Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya","Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03863A","","","0.71073","MoKα","","0.0633","0.0406","","","0.1037","0.1154","","","","","","1.059","","","","has coordinates,has disorder","198358","2020-10-21","18:00:00",""
"7228621","6.1002","0.0003","7.3335","0.0004","36.4538","0.0018","90","","90","","90","","1630.79","0.14","295","2","295","2","","","","","","","","5","P c a 21","P 2c -2ac","29","4-chlorobenzylidene-4'-pentyloxyaniline","4-chlorobenzylidene-4'-pentyloxyaniline","","- C18 H20 Cl N O -","- C18 H20 Cl N O -","- C72 H80 Cl4 N4 O4 -","4","1","","Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya","Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03863A","","","0.71073","MoKα","","0.0561","0.0389","","","0.1042","0.1128","","","","","","1.083","","","","has coordinates","198358","2020-10-21","18:00:00",""
"7228622","18.4072","0.0007","8.61246","0.00016","9.9664","0.0002","93.7782","0.0016","90.5052","0.0014","95.6436","0.001","1568.72","0.07","106","1","106","1","","","","","","","","5","P -1","-P 1","2","4-pentyloxybenzylidene-4'-chloroaniline","4-pentyloxybenzylidene-4'-chloroaniline","","- C18 H20 Cl N O -","- C18 H20 Cl N O -","- C72 H80 Cl4 N4 O4 -","4","2","","Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya","Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03863A","","","1.5412","synchrotron","","0.0834","0.0786","","","0.2945","0.2983","","","","","","1.246","","","","has coordinates","198358","2020-10-21","18:00:00",""
"7228634","11.6722","0.0004","34.0516","0.0016","14.1145","0.0006","90","","91.962","0.003","90","","5606.6","0.4","140","2","140","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C43 H80 Mo6 N4 O18 -","- C43 H80 Mo6 N4 O18 -","- C172 H320 Mo24 N16 O72 -","4","1","","El Moll, Hani; Black, Fiona A.; Wood, Christopher J.; Al-Yasari, Ahmed; Marri, Anil Reddy; Sazanovich, Igor V.; Gibson, Elizabeth; Fielden, John","Increasing p-type Dye Sensitised Solar Cell Photovoltages using Polyoxometalates","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP01558E","","x-ray","0.71073","MoKα","","0.0799","0.0428","","","0.0715","0.0789","","","","","","1.016","","","","has coordinates","198454","2020-10-21","18:00:00",""
"7228639","8.7021","0.0004","9.1183","0.0006","9.2356","0.0005","97.006","0.005","95.727","0.004","100.012","0.005","710.77","0.07","223","2","293","2","","","","","","","","7","P 1","P 1","1","","","","- C12 H18 F12 Mg N2 O12 S4 -","- C12 H18 F12 Mg N2 O12 S4 -","- C12 H18 F12 Mg N2 O12 S4 -","1","1","","Tsuzuki, Seiji; MANDAI, Toshihiko; Suzuki, Soma; Shinoda, Wataru; Nakamura, Takenobu; Morishita, Tetsuya; Ueno, Kazuhide; Seki, Shiro; Umebayashi, Yasuhiro; Dokko, Kaoru; Watanabe, Masayoshi","Effect of the cation on the stability of cation-glyme complexes and their interactions with the [TFSA]- anion","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02779F","","x-ray","0.71073","MoKα","","0.0573","0.0473","","","0.1163","0.1294","","","","","","0.891","","","","has coordinates","198503","2020-10-21","18:00:00",""
"7228640","10.6304","0.0004","10.6493","0.0005","16.3294","0.0008","90","","104.655","0.005","90","","1788.45","0.14","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C46 H38 Cl2 O6 -","- C46 H38 Cl2 O6 -","- C92 H76 Cl4 O12 -","2","1","","Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry","Chiroptical properties of cryptophane-111","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02045G","","","1.54184","CuKα","","0.0534","0.0476","","","0.1224","0.1303","","","","","","1.038","","","","has coordinates","198504","2020-10-21","18:00:00",""
"7228641","10.5518","0.0005","10.7827","0.0005","32.7161","0.0013","90","","90","","90","","3722.3","0.3","80","","80","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C50 H41 N O6 -","- C50 H41 N O6 -","- C200 H164 N4 O24 -","4","1","","Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry","Chiroptical properties of cryptophane-111","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP02045G","","","1.54184","CuKα","","0.059","0.0526","","","0.1197","0.1269","","","","","","1.069","","","","has coordinates","198504","2020-10-21","18:00:00",""
"7228675","8.659","0.0002","8.659","0.0002","13.705","0.0004","90","","90","","120","","889.91","0.04","200","2","200","2","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C5 H7 Cd0.5 N2 -","- C5 H7 Cd0.5 N2 -","- C30 H42 Cd3 N12 -","6","1","","Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran","Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03937A","","","1.54178","CuKα","","0.0256","0.0256","","","0.0689","0.0689","","","","","","1.208","","","","has coordinates","198666","2020-10-21","18:00:00",""
"7228676","8.6335","0.0001","8.6335","0.0001","13.7402","0.0002","90","","90","","120","","886.947","0.019","150","2","150","2","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C5 H7 Cd0.5 N2 -","- C5 H7 Cd0.5 N2 -","- C30 H42 Cd3 N12 -","6","1","","Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran","Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03937A","","","1.54178","CuKα","","0.0279","0.0279","","","0.0744","0.0744","","","","","","1.233","","","","has coordinates","198666","2020-10-21","18:00:00",""
"7228677","8.7286","0.0001","8.7286","0.0001","13.6174","0.0003","90","","90","","120","","898.49","0.02","300","2","300","2","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C5 H7 Cd0.5 N2 -","- C5 H7 Cd0.5 N2 -","- C30 H42 Cd3 N12 -","6","1","","Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran","Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03937A","","","1.54178","CuKα","","0.0312","0.031","","","0.0782","0.0784","","","","","","1.195","","","","has coordinates","198666","2020-10-21","18:00:00",""
"7228678","8.6948","0.0001","8.6948","0.0001","13.6675","0.0003","90","","90","","120","","894.83","0.02","250","2","250","2","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C5 H7 Cd0.5 N2 -","- C5 H7 Cd0.5 N2 -","- C30 H42 Cd3 N12 -","6","1","","Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran","Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03937A","","","1.54178","CuKα","","0.0342","0.034","","","0.0851","0.0854","","","","","","1.201","","","","has coordinates","198666","2020-10-21","18:00:00",""
"7228816","5.70714","0.00016","8.0548","0.0002","5.74023","0.00018","90","","90","","90","","263.878","0.013","298","","298","","0","","","","","","","4","I m m a","-I 2b 2","74","","Tantalum Lanthanum Dinitride Oxide","","- La N2 O Ta -","- La N2.00001 O0.99999 Ta -","- La4 N8.00004 O3.99996 Ta4 -","4","0.25","","Hojamberdiev, Mirabbos; Bekheet, Maged F.; Hart, Judy N.; Vequizo, Junie Jhon M.; Yamakata, Akira; Yubuta, Kunio; Gurlo, Aleksander; Hasegawa, Masashi; Domen, Kazunari; Teshima, Katsuya","Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03714G","powder diffraction","x-ray","1.54056","CuKα~1,2~","","0.025","","","","","","","","","","","","","","","has coordinates","199431","2020-10-21","18:00:00",""
"7228817","5.6848","0.0003","8.0116","0.0002","5.6808","0.0002","90","","90","","90","","258.728","0.018","298","","298","","0","","","","","","","4","P n m a","-P 2ac 2n","62","","Praseodymium Tantalum Oxide Dinitride","","- N2 O Pr Ta -","- N2.00001 O0.99999 Pr Ta -","- N8.00004 O3.99996 Pr4 Ta4 -","4","0.5","","Hojamberdiev, Mirabbos; Bekheet, Maged F.; Hart, Judy N.; Vequizo, Junie Jhon M.; Yamakata, Akira; Yubuta, Kunio; Gurlo, Aleksander; Hasegawa, Masashi; Domen, Kazunari; Teshima, Katsuya","Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03714G","powder diffraction","x-ray","1.54056","CuKα~1,2~","","0.028","","","","","","","","","","","","","","","has coordinates","199431","2020-10-21","18:00:00",""
"7228828","14.2044","0.0005","6.0526","0.0003","20.781","0.0008","90","","106.451","0.002","90","","1713.48","0.12","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 Cl2 N2 -","- C20 H14 Cl2 N2 -","- C80 H56 Cl8 N8 -","4","1","","Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.","Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04102K","","x-ray","1.54178","CuKα","","0.1402","0.0927","","","0.2664","0.3147","","","","","","1.087","","","","has coordinates","199455","2020-10-21","18:00:00",""
"7228829","38.446","0.002","5.7728","0.0003","26.2153","0.0014","90","","102.956","0.004","90","","5670.1","0.5","173","2","173","2","","","","","","","synthesis as described","5","C 1 2/c 1","-C 2yc","15","","","","- C52 H64 N4 O2 Si4 -","- C52 H64 N4 O2 Si4 -","- C208 H256 N16 O8 Si16 -","4","0.5","","Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.","Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04102K","","x-ray","1.54178","CuKα","","0.2812","0.1495","","","0.3593","0.4352","","","","","","1.207","","","","has coordinates,has disorder","199455","2020-10-21","18:00:00",""
"7228830","19.6056","0.0017","18.2484","0.0016","36.537","0.003","90","","104.497","0.002","90","","12655.7","1.9","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C290 H380 N4 O4 -","- C290 H380 N4 O4 -","- C580 H760 N8 O8 -","2","0.5","","Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.","Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04102K","","x-ray","0.71073","MoKα","","0.4324","0.1936","","","0.4267","0.5163","","","","","","1.273","","","","has coordinates,has disorder","199455","2020-10-21","18:00:00",""
"7228846","8.3398","0.0004","9.4693","0.0004","26.459","0.0012","90","","96.161","0.002","90","","2077.45","0.16","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H21 N3 O0.1 -","- C28 H21 N3 O0.1 -","- C112 H84 N12 O0.4 -","4","1","","Zhang, Mengmeng; Yang, Wen; Gong, Tingfeng; Zhou, Weiqun; Xue, Renyu","Tunable AIEE fluorescence constructed from a triphenylamine luminogen containing quinoline ‒ application in a reversible and tunable pH sensor","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP03234J","","","0.71073","MoKα","","0.0922","0.0582","","","0.148","0.1752","","","","","","1.083","","","","has coordinates,has disorder","199494","2020-10-21","18:00:00",""
"7228862","8.13783","0.00015","11.6634","0.0002","13.498","0.0003","93.4739","0.0009","96.731","0.001","103.882","0.0011","1229.92","0.04","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H22 N2 O6 S2 -","- C28 H22 N2 O6 S2 -","- C56 H44 N4 O12 S4 -","2","1","","Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Noro, Shin-ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Emergent intramolecular hydrogen bonding effect to electronic structures of organic electron acceptors","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04402J","","","1.54187","CuKα","","0.1037","0.0703","","","0.1761","0.2066","","","","","","1.043","","","","has coordinates","199633","2020-10-21","18:00:00",""
"7228904","6.657","0.003","8.652","0.003","9.708","0.003","90","","102.42","0.03","90","","546.1","0.4","293","2","293","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C6 H12 Er0.02 N O8 Y0.91 Yb0.07 -","- C6 H12 Er0.02 N O8 Y0.91 Yb0.07 -","- C12 H24 Er0.04 N2 O16 Y1.82 Yb0.14 -","2","1","","Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta","Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04005A","","x-ray","0.71073","MoKα","","0.024","0.0218","","","0.0493","0.0502","","","","","","1.095","","","","has coordinates","199766","2020-10-21","18:00:00",""
"7228905","6.61","0.003","8.599","0.003","9.656","0.003","90","","102.01","0.03","90","","536.8","0.4","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C6 H12 Er0.2 N O8 Yb0.8 -","- C6 H12 Er0.2 N O8 Yb0.8 -","- C12 H24 Er0.4 N2 O16 Yb1.6 -","2","1","","Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta","Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04005A","","","0.71073","MoKα","","0.0214","0.0184","","","0.0322","0.0331","","","","","","1.072","","","","has coordinates","199766","2020-10-21","18:00:00",""
"7228906","6.663","0.003","8.658","0.003","9.716","0.003","90","","102.45","0.03","90","","547.3","0.4","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C6 H12 Eu0.08 N O8 Y0.92 -","- C6 H12 Eu0.08 N O8 Y0.92 -","- C12 H24 Eu0.16 N2 O16 Y1.84 -","2","1","","Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta","Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04005A","","x-ray","0.71073","MoKα","","0.0226","0.0201","","","0.0447","0.0455","","","","","","1.073","","","","has coordinates","199766","2020-10-21","18:00:00",""
"7229077","13.506","0.003","20.537","0.005","20.565","0.005","76.764","0.009","73.713","0.009","73.912","0.009","5190","2","93","","93","","","","","","","","","8","P -1","-P 1","2","","","","- C54 H73 Cr6 Cs2 N6 O69.5 Si W12 -","- C54 Cr6 Cs2 N6 O69.5 Si W12 -","- C108 Cr12 Cs4 N12 O139 Si2 W24 -","2","1","","Uchida, Sayaka; Hosono, Reina; Eguchi, Ryo; Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko Nomura; Hibino, Mitsuhiro; Mizuno, Noritaka","Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04619G","","","0.71075","MoKα","","0.1011","0.0724","","","0.1757","0.1936","","","","","","0.956","","","","has coordinates","200274","2020-10-21","18:00:00",""
"7229078","13.535","0.003","20.577","0.005","20.603","0.005","76.6","0.008","73.782","0.008","73.784","0.008","5217","2","93","","93","","","","","","","","","8","P -1","-P 1","2","","","","- C54 H66 Cr6 N6 Na4 O68.5 Si W12 -","- C54 Cr6 N6 Na4 O68.5 Si W12 -","- C108 Cr12 N12 Na8 O137 Si2 W24 -","2","1","","Uchida, Sayaka; Hosono, Reina; Eguchi, Ryo; Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko Nomura; Hibino, Mitsuhiro; Mizuno, Noritaka","Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04619G","","","0.71075","MoKα","","0.0963","0.0716","","","0.1757","0.1946","","","","","","0.99","","","","has coordinates","200274","2020-10-21","18:00:00",""
"7229205","7.3033","0.0005","8.6135","0.0006","6.8992","0.0004","90","","99.565","0.003","90","","427.97","0.05","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H7 N O3 -","- C2 H7 N O3 -","- C8 H28 N4 O12 -","4","1","","Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.","Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05710E","","","0.71073","MoKα","","0.0338","0.0302","","","0.0825","0.0868","","","","","","0.968","","","","has coordinates","201022","2020-10-21","18:00:00",""
"7229206","7.6326","0.0003","9.1273","0.0003","9.7984","0.0003","90","","104.806","0.002","90","","659.94","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H11 N O3 -","- C4 H11 N O3 -","- C16 H44 N4 O12 -","4","1","","Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.","Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05710E","","","0.71073","MoKα","","0.0458","0.039","","","0.1123","0.1183","","","","","","1","","","","has coordinates","201022","2020-10-21","18:00:00",""
"7229207","6.9335","0.0006","6.9335","0.0006","10.7367","0.0011","90","","90","","120","","447","0.07","100","2","100","2","","","","","","","","4","P 32","P 32","145","","Ethylammonium acetate","","- C4 H11 N O2 -","- C4 H11 N O2 -","- C12 H33 N3 O6 -","3","1","","Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.","Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05710E","","","0.71073","MoKα","","0.0553","0.0425","","","0.0935","0.0987","","","","","","1.062","","","","has coordinates","201022","2020-10-21","18:00:00",""
"7229208","7.7116","0.0004","7.1277","0.0004","8.4076","0.0005","90","","102.612","0.002","90","","450.98","0.04","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C7 H17 N O3 -","- C7 H17 N O3 -","- C14 H34 N2 O6 -","2","1","","Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.","Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05710E","","","0.71073","MoKα","","0.0306","0.029","","","0.0772","0.0787","","","","","","1.066","","","","has coordinates","201022","2020-10-21","18:00:00",""
"7229209","10.9186","0.0007","10.9186","0.0007","13.3235","0.0011","90","","90","","90","","1588.37","0.19","173","2","173","2","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C6 H15 N O2 -","- C6 H15 N O2 -","- C48 H120 N8 O16 -","8","1","","Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.","Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05710E","","","1.54178","CuKα","","0.0815","0.0694","","","0.1591","0.1709","","","","","","1.068","","","","has coordinates","201022","2020-10-21","18:00:00",""
"7229210","10.0885","0.0003","10.2199","0.0003","12.6232","0.0003","81.761","0.004","74.572","0.003","79.163","0.004","1226.23","0.06","353","","353","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H48 Cl8 O12 Si8 -","- C24 H48 Cl8 O12 Si8 -","- C24 H48 Cl8 O12 Si8 -","1","0.5","","Kowalewska, Anna; Nowacka, Maria; Włodarska, Magdalena; Zgardzinska, B.; Zaleski, Radosław; Oszajca, Marcin; Krajenta, Justyna; Kazmierski, Slawomir","Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane.","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05233B","powder diffraction","x-ray","1.5418","","","0.094","0.0775","","0.0667","0.0641","","","","1.53","","","","","","","has coordinates","201023","2020-10-21","18:00:00",""
"7229211","10.3481","0.0004","10.4361","0.0004","12.1092","0.0004","87.083","0.008","77.106","0.005","81.234","0.007","1259.66","0.09","383","","383","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H48 Cl8 O12 Si8 -","- C24 H48 Cl8 O12 Si8 -","- C24 H48 Cl8 O12 Si8 -","1","0.5","","Kowalewska, Anna; Nowacka, Maria; Włodarska, Magdalena; Zgardzinska, B.; Zaleski, Radosław; Oszajca, Marcin; Krajenta, Justyna; Kazmierski, Slawomir","Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane.","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05233B","powder diffraction","x-ray","1.5418","","","0.1495","0.0988","","0.0684","0.0626","","","","1.44","","","","","","","has coordinates","201023","2020-10-21","18:00:00",""
"7229227","10.1936","0.0007","12.6081","0.001","25.0746","0.0017","102.184","0.004","97.398","0.004","94.832","0.005","3103.1","0.4","142","2","142","2","","","","","","","","5","P -1","-P 1","2","","tributyl(1H,1H,2H,2H-perfluorodecyl)phosphonium dicyanamide","","- C24 H31 F17 N3 P -","- C24 H31 F17 N3 P -","- C96 H124 F68 N12 P4 -","4","2","","Zhang, Peng; Rauber, Daniel; Huch, Volker; Kraus, Tobias; Hempelmann, Rolf","Lamellar Structures in Fluorinated Phosphonium Ionic Liquids: the Roles of Fluorination and Chain Length","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04814A","","","0.71073","MoKα","","0.0947","0.0593","","","0.147","0.1679","","","","","","1.032","","","","has coordinates,has disorder","201166","2020-10-21","18:00:00",""
"7229255","12.0708","0.0009","18.5658","0.0014","16.5122","0.0012","90","","101.264","0.004","90","","3629.2","0.5","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","o-toryl nickel(dcpe)I complex","","- C34 H57 Cl2 I Ni P2 -","- C34 H57 Cl2 I Ni P2 -","- C136 H228 Cl8 I4 Ni4 P8 -","4","1","","Hatakeyama, Makoto; Sakamoto, Yuki; Ogata, Koji; Sumida, Yuto; Sumida, Tomoe; Hosoya, Takamitsu; Nakamura, Shinichiro","A study on an unusual SN2 mechanism in the methylation of benzyne through nickel-complexation","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04739H","","","0.71075","MoKα","","0.0465","0.0301","","","0.0648","0.0704","","","","","","1.004","","","","has coordinates,has disorder","201500","2020-10-21","18:00:00",""
"7229282","3.796","0.0003","18.3816","0.0013","13.3342","0.001","90","","90.367","0.005","90","","930.4","0.12","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C48 H32 O16 -","4","1","","Chen, Yi-Ting; Wu, Pei-Jhen; Peng, Chia-Yu; Shen, Jiun-Yi; Tsai, Cheng-Cheng; Hu, Wei-Ping; Chou, Pi-Tai","A Study of Competitive Multiple Hydrogen Bonding Effect and Its Associated Excited-State Proton Transfer Tautomerism","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05002J","","","0.71073","MoKα","","0.1107","0.074","","","0.2515","0.2722","","","","","","1.105","","","","has coordinates","201690","2020-10-21","18:00:00",""
"7229395","12.1864","0.0003","13.4221","0.0003","16.0962","0.0003","88.6544","0.0017","80.3988","0.0018","66.631","0.002","2380.33","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Al-3-methoxysalophen","","- C23 H26 Al N3 O10 -","- C23 H26 Al N3 O10 -","- C92 H104 Al4 N12 O40 -","4","2","","Khan, Tuhin; Datta, Anindya","Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05429G","","","0.71073","MoKα","","0.047","0.0428","","","0.1117","0.115","","","","","","1.039","","","","has coordinates","202346","2020-10-21","18:00:00",""
"7229396","21.157","0.004","4.9633","0.0009","19.59","0.003","90","","90","","90","","2057.1","0.6","150","2","150","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","3-Ethoxy salophen","","- C24 H24 N2 O4 -","- C24 H24 N2 O4 -","- C96 H96 N8 O16 -","4","1","","Khan, Tuhin; Datta, Anindya","Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05429G","","","0.71073","MoKα","","0.1201","0.0762","","","0.1572","0.1921","","","","","","1.066","","","","has coordinates","202346","2020-10-21","18:00:00",""
"7229397","10.8324","0.0008","12.4673","0.0008","12.7788","0.0008","107.399","0.006","107.229","0.006","110.276","0.006","1382.1","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Al-3-ethoxysalophen","","- C26 H34 Al N3 O11 -","- C26 H34 Al N3 O11 -","- C52 H68 Al2 N6 O22 -","2","1","","Khan, Tuhin; Datta, Anindya","Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP05429G","","","1.54184","CuKα","","0.0971","0.0701","","","0.1758","0.203","","","","","","1.036","","","","has coordinates","202346","2020-10-21","18:00:00",""
"7229416","5.42489","0.00002","14.78357","0.00007","5.59289","0.00002","90","","90","","90","","448.546","0.003","300","","300","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Kagomiya, Isao; Hirota, Yuki; Kakimoto, Ken-ichi; Fujii, Kotaro; Shiraiwa, Masahiro; Yashima, Masatomo; Fuwa, Akio; Nakamura, Shin","Weak ferromagnetic ordering in brownmillerite Ca2Fe2O5 and its effect on electric field gradients","Phys. Chem. Chem. Phys.","2017","","","","","10.1039/C7CP04520D","powder diffraction","","1.19629","","","0.01106","","","","","","0.01084","0.03456","1.453","","","","","","","has coordinates","202401","2020-10-21","18:00:00",""
"7229492","8.102","0.002","10.826","0.004","12.605","0.004","108.151","0.005","91.018","0.003","101.503","0.005","1025.7","0.6","113","","113","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H36 F12 N2 Ni O14 S10 -","- C16 H36 F12 N2 Ni O14 S10 -","- C16 H36 F12 N2 Ni O14 S10 -","1","0.5","","Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki","Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]","Physical Chemistry Chemical Physics","2017","","","","","10.1039/C7CP06469A","","","0.71075","MoKα","","","0.022","","","","0.0629","","","","","","1.034","","","","has coordinates","202593","2020-10-21","18:00:00",""
"7229493","8.866","0.003","15.203","0.005","12.895","0.005","90","","105.443","0.006","90","","1675.4","1","113","","113","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C16 H18 F12 N8 Ni O8 S4 -","- C16 H18 F12 N8 Ni O8 S4 -","- C32 H36 F24 N16 Ni2 O16 S8 -","2","0.5","","Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki","Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]","Physical Chemistry Chemical Physics","2017","","","","","10.1039/C7CP06469A","","","0.71075","MoKα","","","0.0515","","","","0.114","","","","","","1.161","","","","has coordinates","202593","2020-10-21","18:00:00",""
"7229494","8.351","0.0016","11.615","0.002","12.237","0.003","111.339","0.002","98.4886","0.0016","100.274","0.002","1058.2","0.4","113","","113","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H36 Co F12 N2 O14 S10 -","- C16 H36 Co F12 N2 O14 S10 -","- C16 H36 Co F12 N2 O14 S10 -","1","0.5","","Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki","Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]","Physical Chemistry Chemical Physics","2017","","","","","10.1039/C7CP06469A","","","0.71075","MoKα","","0.0256","0.0228","","","0.0672","0.0681","","","","","","1.09","","","","has coordinates","202593","2020-10-21","18:00:00",""
"7229535","13.842","0.007","9.396","0.004","7.518","0.003","90","","119.209","0.009","90","","853.5","0.7","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C10 H8 N2 -","- C10 H8 N2 -","- C40 H32 N8 -","4","0.5","","Wang, Wenmin; Sun, Xiaoyang; Qu, Jian; Xie, Xiaoyu; Qi, Zheng-Hang; Hong, Daocheng; Jing, Su; Zheng, Dong; Tian, Yuxi; Ma, Haibo; Yu, Shouyun; Ma, Jing","Aggregation-Induced Visible Light Absorption Makes Reactant 1,2-Diisocyanoarenes Acting as Photosensitizer in Double Radical Isocyanide Insertions","Physical Chemistry Chemical Physics","2017","","","","","10.1039/C7CP05936A","","","0.71073","MoKα","","0.0743","0.0543","","","0.1514","0.1645","","","","","","0.968","","","","has coordinates","202998","2020-10-21","18:00:00",""
"7232549","8.0317","0.0004","8.7854","0.0005","11.9391","0.0007","90","","90.923","0.005","90","","842.33","0.08","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Cr N2 Na O12 -","- C8 H18 Cr N2 Na O12 -","- C16 H36 Cr2 N4 Na2 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.0638","0.0334","","","0.063","0.069","","","","","","0.873","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232550","7.9504","0.0009","8.7582","0.001","11.853","0.0014","90","","90.989","0.01","90","","825.22","0.16","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Cr N2 Na O12 -","- C8 H18 Cr N2 Na O12 -","- C16 H36 Cr2 N4 Na2 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.063","0.0334","","","0.0635","0.0681","","","","","","0.856","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232551","8.1644","0.0008","9.0972","0.001","12.2715","0.0013","90","","90.289","0.01","90","","911.43","0.17","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Al K N2 O12 -","- C8 H18 Al K N2 O12 -","- C16 H36 Al2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.1949","0.0611","","","0.0999","0.1533","","","","","","0.911","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232552","8.2054","0.0009","9.1089","0.0013","12.3423","0.0015","90","","90.377","0.01","90","","922.5","0.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Cr K N2 O12 -","- C8 H18 Cr K N2 O12 -","- C16 H36 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.1543","0.0648","","","0.1012","0.1308","","","","","","1.108","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232553","8.1907","0.0005","9.0549","0.0007","12.2909","0.0008","90","","90.41","0.006","90","","911.54","0.11","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Cr K N2 O12 -","- C8 H18 Cr K N2 O12 -","- C16 H36 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.1121","0.0439","","","0.0688","0.0856","","","","","","0.965","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232554","8.1568","0.0004","9.0289","0.0004","12.238","0.0006","90","","90.509","0.004","90","","901.26","0.07","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 Al K N2 O12 -","- C8 H18 Al K N2 O12 -","- C16 H36 Al2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof","The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01043B","","","0.71073","MoKα","","0.0696","0.0368","","","0.0691","0.0832","","","","","","0.871","","","","has coordinates","214424","2020-10-21","18:00:00",""
"7232631","8.3553","0.0003","11.644","0.0004","12.2554","0.0004","111.29","0.003","98.55","0.003","100.341","0.003","1062.74","0.07","123","","123","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H36 F12 Mg N2 O14 S10 -","- C16 H36 F12 Mg N2 O14 S10 -","- C16 H36 F12 Mg N2 O14 S10 -","1","0.5","","MANDAI, Toshihiko; Tatesaka, Kenji; Soh, Kenya; Masu, Hyuma; Choudhary, Ashu; Tateyama, Yoshitaka; Ise, Ryuta; Imai, Hiroaki; Takeguchi, Tatsuya; Kanamura, Kiyoshi","Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting Salts for High-Voltage Magnesium Rechargeable Batteries","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01400D","","","0.71073","MoKα","","0.0493","0.044","","","0.1188","0.1213","","","","","","1.097","","","","has coordinates","214686","2020-10-21","18:00:00",""
"7232632","14.2221","0.0004","16.156","0.0004","20.0391","0.0006","96.153","0.002","109.15","0.002","109.657","0.002","3971.8","0.2","123","","123","","","","","","","","","7","P -1","-P 1","2","","","","- C44 H68 F24 Mg2 N12 O26 S8 -","- C44 H68 F24 Mg2 N12 O26 S8 -","- C88 H136 F48 Mg4 N24 O52 S16 -","2","1","","MANDAI, Toshihiko; Tatesaka, Kenji; Soh, Kenya; Masu, Hyuma; Choudhary, Ashu; Tateyama, Yoshitaka; Ise, Ryuta; Imai, Hiroaki; Takeguchi, Tatsuya; Kanamura, Kiyoshi","Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting Salts for High-Voltage Magnesium Rechargeable Batteries","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01400D","","","0.71073","MoKα","","0.0753","0.0615","","","0.1743","0.1842","","","","","","1.067","","","","has coordinates,has disorder","214686","2020-10-21","18:00:00",""
"7232633","11.0919","0.0005","11.1816","0.0006","20.2849","0.0011","90","","98.442","0.005","90","","2488.6","0.2","123","","123","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C34 H48 F12 Mg N14 O8 S4 -","- C34 H48 F12 Mg N14 O8 S4 -","- C68 H96 F24 Mg2 N28 O16 S8 -","2","0.5","","MANDAI, Toshihiko; Tatesaka, Kenji; Soh, Kenya; Masu, Hyuma; Choudhary, Ashu; Tateyama, Yoshitaka; Ise, Ryuta; Imai, Hiroaki; Takeguchi, Tatsuya; Kanamura, Kiyoshi","Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting Salts for High-Voltage Magnesium Rechargeable Batteries","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01400D","","","0.71073","MoKα","","0.0695","0.0468","","","0.1151","0.1251","","","","","","1.021","","","","has coordinates","214686","2020-10-21","18:00:00",""
"7232634","16.5803","0.0008","16.0637","0.0007","18.4302","0.0008","90","","107.544","0.005","90","","4680.4","0.4","123","","123","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C26 H50 F12 Mg N2 O17 S6 -","- C26 H50 F12 Mg N2 O17 S6 -","- C104 H200 F48 Mg4 N8 O68 S24 -","4","1","","MANDAI, Toshihiko; Tatesaka, Kenji; Soh, Kenya; Masu, Hyuma; Choudhary, Ashu; Tateyama, Yoshitaka; Ise, Ryuta; Imai, Hiroaki; Takeguchi, Tatsuya; Kanamura, Kiyoshi","Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting Salts for High-Voltage Magnesium Rechargeable Batteries","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01400D","","","0.71073","MoKα","","0.1059","0.0762","","","0.1857","0.1972","","","","","","1.057","","","","has coordinates,has disorder","214686","2020-10-21","18:00:00",""
"7232701","18.9313","0.0009","16.3839","0.0012","17.3825","0.001","90","","91.048","0.004","90","","5390.6","0.6","180","0.1","180","0.1","","","","","","","","6","I 1 2/m 1","-I 2y","12","","","","- C49 H21 Cl3 F20 N5 O4 -","- C49 H21 Cl3 F20 N5 O4 -","- C196 H84 Cl12 F80 N20 O16 -","4","0.5","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","x-ray","0.71073","MoKα","","0.1321","0.0954","","","0.2623","0.2963","","","","","","1.064","","","","has coordinates,has disorder","214895","2020-10-21","18:00:00",""
"7232702","19.2843","0.001","8.2608","0.0004","28.316","0.002","90","","103.985","0.006","90","","4377.1","0.5","179.99","0.1","179.99","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C46 H10 Cl3 F20 N5 O4 -","- C46 H10 Cl3 F20 N5 O4 -","- C184 H40 Cl12 F80 N20 O16 -","4","1","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","","0.71073","MoKα","","0.1256","0.0815","","","0.1906","0.2162","","","","","","1.027","","","","has coordinates,has disorder","214895","2020-10-21","18:00:00",""
"7232703","14.5721","0.0008","9.2987","0.0006","15.8007","0.001","90","","90.331","0.006","90","","2141","0.2","179.99","0.1","179.99","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C46 H10 Cl3 F20 N5 O4 -","- C46 H10 Cl3 F20 N5 O4 -","- C92 H20 Cl6 F40 N10 O8 -","2","1","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","","0.71073","MoKα","","0.1115","0.0689","","","0.1585","0.1753","","","","","","1.03","","","","has coordinates","214895","2020-10-21","18:00:00",""
"7232704","18.2714","0.0003","18.3261","0.0002","35.2109","0.0006","95.797","0.001","97.429","0.001","90.023","0.001","11630.3","0.3","179.99","0.11","179.99","0.11","","","","","","","","5","P -1","-P 1","2","","","","- C45 H7 F20 N5 O6 -","- C45 H7 F20 N5 O6 -","- C450 H70 F200 N50 O60 -","10","5","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","","0.71073","MoKα","","0.1463","0.0959","","","0.2193","0.2449","","","","","","1.018","","","","has coordinates","214895","2020-10-21","18:00:00",""
"7232705","33.9547","0.0016","8.7071","0.0003","58.8064","0.0013","90","","93.851","0.003","90","","17346.7","1.1","100","0.13","100","0.13","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C45 H7 F20 N5 O6 -","- C45 H7 F20 N5 O6 -","- C720 H112 F320 N80 O96 -","16","8","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","x-ray","0.71073","MoKα","","0.2369","0.1453","","","0.3039","0.3615","","","","","","1.09","","","","has coordinates,has disorder","214895","2020-10-21","18:00:00",""
"7232706","25.788","0.0005","16.3752","0.0003","12.6133","0.0002","90","","90.592","0.002","90","","5326.11","0.17","100","0.11","100","0.11","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C45 H11 F20 N5 O4 -","- C45 H13 F20 N5 O4 -","- C180 H52 F80 N20 O16 -","4","0.5","","Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long","Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01177C","","x-ray","0.71073","MoKα","","0.0755","0.069","","","0.1888","0.1948","","","","","","1.06","","","","has coordinates,has disorder","214895","2020-10-21","18:00:00",""
"7232811","11.5969","0.0005","13.4458","0.0006","15.9778","0.0009","90","","107.103","0.008","90","","2381.2","0.2","150","2","150","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","3,3',6,6'-tetramethoxybianthrone","3,3',6,6'-tetramethoxy-10H,10'H-[9,9'-bianthracenylidene]-10,10'-dione","","- C32 H24 O6 -","- C32 H24 O6 -","- C128 H96 O24 -","4","0.5","","Hirao, Yasukazu; Hamamoto, Yosuke; Nagamachi, Nobuhiro; Kubo, Takashi","Solvent Viscosity-Dependent Isomerization Equilibrium of Tetramethoxy-Substituted Bianthrone","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01836K","","","0.71075","MoKα","","0.0533","0.0399","","","0.1003","0.107","","","","","","1.028","","","","has coordinates","215437","2020-10-21","18:00:00",""
"7232812","25.4848","0.0018","7.819","0.0006","13.9952","0.0011","90","","92.559","0.007","90","","2786","0.4","200","2","200","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","3,3',6,6'-tetramethoxy-[9,9'-bianthracene]-10,10'(9H,9'H)-dione","","- C32 H26 O6 -","- C32 H26 O6 -","- C128 H104 O24 -","4","0.5","","Hirao, Yasukazu; Hamamoto, Yosuke; Nagamachi, Nobuhiro; Kubo, Takashi","Solvent Viscosity-Dependent Isomerization Equilibrium of Tetramethoxy-Substituted Bianthrone","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01836K","","","0.71075","MoKα","","0.0595","0.0454","","","0.1725","0.195","","","","","","0.808","","","","has coordinates","215437","2020-10-21","18:00:00",""
"7232840","10.877","0.013","10.877","0.013","10.877","0.013","90","","90","","90","","1287","3","243","2","243","2","","","","","","","","5","F m -3","-F 2 2 3","202","","","","- C7 H18 B F4 N3 -","- C7 H18 B F3.9996 N3 -","- C28 H72 B4 F15.9984 N12 -","4","0.0416667","","Yunis, Ruhamah; Hollenkamp, Anthony F.; Forsyth, Craig; Doherty, Cara M.; Al-Masri, Danah; Pringle, Jennifer M.","Organic salts utilising the hexamethylguanidinium cation: the influence of the anion on the structural, physical and thermal properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01740B","","","0.71073","MoKα","","0.1168","0.045","","","0.1502","0.1922","","","","","","0.998","","","","has coordinates,has disorder","215602","2020-10-21","18:00:00",""
"7232841","7.9127","0.0008","8.1869","0.0008","8.5091","0.0008","88.249","0.008","63.336","0.01","73.529","0.008","469.37","0.09","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C9 H18 F6 N4 O4 S2 -","- C9 H18 F6 N4 O4 S2 -","- C9 H18 F6 N4 O4 S2 -","1","0.5","","Yunis, Ruhamah; Hollenkamp, Anthony F.; Forsyth, Craig; Doherty, Cara M.; Al-Masri, Danah; Pringle, Jennifer M.","Organic salts utilising the hexamethylguanidinium cation: the influence of the anion on the structural, physical and thermal properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01740B","","","1.54184","CuKα","","0.0898","0.0746","","","0.2215","0.2508","","","","","","1.068","","","","has coordinates,has disorder","215602","2020-10-21","18:00:00",""
"7232842","10.9739","0.0003","10.9739","0.0003","10.9739","0.0003","90","","90","","90","","1321.55","0.06","123","2","123","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","","","- C7 H18 F6 N3 P -","- C7 H18 F6 N3 P -","- C28 H72 F24 N12 P4 -","4","0.166667","","Yunis, Ruhamah; Hollenkamp, Anthony F.; Forsyth, Craig; Doherty, Cara M.; Al-Masri, Danah; Pringle, Jennifer M.","Organic salts utilising the hexamethylguanidinium cation: the influence of the anion on the structural, physical and thermal properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01740B","","","0.71073","MoKα","","0.0407","0.0234","","","0.0479","0.0539","","","","","","1.192","","","","has coordinates,has disorder","215602","2020-10-21","18:00:00",""
"7232843","13.715","0.0003","8.6718","0.0002","15.6538","0.0004","90","","102.306","0.002","90","","1818.99","0.08","253","2","253","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C9 H18 F6 N4 O4 S2 -","- C9 H18 F6 N4 O4 S2 -","- C36 H72 F24 N16 O16 S8 -","4","1","","Yunis, Ruhamah; Hollenkamp, Anthony F.; Forsyth, Craig; Doherty, Cara M.; Al-Masri, Danah; Pringle, Jennifer M.","Organic salts utilising the hexamethylguanidinium cation: the influence of the anion on the structural, physical and thermal properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01740B","","","1.54184","CuKα","","0.0516","0.0433","","","0.1171","0.1254","","","","","","1.041","","","","has coordinates,has disorder","215602","2020-10-21","18:00:00",""
"7232911","16.8912","0.0005","11.897","0.0005","19.6308","0.0007","90","","104.361","0.002","90","","3821.6","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","2-(anthracen-9-yl)thianthrene","","- C26 H16 S2 -","- C26 H16 S2 -","- C208 H128 S16 -","8","1","","Shen, Yue; Liu, Haichao; Cao, Jungang; Zhang, Shitong; Li, Weijun; Yang, Bing","Unusual Temperature-Sensitive Excimer Fluorescence from Discrete π-π Dimer Stacking of Anthracene in a Crystal","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02656H","","","0.71073","MoKα","","0.043","0.0384","","","0.0889","0.0912","","","","","","1.106","","","","has coordinates","216047","2020-10-21","18:00:00",""
"7232988","12.3578","0.0005","19.6171","0.0008","24.1612","0.0009","90","","93.8074","0.0018","90","","5844.3","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C62.71 H57.43 Br2 Cl3.43 N4 O -","- C62.713 H57.426 Br2 Cl3.426 N4 O -","- C250.852 H229.704 Br8 Cl13.704 N16 O4 -","4","1","","Schreck, Maximilian Hubert; Breitschwerdt, Lena; Marciniak, Henning; Holzapfel, Marco; Schmidt, David; Wuerthner, Frank; Lambert, Christoph","fs-ps Exciton dynamics in a stretched tetraphenylsquaraine polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02900A","","","1.54178","CuKα","","0.0413","0.0395","","","0.1133","0.1147","","","","","","1.144","","","","has coordinates,has disorder","216638","2020-10-21","18:00:00",""
"7233041","8.9309","0.0009","6.7591","0.0007","10.8963","0.0011","90","","109.028","0.002","90","","621.81","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.039","0.0332","","","0.0839","0.0863","","","","","","1.089","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233042","8.9363","0.0013","6.7653","0.001","10.9019","0.0016","90","","109.053","0.003","90","","622.99","0.16","118","2","118","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0388","0.0326","","","0.0798","0.0822","","","","","","1.064","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233043","8.9459","0.0009","6.788","0.0007","10.9215","0.001","90","","108.982","0.002","90","","627.14","0.11","217","2","217","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0415","0.0333","","","0.0848","0.0905","","","","","","0.737","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233044","8.9415","0.0009","6.7764","0.0007","10.9128","0.0011","90","","109.007","0.002","90","","625.17","0.11","168","2","168","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0396","0.0326","","","0.0761","0.0788","","","","","","1.001","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233045","8.9401","0.0009","6.778","0.0007","10.9123","0.0011","90","","108.995","0.002","90","","625.24","0.11","184","2","184","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.04","0.0326","","","0.0762","0.0789","","","","","","1.016","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233046","8.936","0.0009","6.7693","0.0007","10.9057","0.0011","90","","109.008","0.002","90","","623.72","0.11","151","2","151","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.04","0.0334","","","0.0792","0.0817","","","","","","1.062","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233047","8.9479","0.0008","6.7968","0.0006","10.9255","0.001","90","","108.967","0.002","90","","628.38","0.1","250","2","250","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0396","0.0324","","","0.0745","0.0772","","","","","","1.076","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233048","8.9566","0.001","6.8133","0.0008","10.9391","0.0012","90","","108.913","0.002","90","","631.51","0.12","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0421","0.0334","","","0.076","0.0794","","","","","","1.037","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233049","8.9369","0.0012","6.7675","0.0009","10.9024","0.0015","90","","109.052","0.003","90","","623.26","0.15","137","2","137","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4 H9 Cl Cu S -","- C4 H9 Cl Cu S -","- C16 H36 Cl4 Cu4 S4 -","4","1","","Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.","Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02891A","","x-ray","0.71073","MoKα","","0.0374","0.0314","","","0.0759","0.078","","","","","","1.085","","","","has coordinates","216916","2020-10-21","18:00:00",""
"7233072","8.6578","0.0003","10.0035","0.0004","11.6371","0.0004","78.764","0.001","75.978","0.001","67.163","0.001","895.44","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H24 N2 O4 -","- C20 H24 N2 O4 -","- C40 H48 N4 O8 -","2","1","","Paul, Mathias; Peckelsen, Katrin; Thomulka, Thomas; Neudoerfl, Joerg; Martens, Jonathan; Berden, Giel; Oomens, Jos; Berkessel, Albrecht; Meijer, Anthony J. H. M.; Schäfer, Mathias","Hydrogen Tunneling Avoided: Enol-Formation From a Charge-tagged Phenyl Pyruvic Acid Derivative Evidenced by Tandem-MS, IR Ion Spectroscopy and Theory","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02316J","","","1.54178","CuKα","","0.0476","0.044","","","0.1248","0.1273","","","","","","1.106","","","","has coordinates","216953","2020-10-21","18:00:00",""
"7233073","10.2439","0.0003","11.9323","0.0003","14.7966","0.0004","72.918","0.001","83.311","0.001","65.747","0.001","1576.24","0.08","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H37 I2 N3 O7 -","- C26 H37 I2 N3 O7 -","- C52 H74 I4 N6 O14 -","2","1","","Paul, Mathias; Peckelsen, Katrin; Thomulka, Thomas; Neudoerfl, Joerg; Martens, Jonathan; Berden, Giel; Oomens, Jos; Berkessel, Albrecht; Meijer, Anthony J. H. M.; Schäfer, Mathias","Hydrogen Tunneling Avoided: Enol-Formation From a Charge-tagged Phenyl Pyruvic Acid Derivative Evidenced by Tandem-MS, IR Ion Spectroscopy and Theory","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02316J","","","1.54178","CuKα","","0.0384","0.0365","","","0.0966","0.0994","","","","","","1.048","","","","has coordinates","216953","2020-10-21","18:00:00",""
"7233098","11.0905","0.0006","10.9922","0.0005","16.1833","0.0008","90","","90","","90","","1972.89","0.17","130","0.1","130","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Imidazolium 2-hydroxybenzoate","","- C10 H10 N2 O3 -","- C10 H10 N2 O3 -","- C80 H80 N16 O24 -","8","1","","Zięba, Sylwia; Dubis, Alina Teresa; Gzella, Andrzej K.; Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Lapinski, Andrzej","Toward a new type of proton conductors based on imidazole and aromatic acids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01888C","","","0.71073","MoKα","","0.0551","0.045","","","0.1132","0.1222","","","","","","1.087","","","","has coordinates","217000","2020-10-21","18:00:00",""
"7233099","8.7106","0.0006","12.3618","0.0006","9.2744","0.0007","90","","111.594","0.008","90","","928.56","0.12","130","0.1","130","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Imidazolium benzoate","","- C10 H10 N2 O2 -","- C10 H10 N2 O2 -","- C40 H40 N8 O8 -","4","1","","Zięba, Sylwia; Dubis, Alina Teresa; Gzella, Andrzej K.; Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Lapinski, Andrzej","Toward a new type of proton conductors based on imidazole and aromatic acids","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP01888C","","","0.71073","MoKα","","0.0489","0.0416","","","0.1035","0.11","","","","","","1.059","","","","has coordinates","217000","2020-10-21","18:00:00",""
"7233189","17.361","0.004","25.237","0.005","7.5371","0.0015","90","","90","","90","","3302.3","1.2","293","2","293","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C19 H18 N2 O3 -","- C19 H18 N2 O3 -","- C152 H144 N16 O24 -","8","1","","Yu, Binhong; Wang, Yi; Wang, Lingrui; Tan, Xiao; Zhang, Yumo; Wang, Kai; Li, Minjie; Zou, Bo; Zhang, Sean Xiao-An","Spontaneous proton transfer in a series of amphoteric molecules under hydrostatic pressure","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02445J","","","0.71073","MoKα","","0.0907","0.0523","","","0.1138","0.1303","","","","","","1.033","","","","has coordinates","217139","2020-10-21","18:00:00",""
"7233235","11.244","0.003","12.415","0.003","32.461","0.009","90","","92.071","0.005","90","","4528","2","173","2","173.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C96 H108 Ni6 S12 -","- C96 H108 Ni6 S12 -","- C192 H216 Ni12 S24 -","2","0.5","","Pembere, Anthony M.; Cui, Chaonan; Anumula, Rajini; Wu, Huiming; An, Pan; Liang, Tongling; Luo, Zhixun","A Hexagonal Ni6 Cluster Protected by 2-Phenylethanethiol for Catalytic Conversion of Toluene to Benzaldehyde","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP02964H","","","0.71073","MoKα","","0.0572","0.0498","","","0.0836","0.0872","","","","","","1.126","","","","has coordinates","217214","2020-10-21","18:00:00",""
"7233312","12.956","0.005","21.353","0.008","13.256","0.005","90","","110.133","0.016","90","","3443","2","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C39 H30 Cl N3 O Os P2 -","- C39 H30 Cl N3 O Os P2 -","- C156 H120 Cl4 N12 O4 Os4 P8 -","4","1","","Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej","Heteroleptic [Os(Cl)(CO)(P^P)(pbi)] complexes bearing bidentate phosphine and 2-(2-pyridyl)benzimidazolate ligands: impact of isomerism on their luminescence properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03416A","","","0.71073","MoKα","","0.0496","0.0292","","","0.0496","0.055","","","","","","1.034","","","","has coordinates","217365","2020-10-21","18:00:00",""
"7233313","23.138","0.003","23.138","0.003","26.906","0.003","90","","90","","90","","14405","3","150","2","150","2","","","","","","","","7","I 41","I 4bw","80","","","","- C40.5 H36 Cl N3 O1.5 Os P2 -","- C40.5 H36 Cl N3 O1.5 Os P2 -","- C648 H576 Cl16 N48 O24 Os16 P32 -","16","2","","Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej","Heteroleptic [Os(Cl)(CO)(P^P)(pbi)] complexes bearing bidentate phosphine and 2-(2-pyridyl)benzimidazolate ligands: impact of isomerism on their luminescence properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03416A","","","0.71073","MoKα","","0.1299","0.0591","","","0.0695","0.0833","","","","","","1.019","","","","has coordinates,has disorder","217365","2020-10-21","18:00:00",""
"7233314","18.17","0.004","11.651","0.002","16.431","0.003","90","","101.198","0.007","90","","3412.2","1.1","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C39 H34 Cl N3 O2 Os P2 -","- C39 H32 Cl N3 O2 Os P2 -","- C156 H128 Cl4 N12 O8 Os4 P8 -","4","1","","Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej","Heteroleptic [Os(Cl)(CO)(P^P)(pbi)] complexes bearing bidentate phosphine and 2-(2-pyridyl)benzimidazolate ligands: impact of isomerism on their luminescence properties","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03416A","","","0.71073","MoKα","","0.1211","0.0731","","","0.1271","0.1451","","","","","","1.051","","","","has coordinates","217365","2020-10-21","18:00:00",""
"7233369","16.6055","0.001","19.9177","0.0014","21.7032","0.0014","90","","90","","90","","7178.2","0.8","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C35 H55 Cl N4 O4 -","- C35 H55 Cl N4 O4 -","- C280 H440 Cl8 N32 O32 -","8","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.0506","0.0364","","","0.0871","0.0944","","","","","","1.017","","","","has coordinates","217508","2020-10-21","18:00:00",""
"7233370","24.8659","0.0006","15.3224","0.0004","20.1555","0.0008","90","","119.374","0.001","90","","6692.1","0.4","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C33 H49 Cl N4 O3 -","- C33 H49 Cl N4 O3 -","- C264 H392 Cl8 N32 O24 -","8","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.0951","0.0588","","","0.1312","0.1499","","","","","","1.032","","","","has coordinates,has disorder","217508","2020-10-21","18:00:00",""
"7233371","29.018","0.0011","15.6456","0.0006","19.7456","0.0007","90","","129.451","0.001","90","","6922.2","0.5","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H52 Br N4 O3 -","- C36 H52 Br N4 O3 -","- C288 H416 Br8 N32 O24 -","8","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.0536","0.0418","","","0.1082","0.1144","","","","","","1.035","","","","has coordinates","217508","2020-10-21","18:00:00",""
"7233372","21.169","0.002","12.0506","0.0011","16.8977","0.0016","90","","97.492","0.006","90","","4273.8","0.7","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C35 H51 Br Cl6 N4 O3 -","- C35 H51 Br Cl6 N4 O3 -","- C140 H204 Br4 Cl24 N16 O12 -","4","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.1528","0.1065","","","0.2674","0.2971","","","","","","1.067","","","","has coordinates,has disorder","217508","2020-10-21","18:00:00",""
"7233373","16.9397","0.0008","19.8774","0.0009","21.6754","0.001","90","","90","","90","","7298.5","0.6","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C35 H55 Br N4 O4 -","- C35 H55 Br N4 O4 -","- C280 H440 Br8 N32 O32 -","8","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.0848","0.0404","","","0.0765","0.0887","","","","","","1.002","","","","has coordinates","217508","2020-10-21","18:00:00",""
"7233374","9.8928","0.0004","34.9965","0.0014","20.5965","0.0008","90","","90.45","0.001","90","","7130.6","0.5","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C68 H104 I2 N8 O7 -","- C68 H104 I2 N8 O7 -","- C272 H416 I8 N32 O28 -","4","1","","Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.","Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03764K","","","0.71073","MoKα","","0.0576","0.0483","","","0.1197","0.1243","","","","","","1.072","","","","has coordinates,has disorder","217508","2020-10-21","18:00:00",""
"7233533","5.8474","0.001","8.9093","0.0015","11.586","0.002","99.477","0.007","93.462","0.007","107.504","0.008","563.89","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","(+/-)-Synephrine Succinic Acid (1:0.5) Salt","(+/-)-Synephrine Succinic Acid (1:0.5) Salt","","- C11 H16 N O4 -","- C11 H16 N O4 -","- C22 H32 N2 O8 -","2","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.0975","0.0604","","","0.1445","0.1628","","","","","","1.044","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233534","13.045","0.002","5.6577","0.0008","16.169","0.003","90","","107.412","0.017","90","","1138.7","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(+/-)-Synephrine Fumaric Acid (1:0.5) Salt","(+/-)-Synephrine Fumaric Acid (1:0.5) Salt","","- C11 H15 N O4 -","- C11 H15 N O4 -","- C44 H60 N4 O16 -","4","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71073","MoKα","","0.156","0.0874","","","0.1534","0.1897","","","","","","1.073","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233535","17.704","0.007","6.2","0.003","21.99","0.01","90","","98.751","0.011","90","","2385.6","1.8","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(+/-)-Synephrine Glutaric acid (1:0.5) Salt","(+/-)-Synephrine Glutaric acid (1:0.5) Salt","","- C23 H34 N2 O8 -","- C23 H34 N2 O8 -","- C92 H136 N8 O32 -","4","0.5","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.0549","0.0451","","","0.1162","0.1203","","","","","","0.994","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233536","28.0334","0.0019","5.4264","0.0002","18.2828","0.001","90","","99.968","0.007","90","","2739.2","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(+/-)-Synephrine adipic acid (1:0.5) Salt Monohydrate","(+/-)-Synephrine adipic acid (1:0.5) Salt Monohydrate","","- C12 H20 N O5 -","- C12 H20 N O5 -","- C96 H160 N8 O40 -","8","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.1202","0.0674","","","0.158","0.1842","","","","","","1.042","","","","has coordinates,has disorder","217820","2020-10-21","18:00:00",""
"7233537","12.997","0.007","7.236","0.004","12.376","0.006","90","","116.81","0.02","90","","1038.8","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(+/-)-Synephrine Oxalic Acid (1:0.5) Salt","(+/-)-Synephrine Oxalic Acid (1:0.5) Salt","","- C10 H14 N O4 -","- C10 H14 N O4 -","- C40 H56 N4 O16 -","4","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.1247","0.0719","","","0.181","0.2064","","","","","","1.04","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233538","8.869","0.005","12.103","0.006","9.009","0.004","90","","113.4","0.008","90","","887.5","0.8","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(+/-)-Synephrine","(+/-)-Synephrine","","- C9 H13 N O2 -","- C9 H13 N O2 -","- C36 H52 N4 O8 -","4","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.0877","0.0508","","","0.1217","0.1363","","","","","","0.998","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233539","28.333","0.01","5.241","0.0015","18.325","0.006","90","","100.435","0.005","90","","2676.1","1.5","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(+/-)-Synephrine adipic acid (1:0.5) Salt monolhydrate","(+/-)-Synephrine adipic acid (1:0.5) Salt monolhydrate","","- C12 H20 N O5 -","- C12 H20 N O5 -","- C96 H160 N8 O40 -","8","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71075","MoKα","","0.0555","0.0453","","","0.1166","0.1209","","","","","","1.004","","","","has coordinates,has disorder","217820","2020-10-21","18:00:00",""
"7233540","5.7487","0.0003","8.9795","0.0005","11.6493","0.0006","100.209","0.005","90.688","0.004","106.188","0.005","567.16","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Synephrine-DL-Malic acid 1:0.5 salt","","","- C11 H15.5 N O4.5 -","- C11 H15.5 N O4.5 -","- C22 H31 N2 O9 -","2","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71073","MoKα","","0.0948","0.0703","","","0.1675","0.1913","","","","","","1.042","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233541","9.5357","0.0003","11.1714","0.0003","11.4964","0.0003","89.067","0.002","70.401","0.003","79.552","0.002","1133.28","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Synephrine-DL-Tartaric acid 2:1 salt","","","- C22 H32 N2 O10 -","- C22 H32 N2 O10 -","- C44 H64 N4 O20 -","2","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71073","MoKα","","0.0612","0.0495","","","0.1182","0.1287","","","","","","1.029","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233542","5.6127","0.0004","9.3029","0.0007","11.6456","0.0006","101.243","0.005","91.903","0.005","105.888","0.006","571.19","0.07","293","2","293","2","","","","","","","","4","P 1","P 1","1","(+/-) Synephrine L-tarataric acid salt (2:1)","","","- C22 H32 N2 O10 -","- C22 H32 N2 O10 -","- C22 H32 N2 O10 -","1","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71073","MoKα","","0.0607","0.0481","","","0.1082","0.1227","","","","","","1.037","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7233543","15.4695","0.0012","11.6758","0.0005","15.9648","0.001","90","","112.858","0.008","90","","2657.1","0.3","293","2","293","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","(+/-)Synephrine Terephthalic acid (1:0.5) monohydrate","","","- C13 H18 N O5 -","- C13 H18 N O5 -","- C104 H144 N8 O40 -","8","1","","Dash, Sibananda G.; Thakur, Tejender S.","Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP03164B","","","0.71073","MoKα","","0.0863","0.057","","","0.136","0.1606","","","","","","1.049","","","","has coordinates","217820","2020-10-21","18:00:00",""
"7234232","3.8415","0.0003","7.627","0.0007","18.9474","0.0017","90.79","0.003","90.292","0.003","93.35","0.003","554.13","0.08","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H16 N4 S6 -","- C22 H16 N4 S6 -","- C22 H16 N4 S6 -","1","0.5","","Kiyota, Yasuhiro; Jeon, Ie-Rang; Jeannin, olivier; Beau, Maxime; Kawamoto, Tadashi; Alemany, Pere; Canadell, Enric; Mori, Takehiko; Fourmigue, Marc","Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents","Physical Chemistry Chemical Physics","2019","","","","","10.1039/C9CP04320A","","x-ray","0.71073","MoKα","","0.0442","0.0377","","","0.0874","0.0905","","","","","","1.133","","","","has coordinates","218905","2020-10-21","18:00:00",""
"7242073","10.0026","0.0007","10.14","0.0009","10.8176","0.001","108.089","0.008","96.421","0.007","92.493","0.006","1032.86","0.16","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C17 H23 Cl3 N2 O5 -","- C17 H23 Cl3 N2 O5 -","- C34 H46 Cl6 N4 O10 -","2","1","","Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane","A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06312F","","x-ray","1.54184","CuKα","","0.0596","0.0459","","","0.1053","0.1138","","","","","","1.027","","","","has coordinates","260947","2021-01-14","04:54:27",""
"7242074","18.9606","0.0002","14.2438","0.0002","25.8792","0.0003","90","","90.02","0.001","90","","6989.22","0.15","200","2","200","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C30 H44 N4 O13.5 -","- C30 H44 N4 O13.5 -","- C240 H352 N32 O108 -","8","1","","Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane","A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06312F","","x-ray","1.54184","CuKα","","0.0492","0.0462","","","0.1234","0.127","","","","","","1.089","","","","has coordinates,has disorder","260947","2021-01-14","04:54:30",""
"7242075","14.92326","0.00018","8.57252","0.00008","15.64663","0.00018","90","","94.0935","0.0011","90","","1996.57","0.04","150","0.1","150","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H30 N2 O9 -","- C16 H30 N2 O9 -","- C64 H120 N8 O36 -","4","1","","Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane","A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06312F","","x-ray","1.54184","CuKα","","0.038","0.0344","","","0.1251","0.1325","","","","","","1.106","","","","has coordinates","260947","2021-01-14","04:54:30",""
"7242076","7.9743","0.0004","17.9548","0.0007","10.8807","0.0004","90","","108.121","0.004","90","","1480.6","0.11","150","0.1","150","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H19 N O5 -","- C15 H19 N O5 -","- C60 H76 N4 O20 -","4","1","","Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane","A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06312F","","x-ray","1.54184","CuKα","","0.0556","0.0415","","","0.1173","0.1314","","","","","","0.873","","","","has coordinates","260947","2021-01-14","04:54:30",""
"7242165","12.1101","0.0015","15.0255","0.0018","15.7251","0.0019","75.136","0.001","67.643","0.001","87.203","0.002","2553.9","0.5","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C58 H55 Cl2 Cu2 N9 O4 -","- C58 H51 Cl2 Cu2 N9 O4 -","- C116 H102 Cl4 Cu4 N18 O8 -","2","1","","Velasco, Lucia; Llanos, Leonel; Levin, Pedro; Vega, Andres; Yu, Jin; Zhang, Xiaoyi; Lemus, Luis A.; Aravena, Daniel; Moonshiram, Dooshaye","Structure and Excited-State Dynamics of Dimeric Copper(I) photosensitizers Investigated by Time-resolved X-ray and Optical Transient Absorption Spectroscopy","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06080A","","","0.71073","MoKα","","0.0682","0.0498","","","0.141","0.1589","","","","","","1.026","","","","has coordinates","261212","2021-01-26","04:39:09",""
"7242258","13.6976","0.0002","15.5866","0.0003","28.4803","0.0005","90","","91.167","0.001","90","","6079.25","0.18","170","1","170","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H39 N3 O9 -","- C27 H39 N3 O9 -","- C216 H312 N24 O72 -","8","2","","Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick","Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06128J","","","1.54178","CuKα","","0.0632","0.055","","","0.1488","0.1565","","","","","","1.037","","","","has coordinates","261909","2021-02-12","05:08:31",""
"7242259","18.2873","0.0003","18.2873","0.0003","18.2873","0.0003","90","","90","","90","","6115.74","0.17","200","1","200","1","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- C27 H39 N3 O9 -","- C27 H39 N3 O9 -","- C216 H312 N24 O72 -","8","0.333333","","Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick","Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06128J","","","1.54178","CuKα","","0.0462","0.0406","","","0.1045","0.1098","","","","","","1.031","","","","has coordinates","261909","2021-02-12","05:08:32",""
"7242260","14.0149","0.0016","7.6562","0.0009","18.38","0.002","90","","101.242","0.004","90","","1934.3","0.4","296","2","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Sulfonamide chalcone","(E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one","","- C21 H16 N2 O5 S -","- C21 H16 N2 O5 S -","- C84 H64 N8 O20 S4 -","4","1","","Custodio, Jean; d'Oliveira, Giulio Demetrius Creazo; Gotardo, Fernando; Cocca, Leandro; Boni, Leonardo De; Perez, Caridad; Napolitano, Hamilton; Osório, Francisco; Valverde, Clodoaldo","Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06469F","","","0.71073","MoKα","","0.0857","0.0528","","","0.1066","0.1193","","","","","","1.047","","","","has coordinates","261910","2021-02-12","05:09:03",""
"7242414","22.969","0.001","8.1561","0.0003","8.6458","0.0003","90","","100.575","0.004","90","","1592.17","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H42 O8 S2 -","- C34 H42 O8 S2 -","- C68 H84 O16 S4 -","2","0.5","","Guilbert, Anne A. Y.; Parr, Zachary S.; Kreouzis, Theo; Woods, Duncan J.; Sprick, Reiner Sebastian; Abrahams, I.; Nielsen, Christian; Zbiri, Mohamed","Effect of substituting non-polar chains with polar chains on the structural dynamics of small organic molecule and polymer semiconductors","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00670C","","","1.54184","CuKα","","0.0584","0.0488","","","0.1287","0.1337","","","","","","1.083","","","","has coordinates,has disorder","263060","2021-03-16","05:02:46",""
"7242513","7.5763","0.0008","8.5961","0.0009","10.7211","0.001","100.721","0.003","99.964","0.003","91.329","0.004","674.59","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H10 F3 N3 O4 -","- C12 H10 F3 N3 O4 -","- C24 H20 F6 N6 O8 -","2","1","","Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L.","Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00793A","","","0.71073","MoKα","","0.052","0.0425","","","0.1098","0.1163","","","","","","1.068","","","","has coordinates","263288","2021-03-24","05:15:49",""
"7242514","11.1754","0.0005","10.0868","0.0004","23.6466","0.001","90","","101.827","0.0019","90","","2608.95","0.19","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H10 F3 N3 O4 -","- C12 H10 F3 N3 O4 -","- C96 H80 F24 N24 O32 -","8","1","","Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L.","Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00793A","","","0.71073","MoKα","","0.0457","0.0371","","","0.0924","0.0976","","","","","","1.06","","","","has coordinates","263288","2021-03-24","05:15:50",""
"7242535","16.7906","0.0007","16.7906","0.0007","24.3807","0.001","90","","90","","120","","5952.6","0.4","100","2","100","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","[Mn3]2ppmd","","- C93 H93 Cl26 Mn6 N15 O28 -","- C87 H81 Cl14 Mn6 N15 O27.9998 -","- C174 H162 Cl28 Mn12 N30 O55.9996 -","2","0.166667","","Christou, George; Wernsdorfer, Wolfgang; Ghosh, Tuhin; Abboud, Khalil A.; Marbey, Jonathan; Hill, Stephen","Exchange-biased Quantum Tunnelling of Magnetization in a [Mn3]2 Dimer of Single-Molecule Magnets with Rare Ferromagnetic Inter-Mn3 Coupling","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06611G","","","0.71073","MoKα","","0.0665","0.0421","","","0.1037","0.1112","","","","","","1.04","","","","has coordinates,has disorder","263349","2021-03-26","05:15:54",""
"7242619","18.7765","0.0012","5.7331","0.0004","17.6642","0.001","90","","107.791","0.007","90","","1810.6","0.2","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H20 O2 S -","- C22 H20 O2 S -","- C88 H80 O8 S4 -","4","1","","Yakali, Gul","Examination of Aggregation Induced Enhanced Emission in a Propeller Shaped Chiral- Nonconjugated Blue Emitter from Restricted Intramolecular Rotation and J Type π⋯π Stacking Interactions","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06690G","","x-ray","0.71073","MoKα","","0.0588","0.0416","","","0.0876","0.0975","","","","","","1.02","","","","has coordinates","263997","2021-04-09","03:53:10",""
"7242715","18.0128","0.001","27.5447","0.0016","7.2185","0.0003","90","","90","","90","","3581.5","0.3","200","","200","","","","","","","","","3","I b a 2","I 2 -2c","45","","","","- C52 H36 N2 -","- C52 H36 N2 -","- C208 H144 N8 -","4","0.5","","Sukegawa, Yoshihito; Sato, Kaito; Fujiwara, Wataru; Katagiri, Hiroshi; Yokoyama, Daisuke","Effect of the conformer distribution on the properties of amorphous organic semiconductor films for organic light-emitting diodes","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00892G","","","0.71073","MoKα","","0.0906","0.0637","","","0.1495","0.1668","","","","","","1.039","","","","has coordinates","264511","2021-04-25","03:43:32",""
"7242746","31.5211","0.0004","14.7867","0.0002","33.4555","0.0005","90","","112.551","0.002","90","","14401.1","0.4","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C47 H41 N3 O2 -","- C47 H41 N3 O2 -","- C752 H656 N48 O32 -","16","4","","Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.","Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP01125A","","","1.54178","CuKα","","0.0891","0.0783","","","0.2115","0.2221","","","","","","1.036","","","","has coordinates","264850","2021-05-05","03:44:46",""
"7242747","21.61054","0.00014","13.8187","0.00007","28.98487","0.00019","90","","110.27","0.0007","90","","8119.7","0.09","100","2","293","2","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C51 H49 N3 O2 -","- C51 H49 N3 O2 -","- C408 H392 N24 O16 -","8","4","","Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.","Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP01125A","","","1.54178","CuKα","","0.1892","0.1861","","","0.4471","0.4545","","","","","","2.096","","","","has coordinates,has disorder","264850","2021-05-05","03:44:47",""
"7242790","11.5075","0.0004","12.0506","0.0006","19.3113","0.001","76.208","0.005","84.833","0.004","85.902","0.003","2586.7","0.2","140","2","140.1","0.8","","","","","","","","5","P -1","-P 1","2","","","","- C74 H154 Mo12 N8 O36 -","- C74 H154 Mo12 N8 O36 -","- C74 H154 Mo12 N8 O36 -","1","0.5","","Al-Yasari, Ahmed; El Moll, Hani; Purdy, Ryan; Vincent, Kevin B.; Spence, Philip; Malval, Jean-Pierre; Fielden, John","Optical, Third Order Non-Linear Optical and Electrochemical Properties of Dipolar, Centrosymmetric and C2v Organoimido Polyoxometalate Derivatives","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D0CP06610A","","","0.71073","MoKα","","0.2043","0.0877","","","0.1432","0.1956","","","","","","0.966","","","","has coordinates","265053","2021-05-08","03:44:49",""
"7242805","8.083","0.0003","9.0956","0.0003","15.0054","0.0006","82.8035","0.0014","80.0928","0.0013","71.2636","0.0012","1026.25","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H34 Cl8 N4 O6 -","- C40 H34 Cl8 N4 O6 -","- C40 H34 Cl8 N4 O6 -","1","0.5","","Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.","A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00956G","","","0.71073","MoKα","","0.0382","0.0335","","","0.0869","0.0899","","","","","","1.062","","","","has coordinates","265084","2021-05-11","03:48:17",""
"7242806","8.8026","0.0003","8.8626","0.0003","29.7363","0.001","83.6323","0.001","85.5987","0.0013","89.666","0.0012","2298.73","0.13","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H18 Cl4 N2 O5 -","- C22 H18 Cl4 N2 O5 -","- C88 H72 Cl16 N8 O20 -","4","2","","Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.","A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00956G","","","0.71073","MoKα","","0.0606","0.0525","","","0.1188","0.1222","","","","","","1.106","","","","has coordinates","265084","2021-05-11","03:48:18",""
"7242807","8.1544","0.0002","8.9059","0.0002","14.8899","0.0004","81.5113","0.0008","81.5921","0.0008","70.0821","0.0007","1000.15","0.04","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H32 Cl8 N4 O6 -","- C40 H32 Cl8 N4 O6 -","- C40 H32 Cl8 N4 O6 -","1","0.5","","Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.","A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00956G","","","0.71073","MoKα","","0.0282","0.0262","","","0.0629","0.0639","","","","","","1.065","","","","has coordinates","265084","2021-05-11","03:48:18",""
"7242808","12.6233","0.0009","13.3497","0.0009","16.0081","0.0011","103.462","0.003","100.435","0.003","113.091","0.002","2298.7","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H38 Cl8 N4 O6 -","- C42 H38 Cl8 N4 O6 -","- C84 H76 Cl16 N8 O12 -","2","1","","Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.","A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00956G","","","0.71073","MoKα","","0.0784","0.0427","","","0.0993","0.111","","","","","","1.057","","","","has coordinates","265084","2021-05-11","03:48:18",""
"7242809","7.9812","0.0004","32.6965","0.0016","14.5964","0.0007","90","","91.2751","0.0016","90","","3808.1","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C36 H30 Cl8 N4 O3 -","- C36 H30 Cl8 N4 O3 -","- C144 H120 Cl32 N16 O12 -","4","1","","Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.","A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00956G","","","0.71073","MoKα","","0.07","0.0657","","","0.1193","0.1209","","","","","","1.316","","","","has coordinates","265084","2021-05-11","03:48:18",""
"7242952","14.3621","0.0011","24.1237","0.0015","27.1906","0.0018","90","","98.023","0.007","90","","9328.4","1.1","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C86 H86 N36 O20 -","- C86 H86 N36 O20 -","- C172 H172 N72 O40 -","2","0.5","","Higginbotham, Heather; Maniam, Subashani; Hsia, Tina; Isaacs, Lyle D.; Langford, Steven J.; Bell, Toby D. M.","Self-assembled, optically-active {naphthalene diimide}U{cucurbit[8]uril} ensembles in an aqueous environment","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP00659B","","","0.71073","MoKα","","0.1844","0.133","","","0.3416","0.3728","","","","","","0.985","","","","has coordinates","265702","2021-06-03","04:14:29",""
"7243264","9.4525","0.0001","11.1197","0.0002","14.5433","0.0001","97.639","0.004","108.409","0.004","106.008","0.003","1352.99","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H26 N4 O4 -","- C30 H26 N4 O4 -","- C60 H52 N8 O8 -","2","1","","Witte, Felix; Rietsch, Philipp; Nirmalananthan-Budau, Nithiya; Weigert, Florian; Götze, Jan Phillip; Resch-Genger, Ute; Eigler, Siegfried; Paulus, Beate","Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02534A","","","1.54178","CuKα","","0.0678","0.0495","","","0.1144","0.1237","","","","","","1.036","","","","has coordinates","267731","2021-07-24","04:06:26",""
"7243365","23.5031","0.0007","14.9393","0.0004","33.0899","0.001","90","","106.97","0.003","90","","11112.6","0.6","150","","150","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","ZnSALAMPY","","- C60 H56 N8 O12 Zn4 -","- C60 H56 N8 O12 Zn4 -","- C480 H448 N64 O96 Zn32 -","8","1","","Dasgupta, Souradip; Banerjee, Shrobona; Das, Sharmistha; Datta, Anindya","From fluorogen to fluorophore by elucidation and suppression of ultrafast excited state processes of a Schiff base","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02540F","","x-ray","0.71073","MoKα","","0.0901","0.0548","","","0.1375","0.1697","","","","","","1.029","","","","has coordinates","268045","2021-08-12","01:06:10",""
"7243366","27.9433","0.0017","13.2179","0.0008","31.7637","0.0017","90","","107.063","0.002","90","","11215.6","1.1","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54 H56 Cl2 N7 O17 Zn2 -","- C54 H56 Cl2 N8 O16 Zn2 -","- C432 H448 Cl16 N64 O128 Zn16 -","8","1","","Dasgupta, Souradip; Banerjee, Shrobona; Das, Sharmistha; Datta, Anindya","From fluorogen to fluorophore by elucidation and suppression of ultrafast excited state processes of a Schiff base","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02540F","","","0.71073","MoKα","","0.0878","0.0622","","","0.1607","0.1782","","","","","","1.099","","","","has coordinates","268045","2021-08-12","01:06:10",""
"7243370","6.5253","0.0016","11.9","0.003","13.029","0.003","90","","100.248","0.006","90","","995.6","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C9 H10 B F2 N O3 -","- C9 H10 B F2 N O3 -","- C36 H40 B4 F8 N4 O12 -","4","1","","Wang, Huayi; Schrage, Briana; Takematsu, Kana; Ziegler, Christopher","Photophysical properties of a boron analogue of coumarin","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02386A","","","0.71073","MoKα","","0.0661","0.0428","","","0.0937","0.1042","","","","","","1.054","","","","has coordinates","268062","2021-08-13","01:01:55",""
"7243395","10.9523","0.0003","11.63","0.0004","12.6749","0.0004","63.886","0.003","66.66","0.003","86.853","0.002","1316.98","0.09","99.99","0.1","99.99","0.1","","","","","","","","6","P 1","P 1","1","","","","- C43 H80 Cr K2 N6 O17 -","- C43 H80 Cr K2 N6 O17 -","- C43 H80 Cr K2 N6 O17 -","1","1","","Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao","Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP01592C","","x-ray","1.54184","CuKα","","0.0526","0.0465","","","0.1313","0.1362","","","","","","1.048","","","","has coordinates","268132","2021-08-19","00:45:11",""
"7243396","10.884","0.0003","11.6242","0.0003","12.7269","0.0003","64.679","0.002","68.734","0.002","88.596","0.002","1339.97","0.07","100","0.1","100","0.1","","","","","","","","6","P 1","P 1","1","","","","- C41 H72 K2 Mo N4 O17 -","- C41 H72 K2 Mo N4 O17 -","- C41 H72 K2 Mo N4 O17 -","1","1","","Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao","Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP01592C","","x-ray","1.54184","CuKα","","0.0317","0.0315","","","0.0827","0.0829","","","","","","1.034","","","","has coordinates","268132","2021-08-19","00:45:11",""
"7243496","52.556","0.003","3.8744","0.0003","24.2104","0.0014","90","","103.315","0.003","90","","4797.3","0.5","262","","262","","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C16 H11 N O2 -","- C16 H11 N O2 -","- C256 H176 N16 O32 -","16","4","","Ikeda, Kazuho; Yoo, Dongho; Nishikawa, Ryu; Kawamoto, Tadashi; Mori, Takehiko","Charge injected proton transfer in indigo derivatives","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03364F","","","1.54187","CuKα","","0.1551","0.1152","","","0.2868","0.35","","","","","","1.043","","","","has coordinates","269057","2021-09-09","00:45:21",""
"7243523","21.023","0.002","21.023","","30.595","0.003","90","","90","","120","","11710.4","1.6","150","","150","","","","","","","","synthesis as described","5","R -3 :H","-R 3","148","","","","- C84 H54 N16 O6 S3 -","- C84 H54 N16 O6 S3 -","- C504 H324 N96 O36 S18 -","6","0.333333","","Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric","Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03346H","","x-ray","0.71073","MoKα","","0.0922","0.0611","","","0.146","0.1641","","","","","","1.008","","","","has coordinates","269160","2021-09-16","00:33:55",""
"7243524","10.7358","0.0005","9.7979","0.0004","13.1395","0.0004","90","","93.928","0.003","90","","1378.87","0.1","140","2","140","2","","","","","","","synthesis as described","3","P 1 2/a 1","-P 2ya","13","","","","- C34 H15 N9 -","- C34 H15 N9 -","- C68 H30 N18 -","2","0.5","","Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric","Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03346H","","x-ray","0.71073","MoKα","","0.0812","0.0474","","","0.0968","0.1149","","","","","","1.009","","","","has coordinates","269160","2021-09-16","00:33:56",""
"7243525","12.2334","0.001","16.0882","0.0015","18.7919","0.0016","107.984","0.003","97.849","0.003","90.566","0.003","3479.5","0.5","150","","150","","","","","","","","synthesis as described","5","P -1","-P 1","2","","","","- C77 H76 N10 O4 S2 -","- C77 H76 N10 O4 S2 -","- C154 H152 N20 O8 S4 -","2","1","","Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric","Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03346H","","x-ray","0.71073","MoKα","","0.0804","0.0539","","","0.1269","0.145","","","","","","1.009","","","","has coordinates,has disorder","269160","2021-09-16","00:33:56",""
"7243527","17.1434","0.0016","14.9459","0.0014","18.1606","0.0017","90","","90","","90","","4653.2","0.8","100","","100","","","","","","","","","7","P b c a","-P 2ac 2ab","61","","[Mo(CO)2(NO)(iPr3tacn)]PF6","","- C17 H33 F6 Mo N4 O3 P -","- C17 H33 F6 Mo N4 O3 P -","- C136 H264 F48 Mo8 N32 O24 P8 -","8","1","","Gessner, Niklas; Bäck, Anna Karina; Knorr, Johannes; Nagel, Christoph; Marquetand, Philipp; Schatzschneider, Ulrich; González, Leticia; Nuernberger, Patrick","Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03514B","","","0.71073","MoKα","","0.0304","0.0223","","","0.0469","0.0536","","","","","","1.0102","","","","has coordinates,has disorder","269172","2021-09-17","00:36:34",""
"7243614","8.8726","0.0006","12.5498","0.0008","25.9772","0.0017","92.616","0.003","97.874","0.003","100.725","0.003","2807.7","0.3","150","2","149.99","","","","","","","","","5","P -1","-P 1","2","T4","","","- C30 H19 P S6 Se -","- C30 H19 P S6 Se -","- C120 H76 P4 S24 Se4 -","4","2","","Yang, Zi; Zhang, Zhikai; Xue, CeCe; Yang, Kai; Gao, Rong; Yu, Na; Ren, Yi","Excited-State Engineering of Oligothiophenes via Phosphorus Chemistry towards Strong Fluorescent Materials","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03737D","","","0.71073","MoKα","","0.0742","0.0516","","","0.13","0.1461","","","","","","1.004","","","","has coordinates,has disorder","269307","2021-09-25","01:06:04",""
"7243726","15.8195","0.0017","4.6302","0.0005","26.812","0.003","90","","100.182","0.002","90","","1933","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,1,3-benzothiadiazole","","","- C45 H38 Br2 N7 O2 S0.5 -","- C45 H38 Br2 N7 O2 S0.5 -","- C90 H76 Br4 N14 O4 S -","2","0.5","","Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.","Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03000K","","x-ray","0.71073","MoKα","","0.0628","0.0414","","","0.0818","0.0899","","","","","","1.071","","","","has coordinates,has disorder","269895","2021-10-12","00:57:55",""
"7243727","15.782","0.005","4.6143","0.0015","26.78","0.009","90","","100.354","0.005","90","","1918.4","1.1","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,5-dichlorobenzoquinone","","","- C43.88 H36.62 Br2 Cl0.62 N6 O2.62 -","- C43.872 H36.624 Br2 Cl0.624 N6 O2.624 -","- C87.744 H73.248 Br4 Cl1.248 N12 O5.248 -","2","0.5","","Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.","Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03000K","","x-ray","0.71073","MoKα","","0.0959","0.0514","","","0.0999","0.1137","","","","","","1.052","","","","has coordinates","269895","2021-10-12","00:57:56",""
"7243728","15.871","0.003","4.6048","0.001","26.839","0.006","90","","100.177","0.004","90","","1930.6","0.7","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and iodine","","","- C42 H36 Br2 I0.69 N6 O2 -","- C42 H36 Br2 I0.6848 N6 O2 -","- C84 H72 Br4 I1.3696 N12 O4 -","2","0.5","","Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.","Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03000K","","x-ray","0.71073","MoKα","","0.0727","0.051","","","0.1045","0.1139","","","","","","1.123","","","","has coordinates","269895","2021-10-12","00:57:56",""
"7243742","19.554","0.004","22.055","0.004","15.394","0.003","90","","117.07","0.03","90","","5912","3","200","","200","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C54 H62 Cl6 F6 Ir N6 O4 P -","- C54 H62 Cl6 F6 Ir N6 O4 P -","- C216 H248 Cl24 F24 Ir4 N24 O16 P4 -","4","0.5","","Martínez-Vollbert, Emiliano; Philouze, Christian; Gautier-Luneau, Isabelle; Moreau, Yohann; Lanoë, Pierre-Henri; Loiseau, Frederique","Study of a phosphorescent cationic iridium(III) complex displaying blue shift in crystals","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03341G","","x-ray","0.71073","MoKα","","0.0362","0.0265","","","0.0645","0.0742","","","","","","1.167","","","","has coordinates,has disorder","269966","2021-10-15","01:06:23",""
"7243834","7.1986","0.0018","7.591","0.0018","28.718","0.007","84.702","0.017","89.324","0.018","80.32","0.02","1540.3","0.7","100","1","100","1","","","","","","","","4","P 1","P 1","1","","","","- C30 H49 N5 O4 -","- C30 H49 N5 O4 -","- C60 H98 N10 O8 -","2","2","","Polacchi, Luca; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence","Enhanced mechano-responsive fluorescence in polydiacetylene thin films through functionalization with tetrazine dyes: photopolymerization, energy transfer and AFM coupled to fluorescence microscopy studies","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03458H","","","1.54178","CuKα","","0.3944","0.1715","","","0.2919","0.395","","","","","","0.984","","","","has coordinates","270297","2021-11-04","01:59:59",""
"7243845","8.7755","0.0009","4.8774","0.0005","72.679","0.008","90","","90","","90","","3110.8","0.6","100","","100.15","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C32 H63 N O3 -","- C32 H63 N O3 -","- C128 H252 N4 O12 -","4","1","","Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.","Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03704H","","","0.71073","MoKα","","0.0822","0.0685","","","0.1784","0.1851","","","","","","1.081","","","","has coordinates","270322","2021-11-05","02:07:41",""
"7243846","135.24","0.03","4.8798","0.0011","8.7392","0.0019","90","","91.27","0.003","90","","5766","2","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C29 H55 N O3 -","- C29 H57 N O3 -","- C232 H456 N8 O24 -","8","1","","Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.","Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03704H","","","0.71073","MoKα","","0.1339","0.1301","","","0.3172","0.3186","","","","","","1.108","","","","has coordinates","270322","2021-11-05","02:07:48",""
"7243847","144.31","0.03","4.888","0.0011","8.748","0.002","90","","91.444","0.003","90","","6169","2","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C31 H61 N O3 -","- C31 H61 N O3 -","- C248 H488 N8 O24 -","8","1","","Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.","Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03704H","","","0.71073","MoKα","","0.069","0.0658","","","0.1742","0.1763","","","","","","1.183","","","","has coordinates","270322","2021-11-05","02:07:51",""
"7243848","68.97","0.04","4.852","0.003","8.906","0.005","90","","92.787","0.009","90","","2977","3","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H3.93 N0.07 O0.2 -","- C2 H3.93333 N0.0666667 O0.2 -","- C120 H236 N4 O12 -","60","15","","Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.","Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03704H","","","0.71073","MoKα","","0.1929","0.1433","","","0.2996","0.3252","","","","","","1.082","","","","has coordinates","270322","2021-11-05","02:08:01",""
"7243849","143.4","0.02","4.8764","0.0007","8.7342","0.0013","90","","91.137","0.002","90","","6106.4","1.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C31 H60 N O3 -","- C31 H61 N O3 -","- C248 H488 N8 O24 -","8","1","","Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.","Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP03704H","","","0.71073","MoKα","","0.1223","0.1189","","","0.2641","0.2655","","","","","","1.18","","","","has coordinates","270322","2021-11-05","02:08:04",""
"7243897","9.1817","0.0005","13.0615","0.0007","15.0182","0.0008","96.107","0.002","92.85","0.002","104.079","0.002","1731.72","0.16","150","2","150","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H29 Eu N2 O6 S3 -","- C36 H29 Eu N2 O6 S3 -","- C72 H58 Eu2 N4 O12 S6 -","2","1","","Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.","Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02951G","","","0.71073","MoKα","","0.0508","0.0484","","","0.1215","0.1233","","","","","","1.053","","","","has coordinates","270594","2021-11-11","02:06:51",""
"7243898","9.4489","0.0007","13.2007","0.0011","14.8576","0.0011","90.152","0.004","94.059","0.003","102.044","0.003","1807.6","0.2","150","2","150","","","","","","","","","7","P -1","-P 1","2","","","","- C36 H23 Eu F6 N2 O6 S3 -","- C36 H22.671 Eu F6 N2 O6 S3 -","- C72 H45.342 Eu2 F12 N4 O12 S6 -","2","1","","Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.","Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02951G","","","0.71073","MoKα","","0.0968","0.064","","","0.1188","0.131","","","","","","1.016","","","","has coordinates,has disorder","270594","2021-11-11","02:06:58",""
"7243899","20.6112","0.0006","17.9832","0.0005","25.1758","0.0008","90","","90","","90","","9331.5","0.5","120","2","120","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C42 H20 Eu F21 N2 O6 S3 -","- C42 H20 Eu F21 N2 O6 S3 -","- C336 H160 Eu8 F168 N16 O48 S24 -","8","1","","Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.","Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02951G","","","0.71073","MoKα","","0.0778","0.0704","","","0.1583","0.1631","","","","","","1.1","","","","has coordinates,has disorder","270594","2021-11-11","02:07:14",""
"7243900","9.8914","0.0005","10.6986","0.0005","38.1886","0.0018","90","","89.992","0.002","90","","4041.3","0.3","296.15","","296.15","","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C39 H26 Eu F9 N2 O7 S3 -","- C39 H25.5 Eu F9 N2 O7 S3 -","- C156 H102 Eu4 F36 N8 O28 S12 -","4","2","","Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.","Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02951G","","","0.71073","MoKα","","0.0709","0.0556","","","0.0914","0.0965","","","","","","1.105","","","","has coordinates,has disorder","270594","2021-11-11","02:07:21",""
"7243901","15.2499","0.0008","15.6839","0.0008","22.6048","0.0011","78.939","0.001","89.664","0.001","79.532","0.001","5215.5","0.5","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C45 H20 Eu F27 N2 O6 S3 -","- C45 H20 Eu F27 N2 O6 S3 -","- C180 H80 Eu4 F108 N8 O24 S12 -","4","2","","Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.","Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series","Physical Chemistry Chemical Physics","2021","","","","","10.1039/D1CP02951G","","","0.71073","MoKα","","0.0999","0.0745","","","0.1831","0.2021","","","","","","0.997","","","","has coordinates,has disorder","270594","2021-11-11","02:07:22",""
"7244315","9.5605","0.0002","15.8753","0.0003","31.531","0.002","92.892","0.007","93.983","0.007","98.707","0.007","4710","0.3","153","","153","","","","","","","","","6","P -1","-P 1","2","","","","- C74 H108.2 Cl4 Mn2 N8.2 O30 -","- C68 H91.2 Cl3 Mn2 N5.2 O22 -","- C136 H182.4 Cl6 Mn4 N10.4 O44 -","2","1","","Buchanan, Jenna; Dais, Tyson N.; Plieger, Paul","Computational Studies of the Magneto-structural Correlations in a Manganese Dimer with Jahn-Teller Distortions","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05514C","","x-ray","1.54178","CuKα","","0.1959","0.1206","","","0.3141","0.386","","","","","","1.099","","","","has coordinates,has disorder","272339","2022-01-29","01:43:25",""
"7244452","8.1299","0.0009","16.3935","0.0015","16.5034","0.0013","90","","95.897","0.009","90","","2187.9","0.4","293","","293","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","2MeS-3EDOT","5,5''-dimethylthio-2,2':5',2''-ter(3,4-ethylenedioxythiophene)","","- C20 H18 O6 S5 -","- C20 H18 O6 S5 -","- C80 H72 O24 S20 -","4","0.5","","Kameyama, Ryohei; Fujino, Tomoko; Dekura, Shun; Mori, Hatsumi","Conjugation Length Effect on the Conducting Behavior of Single-crystalline Oligo(3,4-ethylenedioxythiophene) (nEDOT) Radical Cation Salts","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00250G","","x-ray","0.71073","MoKα","","0.1103","0.0887","","","0.246","0.2723","","","","","","1.124","","","","has coordinates,has disorder","273039","2022-02-19","01:50:23",""
"7244453","13.4985","0.0013","29.366","0.002","7.0331","0.0006","90","","102.4","0.009","90","","2722.9","0.4","293","","293","","","","","","","","","6","C 1 2/m 1","-C 2y","12","5,5''-dimethylthio-2,2':5',2''-ter(3,4-ethylenedioxythiophene) radical cation hexafluoro-phosphate dichloromethane solvate","2MeS-3EDOT_PF6_CH2Cl2","","- C20 H18 F6 O6 P S5 -","- C20 H18 F6 O6 P S5 -","- C80 H72 F24 O24 P4 S20 -","4","0.5","","Kameyama, Ryohei; Fujino, Tomoko; Dekura, Shun; Mori, Hatsumi","Conjugation Length Effect on the Conducting Behavior of Single-crystalline Oligo(3,4-ethylenedioxythiophene) (nEDOT) Radical Cation Salts","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00250G","","x-ray","0.71073","MoKα","","0.1105","0.0568","","","0.1354","0.1602","","","","","","1.041","","","","has coordinates,has disorder","273039","2022-02-19","01:50:24",""
"7244534","7.3618","0.0004","9.7239","0.0005","16.0733","0.0008","86.088","0.004","83.182","0.004","74.189","0.004","1098.48","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","(E)-2-(2-(4-((2-azidoethyl)(methyl)amino)styryl)-6-(tert-butyl)-4H-pyran-4-ylidene)malononitrile","","- C23 H24 N6 O -","- C23 H24 N6 O -","- C46 H48 N12 O2 -","2","1","","Zhou, Yang; Maisonneuve, Stéphane; Casimiro, Lorenzo; Retailleau, Pascal; Xie, Juan; Maurel, François; Métivier, Rémi","Photoisomerization of a 4-dicyanomethylene-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran analog dye: a combined photophysical and theoretical investigation","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05170A","","x-ray","0.71073","MoKα","","0.0527","0.0454","","","0.1262","0.1314","","","","","","1.021","","","","has coordinates","273201","2022-03-02","01:51:55",""
"7244535","29.8656","0.0017","7.1127","0.0004","10.0461","0.0005","90","","90","","90","","2134","0.2","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","(E)-2-(2-(4-((2-azidoethyl)(methyl)amino)styryl)-6-(tert-butyl)-4H-pyran-4-ylidene)malononitrile","","- C23 H24 N6 O -","- C23 H24 N6 O -","- C92 H96 N24 O4 -","4","0.5","","Zhou, Yang; Maisonneuve, Stéphane; Casimiro, Lorenzo; Retailleau, Pascal; Xie, Juan; Maurel, François; Métivier, Rémi","Photoisomerization of a 4-dicyanomethylene-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran analog dye: a combined photophysical and theoretical investigation","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05170A","","x-ray","0.71073","MoKα","","0.0731","0.0659","","","0.2012","0.2093","","","","","","1.091","","","","has coordinates","273201","2022-03-02","01:52:07",""
"7244546","15.5333","0.0006","6.3618","0.0003","7.9158","0.0003","90","","90","","90","","782.24","0.06","173","0.14","173","0.14","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C6 H8 Br N3 -","- C6 H8 Br N3 -","- C24 H32 Br4 N12 -","4","0.5","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0413","0.0329","","","0.084","0.0899","","","","","","1.048","","","","has coordinates,has disorder","273215","2022-03-03","01:49:31",""
"7244547","10.4022","0.0007","7.513","0.0005","11.819","0.0009","90","","102.618","0.008","90","","901.37","0.11","173","0.1","173","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H11 Br N2 -","- C8 H11 Br N2 -","- C32 H44 Br4 N8 -","4","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0333","0.0243","","","0.0484","0.0511","","","","","","1.067","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244548","7.0482","0.0003","11.4371","0.0005","11.1712","0.0006","90","","94.909","0.005","90","","897.22","0.07","173","0.1","173","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C7 H10 Br N3 -","- C7 H10 Br N3 -","- C28 H40 Br4 N12 -","4","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0365","0.033","","","0.0703","0.072","","","","","","1.042","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244549","7.7092","0.0003","15.268","0.0004","7.4616","0.0003","90","","105.339","0.004","90","","846.97","0.05","173","0.1","173","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C7 H9 Br N2 -","- C7 H9 Br N2 -","- C28 H36 Br4 N8 -","4","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0249","0.0227","","","0.0486","0.0498","","","","","","1.034","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244550","7.3329","0.0003","9.3234","0.0004","12.2867","0.0004","90","","90.24","0.003","90","","840","0.06","173","0.1","173","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H10 Cl N3 -","- C7 H10 Cl N3 -","- C28 H40 Cl4 N12 -","4","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","1.54184","CuKα","","0.0442","0.0353","","","0.0894","0.0953","","","","","","1.059","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244551","13.0861","0.0012","16.2425","0.0013","15.1289","0.0014","90","","90.599","0.008","90","","3215.5","0.5","173","0.14","173","0.14","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C9 H10 F6 N4 O4 S2 -","- C9 H10 F6 N4 O4 S2 -","- C72 H80 F48 N32 O32 S16 -","8","2","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.1023","0.0797","","","0.2154","0.2478","","","","","","1.031","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244552","7.3302","0.0003","7.1879","0.0003","8.5495","0.0004","90","","109.076","0.005","90","","425.73","0.03","173.2","0.7","173.2","0.7","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H11 Br N2 O -","- C6 H11 Br N2 O -","- C12 H22 Br2 N4 O2 -","2","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0299","0.0255","","","0.0562","0.0582","","","","","","1.092","","","","has coordinates","273215","2022-03-03","01:49:32",""
"7244553","6.8182","0.0002","17.0994","0.0006","8.0181","0.0003","90","","102.298","0.003","90","","913.36","0.05","172.95","0.1","172.95","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H13 Br N2 -","- C7 H13 Br N2 -","- C28 H52 Br4 N8 -","4","1","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0528","0.0318","","","0.0587","0.0647","","","","","","1.016","","","","has coordinates","273215","2022-03-03","01:49:33",""
"7244554","14.9547","0.0005","6.2734","0.0002","7.8292","0.0003","90","","90","","90","","734.51","0.04","173","0.14","173","0.14","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C6 H8 Cl N3 -","- C6 H8 Cl N3 -","- C24 H32 Cl4 N12 -","4","0.5","","Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom","Effect of the cation structure on the properties of homobaric imidazolium ionic liquids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D1CP05169E","","x-ray","0.71073","MoKα","","0.0386","0.031","","","0.0712","0.0741","","","","","","1.081","","","","has coordinates,has disorder","273215","2022-03-03","01:49:33",""
"7244598","11.1221","0.0001","9.4107","0.0001","15.8718","0.0002","90","","95.181","0.001","90","","1654.46","0.03","100","0.3","100","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Triphenylantimony dichloride","","- C18 H15 Cl2 Sb -","- C18 H15 Cl2 Sb -","- C72 H60 Cl8 Sb4 -","4","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0421","0.0397","","","0.0974","0.0995","","","","","","1.037","","","","has coordinates","273714","2022-03-16","01:48:41",""
"7244599","16.0104","0.0003","22.3412","0.0006","6.1613","0.0001","90","","90.009","0.002","90","","2203.84","0.08","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Diphenylarsinic acid","","- C12 H11 As O2 -","- C12 H11 As O2 -","- C96 H88 As8 O16 -","8","2","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0343","0.0308","","","0.0834","0.0864","","","","","","1.036","","","","has coordinates","273714","2022-03-16","01:48:42",""
"7244600","9.1006","0.0003","17.0456","0.0004","22.1478","0.0005","90","","90","","90","","3435.68","0.16","100","0.02","100","0.02","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Triphenylbismuth dichloride","","- C18 H15 Bi Cl2 -","- C18 H15 Bi Cl2 -","- C144 H120 Bi8 Cl16 -","8","2","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","","0.71073","MoKα","","0.0245","0.0203","","","0.0361","0.037","","","","","","0.99","","","","has coordinates","273714","2022-03-16","01:48:42",""
"7244601","11.4506","0.0004","6.0251","0.0002","15.7851","0.0004","90","","99.389","0.003","90","","1074.44","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Diphenylarsinic acid","","- C12 H11 As O2 -","- C12 H11 As O2 -","- C48 H44 As4 O8 -","4","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0291","0.0275","","","0.0741","0.075","","","","","","1.185","","","","has coordinates","273714","2022-03-16","01:48:42",""
"7244602","11.4435","0.0003","5.9428","0.0002","15.6087","0.0004","90","","100.199","0.002","90","","1044.72","0.05","100","0.3","100","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Diphenylphosphinic acid","","- C12 H11 O2 P -","- C12 H11 O2 P -","- C48 H44 O8 P4 -","4","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0388","0.0344","","","0.088","0.0912","","","","","","1.045","","","","has coordinates","273714","2022-03-16","01:48:42",""
"7244603","18.7709","0.0002","18.7709","0.0002","26.6661","0.0003","90","","90","","120","","8136.93","0.15","100.1","0.3","100.1","0.3","","","","","","","","6","R -3 :H","-R 3","148","","","","- C57 H57 As2 N3 O8 S3 -","- C57 H57 As2 N3 O8 S3 -","- C342 H342 As12 N18 O48 S18 -","6","0.333333","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0593","0.0575","","","0.1591","0.1629","","","","","","1.083","","","","has coordinates","273714","2022-03-16","01:48:43",""
"7244604","9.465","0.0002","16.2211","0.0003","11.0562","0.0003","90","","113.71","0.003","90","","1554.21","0.07","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Triphenylarsine oxide hydrate","","- C18 H17 As O2 -","- C18 H17 As O2 -","- C72 H68 As4 O8 -","4","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","0.71073","MoKα","","0.0474","0.0369","","","0.0864","0.0935","","","","","","1.047","","","","has coordinates","273714","2022-03-16","01:48:43",""
"7244605","12.0623","0.0002","14.7844","0.0002","18.0122","0.0002","90","","101.613","0.001","90","","3146.43","0.08","99.9","0.5","99.9","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H32 O6 S Sb2 -","- C36 H32 O6 S Sb2 -","- C144 H128 O24 S4 Sb8 -","4","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0264","0.0238","","","0.0609","0.0622","","","","","","1.036","","","","has coordinates","273714","2022-03-16","01:48:43",""
"7244606","22.9804","0.0002","13.6482","0.0001","35.9388","0.0003","90","","112.539","0.001","90","","10410.9","0.17","100","0.2","100","0.2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C50 H42 Cl6 O8 Sb4 -","- C50 H42 Cl6 O8 Sb4 -","- C400 H336 Cl48 O64 Sb32 -","8","1","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0363","0.0348","","","0.0902","0.0914","","","","","","1.053","","","","has coordinates","273714","2022-03-16","01:48:43",""
"7244607","13.0134","0.0001","23.6265","0.0002","43.3575","0.0004","90","","90","","90","","13330.7","0.2","100","0.02","100","0.02","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Triphenylantimony dichloride","","- C18 H15 Cl2 Sb -","- C18 H15 Cl2 Sb -","- C576 H480 Cl64 Sb32 -","32","4","","Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.","Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00286H","","x-ray","1.54184","CuKα","","0.0267","0.024","","","0.06","0.0618","","","","","","1.071","","","","has coordinates","273714","2022-03-16","01:48:43",""
"7244870","14.33058","0.00003","14.33058","0.00003","8.35856","0.00002","90","","90","","90","","1716.56","0.007","150","","150","","","","","","","","synthesized","5","P 42/n :2","-P 4bc","86","","","","- C56 H72 N8 O20 Si2 -","- C56 H72 N8 O20 Si2 -","- C56 H72 N8 O20 Si2 -","1","0.125","","Ennis, Courtney; Appadoo, Dominique R. T.; Boer, Stephanie A.; White, Nicholas G.","Vibrational mode analysis of hydrogen-bonded organic frameworks (HOFs): synchrotron infrared studies","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP00796G","","","1.54184","CuKα","","0.0955","0.0938","","0.2334","0.2318","0.1977","","","","","","1.0673","","","","has coordinates,has disorder","274733","2022-04-28","00:59:50",""
"7244887","8.0124","0.0007","8.0124","0.0007","33.848","0.003","90","","90","","90","","2173","0.3","170","2","170","2","","","","","","","","5","P 43","P 4cw","78","","","","- C18 H28 K N O9 -","- C18 H28 K N O9 -","- C72 H112 K4 N4 O36 -","4","1","","Weirich, Luisa; Tusha, Gers; Engelage, Elric; Schäfer, Lars V.; Merten, Christian","VCD spectroscopy reveals conformational changes of chiral crown ethers upon complexation of potassium and ammonium cations","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01309F","","x-ray","0.71073","MoKα","","0.0439","0.0409","","","0.1","0.1031","","","","","","1.085","","","","has coordinates","274905","2022-05-05","00:49:08",""
"7244888","9.6493","0.0004","11.3747","0.0005","23.4471","0.0009","90","","90","","90","","2573.5","0.18","293","2","292.8","0.4","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C24 H32 K N O9 -","- C24 H32 K N O9 -","- C96 H128 K4 N4 O36 -","4","1","","Weirich, Luisa; Tusha, Gers; Engelage, Elric; Schäfer, Lars V.; Merten, Christian","VCD spectroscopy reveals conformational changes of chiral crown ethers upon complexation of potassium and ammonium cations","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01309F","","x-ray","1.54184","CuKα","","0.0486","0.0397","","","0.0982","0.1046","","","","","","1.01","","","","has coordinates","274905","2022-05-05","00:49:12",""
"7244956","6.6514","0.0003","7.1118","0.0003","12.5709","0.0003","103.594","0.003","96.171","0.003","98.824","0.004","564.73","0.04","139","20","139","20","","","","","","","","3","P -1","-P 1","2","","","","- C12 H12 O6 -","- C12 H12 O6 -","- C24 H24 O12 -","2","1","","Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E.","Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01235A","","x-ray","0.71073","MoKα","","0.0395","0.0347","","","0.1012","0.1058","","","","","","1.046","","","","has coordinates","275537","2022-05-19","00:56:29",""
"7244957","6.018","0.0002","8.1483","0.0004","9.6871","0.0003","90","","90","","90","","475.02","0.03","120.1","0.3","120.1","0.3","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C4 H6 N2 -","- C4 H6 N2 -","- C16 H24 N8 -","4","1","","Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E.","Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01235A","","x-ray","0.71073","MoKα","","0.0584","0.0509","","","0.1362","0.1406","","","","","","1.041","","","","has coordinates","275537","2022-05-19","00:56:30",""
"7244958","7.51259","0.00018","9.8167","0.0003","11.1108","0.0002","73.303","0.002","82.2052","0.0017","77.655","0.002","764.3","0.03","120","0.3","120","0.3","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C32 H32 N4 O10 -","2","1","","Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E.","Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01235A","","x-ray","0.71073","MoKα","","0.0431","0.0358","","","0.1056","0.1137","","","","","","1.036","","","","has coordinates","275537","2022-05-19","00:56:30",""
"7245048","7.597","0.006","8.988","0.007","9.242","0.008","88.53","0.03","68.29","0.03","65.01","0.02","525","0.8","100","2","100","2","","","","","","","","5","P -1","-P 1","2","C5H6NSbCl4","","","- C5 H6 Cl4 N Sb -","- C5 H6 Cl4 N Sb -","- C10 H12 Cl8 N2 Sb2 -","2","1","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.1298","0.0724","","","0.169","0.1871","","","","","","1.062","","","","has coordinates","275952","2022-06-10","00:53:32",""
"7245049","12.62","0.005","13.647","0.008","8.046","0.003","90","","95.692","0.016","90","","1378.9","1.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","C5H6NSbI4","","","- C5 H6 I4 N Sb -","- C5 H6 I4 N Sb -","- C20 H24 I16 N4 Sb4 -","4","0.5","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0511","0.0467","","","0.1153","0.1169","","","","","","1.249","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245050","9.4289","0.0011","20.043","0.002","7.5474","0.0006","90","","94.723","0.004","90","","1421.5","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(C5H5NBr)SbI4","","","- C10 H10 Br2 I8 N2 Sb2 -","- C10 H10 Br2 I8 N2 Sb2 -","- C20 H20 Br4 I16 N4 Sb4 -","2","0.5","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0295","0.0253","","","0.0485","0.0494","","","","","","1.26","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245051","9.3888","0.0009","19.8733","0.0019","7.5373","0.0004","90","","95.342","0.004","90","","1400.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 Cl2 I8 N2 Sb2 -","- C10 H10 Cl2 I8 N2 Sb2 -","- C20 H20 Cl4 I16 N4 Sb4 -","2","0.5","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0207","0.02","","","0.043","0.0432","","","","","","1.334","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245052","8.6287","0.001","12.1886","0.0016","14.999","0.0019","105.774","0.005","92.163","0.005","94.537","0.005","1510.4","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","C5H5NBrSbCl4","","","- C15 H15 Br3 Cl9 N3 Sb2 -","- C15 H15 Br3 Cl9 N3 Sb2 -","- C30 H30 Br6 Cl18 N6 Sb4 -","2","1","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0269","0.024","","","0.0565","0.0575","","","","","","1.071","","","","has coordinates,has disorder","275952","2022-06-10","00:53:33",""
"7245053","8.5816","0.0007","12.1045","0.0007","14.9113","0.0012","105.975","0.003","91.902","0.003","95.118","0.003","1480.47","0.19","100","2","100","2","","","","","","","","5","P -1","-P 1","2","C5H5NSbCl6","","","- C15 H15 Cl12 N3 Sb2 -","- C15 H15 Cl12 N3 Sb2 -","- C30 H30 Cl24 N6 Sb4 -","2","1","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.035","0.0266","","","0.0576","0.0604","","","","","","1.031","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245054","7.4582","0.0005","27.95","0.003","11.8379","0.0015","90","","93.543","0.004","90","","2463","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C5 H5 Br4 Cl N Sb -","- C5 H5 Br4 Cl N Sb -","- C40 H40 Br32 Cl8 N8 Sb8 -","8","2","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0286","0.0248","","","0.0536","0.0547","","","","","","1.098","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245055","7.592","0.002","8.6466","0.0018","8.775","0.002","84.957","0.007","89.797","0.009","84.688","0.009","571.3","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","C5H6NSbBr4","","","- C5 H6 Br4 N Sb -","- C5 H6 Br4 N Sb -","- C10 H12 Br8 N2 Sb2 -","2","1","","Nicholas, Aaron D.; Garman, Leah C.; Albano, Nicolina; Cahill, Chris","Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01996E","","","0.71073","MoKα","","0.0395","0.0287","","","0.0595","0.0626","","","","","","1.054","","","","has coordinates","275952","2022-06-10","00:53:33",""
"7245067","8.7506","0.0008","6.4046","0.0006","14.903","0.0014","90","","101.334","0.008","90","","818.94","0.13","173.15","","173.15","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C19 H16 B F2 N O -","- C19 H16 B F2 N O -","- C38 H32 B2 F4 N2 O2 -","2","1","","Ikeshita, Masahiro; Suzuki, Takato; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi","Multi-colour circularly polarized luminescence properties of chiral Schiff-base boron difluoride complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01861F","","x-ray","0.71073","MoKα","","0.1063","0.0508","","","0.1039","0.1235","","","","","","0.957","","","","has coordinates","276014","2022-06-14","00:52:39",""
"7245068","9.7997","0.0005","16.3983","0.0008","22.936","0.0011","90","","90","","90","","3685.8","0.3","173.15","","173.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C23 H18 B F2 N O -","- C23 H18 B F2 N O -","- C184 H144 B8 F16 N8 O8 -","8","2","","Ikeshita, Masahiro; Suzuki, Takato; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi","Multi-colour circularly polarized luminescence properties of chiral Schiff-base boron difluoride complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01861F","","x-ray","0.71073","MoKα","","0.0945","0.0591","","","0.1493","0.1696","","","","","","1.049","","","","has coordinates","276014","2022-06-14","00:52:40",""
"7245069","6.1678","0.0014","8.1722","0.0013","31.57","0.005","90","","90","","90","","1591.3","0.5","173.15","","173.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C19 H16 B F2 N O -","- C19 H16 B F2 N O -","- C76 H64 B4 F8 N4 O4 -","4","1","","Ikeshita, Masahiro; Suzuki, Takato; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi","Multi-colour circularly polarized luminescence properties of chiral Schiff-base boron difluoride complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01861F","","x-ray","0.71073","MoKα","","0.2598","0.1104","","","0.1265","0.1626","","","","","","1.004","","","","has coordinates","276014","2022-06-14","00:52:40",""
"7245070","10.373","0.0004","13.9191","0.0004","11.5437","0.0004","90","","108.664","0.004","90","","1579.06","0.1","173.15","","173.15","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C38 H32 B2 F4 N2 O2 -","- C38 H32 B2 F4 N2 O2 -","- C76 H64 B4 F8 N4 O4 -","2","1","","Ikeshita, Masahiro; Suzuki, Takato; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi","Multi-colour circularly polarized luminescence properties of chiral Schiff-base boron difluoride complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01861F","","x-ray","0.71073","MoKα","","0.0827","0.0472","","","0.0964","0.1091","","","","","","0.981","","","","has coordinates","276014","2022-06-14","00:52:40",""
"7245198","21.0695","0.001","12.6077","0.0006","12.0415","0.0006","90","","90","","90","","3198.7","0.3","90","0.16","90","0.16","","","","","","","","5","P m m a","-P 2a 2a","51","","","","- C3.65 H16.27 Br0.21 N0.22 O9.66 -","- C3.8998 H25.4616 Br0.219625 N0.2294 O9.62957 -","- C31.1984 H203.693 Br1.757 N1.8352 O77.0366 -","8","1","","Muromachi, Sanehiro; Kida, Masato; Morimoto, Masato; Yamane, Shogo; Takeya, Satoshi","Designing the structure and relevant properties of semiclathrate hydrates by partly asymmetric alkylammonium salts","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02625B","","x-ray","0.71073","MoKα","","0.0748","0.0493","","","0.1117","0.1188","","","","","","1.083","","","","has coordinates,has disorder","276878","2022-07-23","02:44:34",""
"7245199","21.0695","0.001","12.6077","0.0006","12.0415","0.0006","90","","90","","90","","3198.7","0.3","90","0.16","90","0.16","","","","","","","","5","P m m a","-P 2a 2a","51","","","","- C3.65 H16.27 Br0.21 N0.22 O9.66 -","- C4.25 H18.9088 Br0.218475 N0.25 O9.696 -","- C34 H151.27 Br1.7478 N2 O77.568 -","8","1","","Muromachi, Sanehiro; Kida, Masato; Morimoto, Masato; Yamane, Shogo; Takeya, Satoshi","Designing the structure and relevant properties of semiclathrate hydrates by partly asymmetric alkylammonium salts","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02625B","","x-ray","0.71073","MoKα","","0.0825","0.0573","","","0.1549","0.1639","","","","","","1.105","","","","has coordinates,has disorder","276878","2022-07-23","02:44:35",""
"7245200","7.3987","0.0002","16.0317","0.0004","18.002","0.0004","90","","98.686","0.001","90","","2110.79","0.09","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H12 F12 N2 O2 -","- C18 H12 F12 N2 O2 -","- C72 H48 F48 N8 O8 -","4","1","","Storer, Maria Chiara; Hunter, Christopher A.","Quantification of secondary electrostatic interactions in H-bonded complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03004G","","","1.54178","CuKα","","0.095","0.0834","","","0.2496","0.2655","","","","","","1.079","","","","has coordinates","276880","2022-07-23","02:45:19",""
"7245201","11.1618","0.0007","12.3056","0.0007","11.4093","0.0007","90","","97.225","0.003","90","","1554.65","0.16","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H12 F6 N2 O -","- C16 H12 F6 N2 O -","- C64 H48 F24 N8 O4 -","4","1","","Storer, Maria Chiara; Hunter, Christopher A.","Quantification of secondary electrostatic interactions in H-bonded complexes","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03004G","","","1.54178","CuKα","","0.0516","0.0479","","","0.1246","0.1283","","","","","","1.075","","","","has coordinates,has disorder","276880","2022-07-23","02:45:19",""
"7245220","11.7946","0.0009","9.3562","0.0008","18.9259","0.0016","90","","105.551","0.002","90","","2012.1","0.3","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C20 H29 N3 O5 -","- C20 H29 N3 O5 -","- C80 H116 N12 O20 -","4","2","","Kumar, Satish; Borish, Kshetrimayum; Dey, Sanjit; Nagesh, Jayashree; Das, Aloke","Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01306A","","","0.71073","MoKα","","0.2075","0.0837","","","0.1039","0.1319","","","","","","1.024","","","","has coordinates","276955","2022-07-27","00:55:17",""
"7245225","16.5206","0.0005","7.649","0.0003","14.4843","0.0005","90","","91.55","0.001","90","","1829.65","0.11","297.15","","297.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,10-Phenanthroline-1,2,4,5-tetracyanobenzene","","- C22 H10 N6 -","- C22 H10 N6 -","- C88 H40 N24 -","4","1","","Wang, Jing; Xu, Shuping; Xue, Xiangxin; zhao, lina; Xu, Weiqing","Tunable multiple light emissions of core-shell structures based on rare earth ions doped on the surfaces of organic cocrystals","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02288E","","","0.71076","MoKα","","0.0886","0.0473","","","0.1085","0.1426","","","","","","1.04","","","","has coordinates","276992","2022-07-29","00:50:11",""
"7245226","9.4847","0.0012","9.8569","0.0013","23.787","0.003","91.327","0.003","100.187","0.003","114.405","0.003","1981.7","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H30 I4 N4 O3 -","- C41.001 H30 I4 N4 O3.001 -","- C82.002 H60 I8 N8 O6.002 -","2","1","","Hossain, Muhammad Saddam; Ahmed, Fiaz; Karakalos, Stavros G.; Smith, Mark D.; Pant, Namrata; Garashchuk, Sophya; Greytak, Andrew B.; Docampo, Pablo; Shimizu, Linda S.","Structure–property investigations in urea tethered iodinated triphenylamines","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01856J","","x-ray","0.71073","MoKα","","0.061","0.0373","","","0.0721","0.0818","","","","","","1.035","","","","has coordinates,has disorder","276993","2022-07-29","00:51:24",""
"7245227","9.7182","0.0003","8.0639","0.0002","11.5611","0.0003","90","","107.391","0.0009","90","","864.59","0.04","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C19 H13 I2 N O -","- C18.9994 H12.9994 I2.0001 N O0.9994 -","- C37.9988 H25.9988 I4.0002 N2 O1.9988 -","2","1","","Hossain, Muhammad Saddam; Ahmed, Fiaz; Karakalos, Stavros G.; Smith, Mark D.; Pant, Namrata; Garashchuk, Sophya; Greytak, Andrew B.; Docampo, Pablo; Shimizu, Linda S.","Structure–property investigations in urea tethered iodinated triphenylamines","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01856J","","x-ray","0.71073","MoKα","","0.0296","0.0275","","","0.0644","0.0662","","","","","","1.16","","","","has coordinates,has disorder","276993","2022-07-29","00:51:25",""
"7245228","9.5202","0.0004","10.0356","0.0004","23.9703","0.0009","92.092","0.002","100.214","0.002","114.586","0.002","2033.89","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C41.89 H35.78 I4 N4 O2.45 -","- C41.888 H35.776 I4 N4 O2.444 -","- C83.776 H71.552 I8 N8 O4.888 -","2","1","","Hossain, Muhammad Saddam; Ahmed, Fiaz; Karakalos, Stavros G.; Smith, Mark D.; Pant, Namrata; Garashchuk, Sophya; Greytak, Andrew B.; Docampo, Pablo; Shimizu, Linda S.","Structure–property investigations in urea tethered iodinated triphenylamines","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01856J","","x-ray","0.71073","MoKα","","0.0455","0.0362","","","0.0745","0.0771","","","","","","1.242","","","","has coordinates,has disorder","276993","2022-07-29","00:51:25",""
"7245229","9.4579","0.0004","9.9193","0.0004","23.4761","0.0009","90.91","0.001","99.539","0.002","114.954","0.001","1960.13","0.14","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H17 I2 N3 O -","- C20 H17 I2 N3 O -","- C80 H68 I8 N12 O4 -","4","2","","Hossain, Muhammad Saddam; Ahmed, Fiaz; Karakalos, Stavros G.; Smith, Mark D.; Pant, Namrata; Garashchuk, Sophya; Greytak, Andrew B.; Docampo, Pablo; Shimizu, Linda S.","Structure–property investigations in urea tethered iodinated triphenylamines","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP01856J","","x-ray","0.71073","MoKα","","0.0442","0.0275","","","0.0512","0.0553","","","","","","1.021","","","","has coordinates","276993","2022-07-29","00:51:25",""
"7245377","3.9858","0.0007","13.451","0.002","25.545","0.004","90","","90","","90","","1369.5","0.4","296","","296","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(<i>E</i>)-3-(2,4-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one","","- C13 H6 Cl4 O S -","- C13 H6 Cl4 O S -","- C52 H24 Cl16 O4 S4 -","4","1","","Wong, Qin Ai; Quah, Ching Kheng; Wong, Xin Ai; Win, Yip-Foo; Kwong, Huey Chong; Patil, Parutagouda Shankaragouda; Gummagol, Neelamma B.; Soma, Venugopal Rao","A Comprehensive Study on the Photophysical and Non-Linear Optical Properties of Thienyl-Chalcone Derivatives.","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02127G","","","0.71073","MoKα","","0.0578","0.0401","","","0.0752","0.0836","","","","","","1.028","","","","has coordinates","277365","2022-08-24","00:33:13",""
"7245378","3.8532","0.0007","14.632","0.003","24.278","0.005","90","","93.236","0.003","90","","1366.6","0.5","296","","296","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-3-(2,6-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one","","- C13 H6 Cl4 O S -","- C13 H6 Cl4 O S -","- C52 H24 Cl16 O4 S4 -","4","1","","Wong, Qin Ai; Quah, Ching Kheng; Wong, Xin Ai; Win, Yip-Foo; Kwong, Huey Chong; Patil, Parutagouda Shankaragouda; Gummagol, Neelamma B.; Soma, Venugopal Rao","A Comprehensive Study on the Photophysical and Non-Linear Optical Properties of Thienyl-Chalcone Derivatives.","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02127G","","","0.71073","MoKα","","0.0679","0.0501","","","0.1077","0.1154","","","","","","1.109","","","","has coordinates","277365","2022-08-24","00:33:13",""
"7245380","18.1857","0.0003","30.4174","0.0005","12.6976","0.0002","90","","90","","90","","7023.8","0.2","90","","90","","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- C58 H108 Si10 -","- C58 H108 Si10 -","- C232 H432 Si40 -","4","0.5","","Sugahara, Tomohiro; Hashizume, Daisuke; Tokitoh, Norihiro; Matsui, Hiroshi; Kishi, Ryohei; Nakano, Masayoshi; Sasamori, Takahiro","Characterization of resonance structures in aromatic rings of benzene and its heavier-element analogues","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03068C","","","0.30241","synchrotron","","0.0794","0.0276","","","","0.0478","","","","","","3.178","","","","has coordinates","277400","2022-08-25","00:48:51",""
"7245381","18.2272","0.001","30.5096","0.0016","12.6275","0.0007","90","","90","","90","","7022.2","0.7","90","","90","","","","","","","","","4","P n n a","-P 2a 2bc","52","","","","- C58 H108 Ge2 Si8 -","- C58 H108 Ge2 Si8 -","- C232 H432 Ge8 Si32 -","4","0.5","","Sugahara, Tomohiro; Hashizume, Daisuke; Tokitoh, Norihiro; Matsui, Hiroshi; Kishi, Ryohei; Nakano, Masayoshi; Sasamori, Takahiro","Characterization of resonance structures in aromatic rings of benzene and its heavier-element analogues","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03068C","","","0.31979","Synchrotron","","0.0483","0.0162","","","","0.0345","","","","","","1.0041","","","","has coordinates","277400","2022-08-25","00:48:51",""
"7245428","15.8363","0.0012","5.1256","0.0004","20.636","0.0016","90","","103.118","0.003","90","","1631.3","0.2","273","2","273","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H13 N3 O S -","- C20 H13 N3 O S -","- C80 H52 N12 O4 S4 -","4","1","","Das, Sangita; Patra, Lakshman; Pratim Das, Partha; Ghoshal, Kakali; Gharami, Saswati; Walton, James W.; Bhattacharyya, Maitree; Mondal, Tapan Kumar","A new ratiometric switch “two-way” detects hydrazine and hypochlorite via a “dye-release” mechanism with a PBMC bioimaging study","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP02482A","","","0.71073","MoKα","","0.0587","0.0391","","","0.0977","0.1118","","","","","","1.038","","","","has coordinates","277609","2022-09-03","00:58:17",""
"7245605","8.69237","0.00014","6.06857","0.00009","5.58397","0.0001","90","","120.797","0.001","90","","253.02","0.008","293","","293","","","","","","","","","3","C 1 m 1","C -2y","8","","oxaloacetic acid","","- C4 H4 O5 -","- C4 H4 O5 -","- C8 H8 O10 -","2","0.5","","Pokorny, Vaclav; Touš, Petr; Stejfa, Vojtech; R°užička, Květoslav; Rohlíček, Jan; Czernek, Jiri; Brus, Jiri; Cervinka, Ctirad","Anisotropy, Segmental Dynamics and Polymorphism of Crystalline Biogenic Carboxylic Acids","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03698C","powder diffraction","x-ray","1.54187","CuKα","","0.0651","0.065","","0.0979","0.0979","","","","11.2694","","","","","","","has coordinates","278350","2022-10-05","00:55:32",""
"7245674","16.0559","0.0006","6.2918","0.0002","24.2227","0.001","90","","92.717","0.001","90","","2444.24","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H25 O P -","- C34 H25 O P -","- C136 H100 O4 P4 -","4","1","","Shaydullin, Ruslan R.; Galushko, Alexey S.; Pentsak, Evgeniy O.; Korshunov, Vladislav M.; Taydakov, Ilya V.; Gordeev, Evgeniy G.; Minyaev, Mikhail E.; Nasyrova, Darina I.; Ananikov, Valentine P.","Yellow to blue switching of fluorescence by the tuning of the pentaphenylphosphole structure: phosphorus electronic state vs. ring conjugation","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03723H","","","0.71073","MoKα","","0.0753","0.0543","","","0.123","0.1378","","","","","","1.096","","","","has coordinates","278577","2022-10-14","00:48:20",""
"7245675","11.6191","0.0006","5.9902","0.0004","35.856","0.002","90","","90.762","0.004","90","","2495.4","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H27 O P -","- C34 H27 O P -","- C136 H108 O4 P4 -","4","1","","Shaydullin, Ruslan R.; Galushko, Alexey S.; Pentsak, Evgeniy O.; Korshunov, Vladislav M.; Taydakov, Ilya V.; Gordeev, Evgeniy G.; Minyaev, Mikhail E.; Nasyrova, Darina I.; Ananikov, Valentine P.","Yellow to blue switching of fluorescence by the tuning of the pentaphenylphosphole structure: phosphorus electronic state vs. ring conjugation","Physical Chemistry Chemical Physics","2022","","","","","10.1039/D2CP03723H","","","0.71073","MoKα","","0.1758","0.0879","","","0.1826","0.2302","","","","","","1.041","","","","has coordinates","278577","2022-10-14","00:48:21",""
"7248549","10.606","0.01","18.313","0.016","10.75","0.01","90","","106.717","0.012","90","","2000","3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium iodide","","- C23 H22 I P -","- C23 H22 I P -","- C92 H88 I4 P4 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen Grayson; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP00093E","","","0.71073","MoKα","","0.0293","0.0222","","","0.046","0.0486","","","","","","1.043","","","","has coordinates","291402","2024-04-28","00:40:36",""
"7248550","11.1886","0.0011","17.4838","0.0016","11.8098","0.0011","90","","107.462","0.001","90","","2203.8","0.4","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium hexafluorophosphate","","- C23 H22 F6 P2 -","- C23 H22 F6 P2 -","- C92 H88 F24 P8 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen Grayson; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP00093E","","","0.71073","MoKα","","0.052","0.0446","","","0.1116","0.1161","","","","","","1.053","","","","has coordinates,has disorder","291402","2024-04-28","00:40:38",""
"7248595","13.126","0.0008","10.3284","0.0006","6.8375","0.0004","90","","90","","90","","926.96","0.1","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 K2 N O Ru -","- Cl5 K2 N O Ru -","- Cl20 K8 N4 O4 Ru4 -","4","0.5","","Mikhailov, Artem A.; Gansmuller, Axel; Konieczny, Krzysztof; Pillet, Sebastien; Kostin, Gennadiy; Klüfers, Peter; Woike, Theo; Schaniel, Dominik","Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01374C","","","0.71073","MoKα","","0.0161","0.015","","","0.0289","0.0292","","","","","","1.025","","","","has coordinates","291747","2024-05-07","00:53:02",""
"7248734","7.6908","0.0013","5.7271","0.0004","27.006","0.002","90","","90.719","0.009","90","","1189.4","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0616","0.047","","","0.1123","0.1229","","","","","","1.122","","","","has coordinates","292110","2024-05-30","00:43:30",""
"7248735","7.2224","0.0011","5.6283","0.0004","26.087","0.002","90","","94.048","0.007","90","","1057.8","0.2","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0758","0.0579","","","0.1495","0.1632","","","","","","1.267","","","","has coordinates","292110","2024-05-30","00:43:31",""
"7248736","7.1952","0.0004","5.6211","0.0003","26.01","0.003","90","","94.452","0.006","90","","1048.8","0.15","300.8","","300.8","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0347","0.025","","","0.062","0.067","","","","","","1.097","","","","has coordinates","292110","2024-05-30","00:43:31",""
"7248737","7.2334","0.0006","5.6302","0.0004","26.082","0.005","90","","94.001","0.008","90","","1059.6","0.2","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0456","0.0295","","","0.0704","0.0779","","","","","","1.085","","","","has coordinates","292110","2024-05-30","00:43:32",""
"7248738","7.1472","0.0012","5.611","0.0004","25.939","0.002","90","","94.766","0.008","90","","1036.6","0.2","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0497","0.0422","","","0.1073","0.1151","","","","","","1.133","","","","has coordinates","292110","2024-05-30","00:43:32",""
"7248739","7.6129","0.0013","5.7121","0.001","26.809","0.01","90","","90.448","0.018","90","","1165.8","0.5","275.6","","275.6","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0385","0.0258","","","0.0603","0.0691","","","","","","1.1857","","","","has coordinates","292110","2024-05-30","00:43:32",""
"7248740","7.0225","0.001","5.5811","0.0004","25.7121","0.0018","90","","95.797","0.007","90","","1002.59","0.18","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0626","0.0524","","","0.1281","0.1361","","","","","","1.081","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248741","7.6153","0.0011","5.7099","0.0004","26.8265","0.0019","90","","90.275","0.007","90","","1166.5","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0671","0.0527","","","0.1371","0.1509","","","","","","1.118","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248742","7.9306","0.0012","5.7908","0.0007","27.809","0.004","90","","95.349","0.01","90","","1271.6","0.3","289.5","","289.5","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0785","0.0411","","","0.1028","0.1229","","","","","","1.09","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248743","7.3848","0.0011","5.6634","0.0004","26.3751","0.0019","90","","92.598","0.007","90","","1102","0.2","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0508","0.0417","","","0.1029","0.1096","","","","","","1.109","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248744","7.2747","0.0016","5.6382","0.0006","26.176","0.003","90","","93.556","0.012","90","","1071.6","0.3","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.081","0.0655","","","0.159","0.1728","","","","","","1.086","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248745","7.4571","0.0013","5.6784","0.0005","26.508","0.002","90","","91.931","0.009","90","","1121.8","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0535","0.0404","","","0.1019","0.1117","","","","","","1.13","","","","has coordinates","292110","2024-05-30","00:43:33",""
"7248746","7.944","0.0007","5.7979","0.0005","27.874","0.002","90","","95.81","0.003","90","","1277.24","0.18","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole","Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01595A","","","0.71073","MoKα","","0.0442","0.0418","","","0.1217","0.1242","","","","","","1.137","","","","has coordinates","292111","2024-05-30","00:43:56",""
"7248757","9.93653882","","9.93653882","","15.99433626","","90","","90","","120","","1367.62","","","","","","","","","","","","","1","P -3 m 1","-P 3 2""","164","","","","- Si -","- Si -","- Si58 -","58","4.83333","","Niu, Lujie; Zhang, Rui; Zhang, Qiang; Wang, Dong; Bi, Yanlei; Wen, Guangwu; Qin, Lu-Chang","Carbon-coated silicon/graphite oxide composites as anode for highly stable lithium-ion batteries","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01424C","","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"7248825","6.9645","0.0003","13.1363","0.0006","14.5331","0.0006","90","","93.668","0.004","90","","1326.88","0.1","100","0.11","100","0.11","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H7 F4 N O -","- C19 H7 F4 N O -","- C76 H28 F16 N4 O4 -","4","1","","Deree, Yinon; Bogoslavsky, Benny; Schapiro, Igor; Gidron, Ori","The Photochemistry and Photophysics of Benzoyl-Carbazole","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01781A","","x-ray","0.71073","MoKα","","0.1142","0.072","","","0.1617","0.1806","","","","","","1.038","","","","has coordinates","292268","2024-06-08","00:54:44",""
"7248904","4.775","0.0002","11.0709","0.0005","22.9812","0.0009","90","","95.654","0.001","90","","1208.96","0.09","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H8 Br N O3 -","- C14 H8 Br N O3 -","- C56 H32 Br4 N4 O12 -","4","1","","Bhakta, Viki; Guchhait, Nikhil","Switching of Photoinduced Proton Transfer from One Six Member Hydrogen Bonded Ring to Other: A Molecule of Hydrazine and pH Sensor","Physical Chemistry Chemical Physics","2024","","","","","10.1039/D4CP01998A","","x-ray","0.71073","MoKα","","0.0487","0.0348","","","0.0636","0.0687","","","","","","1.11","","","","has coordinates","292538","2024-06-23","00:46:05",""