# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T20:30:40+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 'Physical Chemistry Chemical Physics') AND volume = 11 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
"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",""