# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-11-06T16:29:10+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Physical chemistry chemical physics : PCCP') AND volume = 15 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
"7209199","14.0557","0.0003","11.4779","0.0003","19.3737","0.0013","90","","98.905","0.007","90","","3087.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Adamantyl mesityl BODIPY","4,4-Difluoro-3,5-di-(adamantyl)-8-mesityl-4-bora-3a,4a-diaza-s-indacene","","- C38 H45 B F2 N2 -","- C38 H45 B F2 N2 -","- C152 H180 B4 F8 N8 -","4","1","","Liao, Yuanyuan; Génot, Valérie; Méallet-Renault, Rachel; Vu, Thanh T.; Audibert, Jean-Frédéric; Lemaistre, Jean-Pierre; Clavier, Gilles; Retailleau, Pascal; Pansu, Robert B.","Spectroscopy of BODIPY in solid phase: crystal and nanoparticles.","Physical chemistry chemical physics : PCCP","2013","15","9","3186","3195","10.1039/c2cp43289g","","","1.54187","CuKα","","0.0616","0.0491","","","0.1383","0.1488","","","","","","1.152","","","","has coordinates","180422","2020-10-21","18:00:00",""
"7209839","12.6185","0.0016","6.6178","0.0008","15.435","0.0019","90","","111.15","0.007","90","","1202.1","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","FvFe","vollhardt10","","- C14 H8 Fe2 O4 -","- C14 H8 Fe2 O4 -","- C56 H32 Fe8 O16 -","4","1","","Hou, Zongrui; Nguyen, Son C; Lomont, Justin P; Harris, Charles B; Vinokurov, Nikolai; Vollhardt, K Peter C","Switching from Ru to Fe: picosecond IR spectroscopic investigation of the potential of the (fulvalene)tetracarbonyldiiron frame for molecular solar-thermal storage.","Physical chemistry chemical physics : PCCP","2013","15","20","7466","7469","10.1039/c3cp51292d","","","0.71073","MoKα","","0.0875","0.0405","","","0.0648","0.0765","","","","","","1.026","","","","has coordinates","204147","2020-10-21","18:00:00",""
"7210448","11.116","0","5.81","0","46.919","0.001","90","","90","","90","","3030.21","0.06","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C13 H8 N2 Na O6 S -","- C13 H8 N2 Na O6 S -","- C104 H64 N16 Na8 O48 S8 -","8","1","","Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Pagano, Cinzia; Perioli, Luana; Viterbo, Davide; Boccaleri, Enrico; Paul, Geo; Milanesio, Marco","Structural characterization and thermal and chemical stability of bioactive molecule-hydrotalcite (LDH) nanocomposites.","Physical chemistry chemical physics : PCCP","2013","15","32","13418","13433","10.1039/c3cp51235e","","","0.71073","MoKα","","0.2403","0.1192","","","0.2176","0.2497","","","","","","1.066","","","","has coordinates","180435","2020-10-21","18:00:00",""
"7210449","15.4283","0.001","9.8446","0.0003","12.3063","0.0007","90","","109.738","0.007","90","","1759.33","0.18","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H20 N3 Na O3 S -","- C15 H20 N3 Na O3 S -","- C60 H80 N12 Na4 O12 S4 -","4","1","","Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Pagano, Cinzia; Perioli, Luana; Viterbo, Davide; Boccaleri, Enrico; Paul, Geo; Milanesio, Marco","Structural characterization and thermal and chemical stability of bioactive molecule-hydrotalcite (LDH) nanocomposites.","Physical chemistry chemical physics : PCCP","2013","15","32","13418","13433","10.1039/c3cp51235e","","","0.71073","MoKα","","0.0859","0.0564","","","0.1545","0.1828","","","","","","1.033","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7210620","13.4896","0.0014","13.4896","0.0014","6.7343","0.0018","90","","90","","90","","1225.4","0.4","298","","298","","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C28 H16 F6 P S4 -","- C28 H16 F6 P S4 -","- C56 H32 F12 P2 S8 -","2","0.25","","Kadoya, Tomofumi; Ashizawa, Minoru; Higashino, Toshiki; Kawamoto, Tadashi; Kumeta, Shohei; Matsumoto, Hidetoshi; Mori, Takehiko","A highly conducting organic metal derived from an organic-transistor material: benzothienobenzothiophene.","Physical chemistry chemical physics : PCCP","2013","15","41","17818","17822","10.1039/c3cp52881b","","","0.71069","MoKα","","","0.0392","","","","0.1368","","","","","","0.854","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210621","13.407","0.005","13.407","0.005","6.638","0.006","90","","90","","90","","1193.2","1.2","298","","298","","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C28 H16 F6 P S4 -","- C28 H16 F6 P S4 -","- C56 H32 F12 P2 S8 -","2","0.25","","Kadoya, Tomofumi; Ashizawa, Minoru; Higashino, Toshiki; Kawamoto, Tadashi; Kumeta, Shohei; Matsumoto, Hidetoshi; Mori, Takehiko","A highly conducting organic metal derived from an organic-transistor material: benzothienobenzothiophene.","Physical chemistry chemical physics : PCCP","2013","15","41","17818","17822","10.1039/c3cp52881b","","","0.71069","MoKα","","","0.0438","","","","0.1291","","","","","","0.951","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210622","10.118","0.003","13.083","0.003","16.308","0.005","79.427","0.011","89.959","0.013","69.619","0.009","1984.6","1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C73 H10 N4 O S2 -","- C73 H10 N4 O S2 -","- C146 H20 N8 O2 S4 -","2","1","","Yang, Pingao; Chen, Shan; Liu, Yu; Xiao, Zuo; Ding, Liming","A pyridine-functionalized pyrazolinofullerene used as a buffer layer in polymer solar cells.","Physical chemistry chemical physics : PCCP","2013","15","40","17076","17078","10.1039/c3cp53426j","","","0.71073","MoKα","","0.1351","0.1241","","","0.315","0.3271","","","","","","1.099","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210663","9.931","0.0018","10.078","0.0019","19.577","0.004","99.024","0.002","93.008","0.003","103.845","0.002","1870.6","0.6","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester","2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester","","- C22 H23 N O4 -","- C22 H23 N O4 -","- C88 H92 N4 O16 -","4","2","","Coluccini, Carmine; Sharma, Arvind K.; Caricato, Marco; Sironi, Angelo; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Botta, Chiara; Forni, Alessandra; Pasini, Dario","Switching of emissive and NLO properties in push-pull chromophores with crescent PPV-like structures.","Physical chemistry chemical physics : PCCP","2013","15","5","1666","1674","10.1039/c2cp43140h","","","0.71073","MoKα","","0.1438","0.0539","","","0.098","0.1275","","","","","","0.951","","","","has coordinates,has disorder","301864","2025-08-22","15:14:27",""
"7210664","10.8756","0.0005","16.1912","0.0007","20.1235","0.0008","90","","94.485","0.007","90","","3532.7","0.3","93","2","93","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C42 H37 N2 O6 -","- C42 H36 N2 O6 -","- C168 H144 N8 O24 -","4","1","","Kamino, Shinichiro; Muranaka, Atsuya; Murakami, Miho; Tatsumi, Asana; Nagaoka, Noriyuki; Shirasaki, Yoshinao; Watanabe, Keiko; Yoshida, Kengo; Horigome, Jun; Komeda, Seiji; Uchiyama, Masanobu; Enomoto, Shuichi","A red-emissive aminobenzopyrano-xanthene dye: elucidation of fluorescence emission mechanisms in solution and in the aggregate state.","Physical chemistry chemical physics : PCCP","2013","15","6","2131","2140","10.1039/c2cp43503a","","","1.54187","CuKα","","0.1113","0.0814","","","0.2629","0.3082","","","","","","1","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210665","8.3587","0.0005","11.358","0.0006","16.6543","0.0009","71.237","0.001","81.473","0.001","86.107","0.001","1480.21","0.14","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate","","- C24 H22 Cu2 F6 N4 O10 S2 -","- C24 H22 Cu2 F6 N4 O10 S2 -","- C48 H44 Cu4 F12 N8 O20 S4 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0368","0.0325","","","0.0871","0.0894","","","","","","1.064","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7210666","8.0321","0.0006","11.1208","0.0008","16.9976","0.0012","87.467","0.004","88.341","0.004","79.509","0.004","1491.11","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-formato-kappa2-O1,O2-bis(4,4'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate","","- C25 H28 Cl2 Cu2 N4 O12 -","- C25 H28 Cl2 Cu2 N4 O12 -","- C50 H56 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0356","0.0283","","","0.0827","0.0953","","","","","","1.099","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7210667","8.4364","0.0005","11.008","0.0007","17.0555","0.001","94.232","0.001","92.777","0.001","95.28","0.001","1570.45","0.16","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl) dicopper(II) perchlorate","","- C26 H30 Cl2 Cu2 N4 O12 -","- C26 H30 Cl2 Cu2 N4 O12 -","- C52 H60 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0333","0.0301","","","0.0811","0.0832","","","","","","1.046","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7210668","8.2136","0.0003","16.5961","0.0006","22.9861","0.0009","90","","95.828","0.001","90","","3117.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate","","- C26 H30 Cl2 Cu2 N4 O12 -","- C26 H30 Cl2 Cu2 N4 O12 -","- C104 H120 Cl8 Cu8 N16 O48 -","4","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0325","0.0292","","","0.0785","0.0806","","","","","","1.049","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7210669","8.66","0.001","12.712","0.002","16.826","0.002","71.42","0.01","89.94","0.01","75.56","0.01","1694.1","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-trimethylacetato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) percholrate","","- C29 H35 Cl2 Cu2 N4 O12 -","- C29 H35 Cl2 Cu2 N4 O12 -","- C58 H70 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.09","0.0778","","","0.1758","0.1835","","","","","","1.267","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210670","9.1312","0.0006","17.4262","0.0011","22.0653","0.0014","90","","90.562","0.003","90","","3510.9","0.4","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) trifluoromethanesulfonate","","- C28 H30 Cu2 F6 N4 O10 S2 -","- C28 H30 Cu2 F6 N4 O10 S2 -","- C112 H120 Cu8 F24 N16 O40 S8 -","4","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.081","0.0652","","","0.1436","0.1534","","","","","","1.147","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210671","9.1519","0.0006","12.255","0.0008","16.5318","0.001","104.155","0.002","92.966","0.002","97.551","0.002","1775.5","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate","","- C29 H32 Cu2 F6 N4 O10 S2 -","- C29 H32 Cu2 F6 N4 O10 S2 -","- C58 H64 Cu4 F12 N8 O20 S4 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0476","0.0424","","","0.1197","0.1265","","","","","","1.057","","","","has coordinates","301864","2025-08-22","15:14:27",""
"7211270","8.9539","0.0002","37.2276","0.0006","9.1021","0.0002","90","","90.1219","0.0016","90","","3034.02","0.11","115","2","115","2","","","","","","","","6","P 1 21 1","P 2yb","4","1-butyl-3-methylimidazolium tetrakis(hexafluoroisopropoxy)borate","[C4MIM][B(hfip)4]","","- C20 H19 B F24 N2 O4 -","- C20 H19 B F24 N2 O4 -","- C80 H76 B4 F96 N8 O16 -","4","2","","Beichel, Witali; Yu, Yang; Dlubek, Günter; Krause-Rehberg, Reinhard; Pionteck, Jürgen; Pfefferkorn, Dirk; Bulut, Safak; Bejan, Dana; Friedrich, Christian; Krossing, Ingo","Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data.","Physical chemistry chemical physics : PCCP","2013","15","22","8821","8830","10.1039/c3cp43306d","","x-ray","0.71073","MoKα","K-L~3~","0.0671","0.0468","","","0.1146","0.1294","","","","","","1.142","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211271","16.0167","0.0007","16.0167","0.0007","17.0905","0.0015","90","","90","","90","","4384.3","0.5","120","2","120","2","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C22 H36 Br I12 N -","- C22 H36 Br I12 N -","- C88 H144 Br4 I48 N4 -","4","0.125","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0557","0.0513","","","0.1363","0.1406","","","","","","1.126","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211272","15.9134","0.0008","15.9134","0.0008","17.0463","0.0018","90","","90","","90","","4316.7","0.5","110","2","110","2","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C22 H36 Cl I12 N -","- C22 H36 Cl I12 N -","- C88 H144 Cl4 I48 N4 -","4","0.125","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0571","0.0517","","","0.1305","0.1342","","","","","","1.137","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211273","9.003","0.003","9.062","0.003","19.036","0.007","81.642","0.006","80.716","0.006","64.652","0.006","1380.1","0.8","110","2","110","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H36 I5 N -","- C18 H36 I5 N -","- C36 H72 I10 N2 -","2","1","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0911","0.0778","","","0.2239","0.2441","","","","","","1.018","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211274","14.979","0.003","4.3028","0.0008","12.748","0.002","90","","108.508","0.003","90","","779.1","0.2","110","2","110","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C2 I4 -","- C2 I4 -","- C8 I16 -","4","1","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0413","0.0397","","","0.0886","0.0893","","","","","","1.251","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211275","13.4297","0.0011","14.0614","0.0012","15.1348","0.0013","98.12","0.001","101.36","0.001","106.241","0.001","2631.1","0.4","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H36 Br I4 N -","- C18 H36 Br I4 N -","- C72 H144 Br4 I16 N4 -","4","2","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0435","0.0337","","","0.0699","0.0742","","","","","","1.029","","","","has coordinates,has disorder","301864","2025-08-22","15:14:28",""
"7211276","16.8008","0.0005","17.0945","0.0005","28.2942","0.001","83.338","0.002","84.698","0.002","62.656","0.002","7162.4","0.4","113","2","113","2","","","","","","","Synthesized by the authors. See text","7","P -1","-P 1","2","","","","- C148 H128 Au8 Cl8 N2 O6 P8 -","- C148 H128 Au8 Cl8 N2 O6 P8 -","- C296 H256 Au16 Cl16 N4 O12 P16 -","2","1","","Anderson, David P.; Alvino, Jason F.; Gentleman, Alexander; Qahtani, Hassan Al; Thomsen, Lars; Polson, Matthew I. J.; Metha, Gregory F.; Golovko, Vladimir B.; Andersson, Gunther G.","Chemically-synthesised, atomically-precise gold clusters deposited and activated on titania.","Physical chemistry chemical physics : PCCP","2013","15","11","3917","3929","10.1039/c3cp44005b","","","0.71073","MoKα","","0.1241","0.0634","","","0.1305","0.1446","","","","","","0.946","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211277","22.5484","0.0008","18.1152","0.0006","34.6185","0.0012","90","","95.997","0.002","90","","14063.2","0.8","113","2","113","2","","","","","","","Synthesized by the authors. See text","5","P 1 21/c 1","-P 2ybc","14","","","","- C289 H242 Au22 Cl8 P16 -","- C289 H242 Au22 Cl8 P16 -","- C578 H484 Au44 Cl16 P32 -","2","0.5","","Anderson, David P.; Alvino, Jason F.; Gentleman, Alexander; Qahtani, Hassan Al; Thomsen, Lars; Polson, Matthew I. J.; Metha, Gregory F.; Golovko, Vladimir B.; Andersson, Gunther G.","Chemically-synthesised, atomically-precise gold clusters deposited and activated on titania.","Physical chemistry chemical physics : PCCP","2013","15","11","3917","3929","10.1039/c3cp44005b","","","0.71073","MoKα","","0.1329","0.057","","","0.1319","0.1614","","","","","","1.024","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211278","19.838","0.008","8.085","0.003","17.795","0.007","90","","120.77","0.007","90","","2452.4","1.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 N3 Ni S4 -","- C22 H30 N3 Ni S4 -","- C88 H120 N12 Ni4 S16 -","4","0.5","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.7107","MoKα","","0.0809","0.059","","","0.1269","0.1385","","","","","","1.08","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211279","7.696","0.002","9.276","0.003","14.063","0.005","83.413","0.014","83.083","0.014","70.712","0.011","937.7","0.5","223","2","223","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H14 Cl N2 Ni O5 S4 -","- C14 H12 Cl N2 Ni O5 S4 -","- C28 H24 Cl2 N4 Ni2 O10 S8 -","2","1","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.71075","MoKα","","0.081","0.0593","","","0.104","0.1125","","","","","","1.099","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211280","9.049","0.004","11.691","0.006","14.982","0.007","90","","96.088","0.009","90","","1576","1.3","223","2","223","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C27 H33 N4 Ni O5 S5 -","- C27 H33 N4 Ni O5 S5 -","- C54 H66 N8 Ni2 O10 S10 -","2","1","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.71075","MoKα","","0.0933","0.0662","","","0.1017","0.1129","","","","","","1.068","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211281","12.897","0.001","17.499","0.002","17.785","0.002","85.433","0.008","69.071","0.009","70.433","0.009","3528.8","0.7","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C96 H72 N4 Na2 O12 -","- C96 H72 N4 Na2 O12 -","- C192 H144 N8 Na4 O24 -","2","1","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.7107","MoKα","","0.1299","0.0803","","","0.2091","0.2434","","","","","","1.08","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211282","26.826","0.003","16.3245","0.0014","24.427","0.002","90","","93.108","0.007","90","","10681.4","1.7","175","2","175","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C141 H77 Cl2 N5 Na2 O12 -","- C141 H77 Cl2 N5 Na2 O12 -","- C564 H308 Cl8 N20 Na8 O48 -","4","1","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.7107","MoKα","","0.1424","0.0707","","","0.1981","0.2401","","","","","","0.984","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211283","11.9324","0.0004","23.1418","0.0008","17.7613","0.0006","90","","99.424","0.003","90","","4838.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C144 H68 Cl4 N2 P4 -","- C143.988 H67.99 Cl4 N2 P4 -","- C287.976 H135.98 Cl8 N4 P8 -","2","0.5","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.71073","MoKα","","0.0602","0.0489","","","0.1135","0.1192","","","","","","1.049","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7211284","29.656","0.003","13.5007","0.0009","14.8007","0.0015","90","","113.549","0.012","90","","5432.3","1","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C86 H42 Cl4 N4 -","- C86 H42 Cl4 N4 -","- C344 H168 Cl16 N16 -","4","0.5","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.71073","MoKα","","0.0763","0.0588","","","0.1564","0.1656","","","","","","1.053","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211285","12.8751","0.0008","15.0096","0.001","15.4142","0.001","113.342","0.006","107.797","0.006","99.46","0.005","2461.4","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C51 H44 B Cl6 F2 N5 S -","- C51 H44 B Cl6 F2 N5 S -","- C102 H88 B2 Cl12 F4 N10 S2 -","2","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.","Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy).","Physical chemistry chemical physics : PCCP","2013","15","24","9854","9861","10.1039/c3cp50173f","","","1.54178","CuKα","","0.1285","0.0931","","","0.2659","0.2952","","","","","","1.066","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211286","5.7787","0.0002","17.0131","0.0007","7.9775","0.0002","90","","90.043","0.002","90","","784.3","0.05","150","2","150","2","","","","","","","synthesis as described","5","P 1 21 1","P 2yb","4","","","","- C4 H9 O3 Re S -","- C4 H9 O3 Re S -","- C16 H36 O12 Re4 S4 -","4","2","","Saleh, Nidal; Zrig, Samia; Roisnel, Thierry; Guy, Laure; Bast, Radovan; Saue, Trond; Darquié, Benoît; Crassous, Jeanne","A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.","Physical chemistry chemical physics : PCCP","2013","15","26","10952","10959","10.1039/c3cp50199j","","x-ray","0.71073","MoKα","","0.0504","0.0355","","","0.084","0.0944","","","","","","1.025","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211287","16.95","0.003","9.6195","0.0015","20.795","0.003","90","","93.618","0.005","90","","3383.9","0.9","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H24 Bi N3 S6 -","- C39 H24 Bi N3 S6 -","- C156 H96 Bi4 N12 S24 -","4","1","","Liu, Gao-Yan; Xu, Ling-Yun; Zhou, Feng; Zhang, Yong; Li, Hua; Xu, Qing Feng; Lu, Jian Mei","Dynamic random access memory devices based on bismuth sulfide nanoplates prepared from a single source precursor.","Physical chemistry chemical physics : PCCP","2013","15","27","11554","11558","10.1039/c3cp50700a","","","","","","0.124","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211288","4.7127","0.0018","5.203","0.002","3.2439","0.0013","90","","90","","90","","79.54","0.05","293","","293","","","","","","","","","4","P n n 2","P 2 -2n","34","","","","- F1.159 H0.841 Mn O0.841 -","- F1.16 H0.84 Mn O0.84 -","- F2.32 H1.68 Mn2 O1.68 -","2","0.5","","Ben Yahia, Hamdi; Shikano, Masahiro; Kobayashi, Hironori; Avdeev, Maxim; Liu, Samuel; Ling, Chris D.","Synthesis and characterization of the crystal structure and magnetic properties of the hydroxyfluoride MnF(2-x)(OH)x (x ~ 0.8).","Physical chemistry chemical physics : PCCP","2013","15","31","13061","13069","10.1039/c3cp50740h","","","0.71073","MoKα","","0.0385","0.0385","","","0.0812","0.0812","","","","1.15","1.15","1.15","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211289","9.692","0.002","19.705","0.005","21.494","0.005","90","","100.178","0.003","90","","4040.3","1.6","120","2","120.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 N2 -","- C25 H24 N2 -","- C200 H192 N16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","","0.6889","synchrotron","","0.0971","0.0559","","","0.1293","0.1471","","","","","","1.001","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211290","36.809","0.006","12.205","0.002","8.9185","0.0015","90","","95.551","0.002","90","","3987.9","1.1","120","","393","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 N2 -","- C25 H24 N2 -","- C200 H192 N16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","","0.6889","synchrotron","","0.0925","0.0834","","","0.2142","0.2205","","","","","","1.035","","","","has coordinates,has disorder","301864","2025-08-22","15:14:28",""
"7211291","12.6166","0.0002","12.1515","0.0002","26.519","0.0004","90","","98.306","0.0004","90","","4023","0.11","99.98","","99.98","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C50 H46 N4 -","- C50 H46 N4 -","- C200 H184 N16 -","4","1","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.038","0.0353","","","0.0882","0.0903","","","","","","1.031","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211292","8.8877","0.0001","23.4338","0.0004","10.4997","0.0002","90","","114.417","0.0003","90","","1991.21","0.06","100.01","","100.01","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C100 H92 N8 O4 -","2","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0363","0.035","","","0.0897","0.0907","","","","","","1.03","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211293","18.7885","0.0005","10.0808","0.0003","21.5264","0.0005","90","","102.418","0.001","90","","3981.78","0.18","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C200 H184 N16 O8 -","4","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0382","0.0367","","","0.0963","0.0976","","","","","","1.017","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211294","16.1305","0.001","15.4759","0.0006","16.6219","0.0006","90","","94.267","0.001","90","","4137.9","0.3","160","","160","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C200 H184 N16 O8 -","4","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.052","0.0498","","","0.1357","0.1379","","","","","","1.022","","","","has coordinates,has disorder","301864","2025-08-22","15:14:28",""
"7211295","16.0313","0.0004","30.9627","0.0009","16.5171","0.0005","90","","93.792","0.001","90","","8180.7","0.4","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C400 H368 N32 O16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0637","0.0577","","","0.1604","0.1659","","","","","","1.076","","","","has coordinates,has disorder","301864","2025-08-22","15:14:28",""
"7211296","12.1735","0.0002","12.2821","0.0003","15.1686","0.0003","111.605","0.0004","101.149","0.0004","98.891","0.0005","2004.46","0.07","100","","373.15","","","","","","","","","3","P -1","-P 1","2","","","","- C50 H46 N4 -","- C50 H46 N4 -","- C100 H92 N8 -","2","1","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0381","0.0373","","","0.0937","0.0943","","","","","","1.036","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211297","7.4931","0.0015","10.855","0.002","15.27","0.003","86.57","0.03","88.5","0.03","79.38","0.03","1218.4","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C27 H15 Cl3 N4 O2 S -","- C27 H15 Cl3 N4 O2 S -","- C54 H30 Cl6 N8 O4 S2 -","2","1","","Chen, Songhua; Qin, Zhihong; Liu, Taifeng; Wu, Xingzhi; Li, Yongjun; Liu, Huibiao; Song, Yinglin; Li, Yuliang","Aggregation-induced emission on benzothiadiazole dyads with large third-order optical nonlinearity.","Physical chemistry chemical physics : PCCP","2013","15","30","12660","12666","10.1039/c3cp51273h","","","0.71073","MoKα","","0.1374","0.0933","","","0.1526","0.1706","","","","","","1.135","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211298","13.8385","0.0008","13.8385","","7.8284","0.0008","90","","90","","120","","1298.32","0.15","298","","298","","","","","","","","","4","P -3 1 c","-P 3 2c","163","","","","- B2 H19.69 Mg N5.85 -","- B2 H19.6906 Mg N5.8453 -","- B12 H118.144 Mg6 N35.0718 -","6","0.5","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.07125","","1.65","","","","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211299","7.693","0.0007","11.9132","0.0012","6.8954","0.0011","90","","90","","90","","631.95","0.13","298","","298","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- B H6 Li N -","- B H6 Li N -","- B8 H48 Li8 N8 -","8","2","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.10008","","1.71","","","","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211300","7.8984","0.0007","7.0663","0.0006","7.4985","0.0006","90","","93.339","0.004","90","","417.8","0.06","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- B3 H16 Li3 N2 -","- B3 H16 Li3 N2 -","- B6 H32 Li6 N4 -","2","1","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.11371","","1.15","","","","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211301","27.6303","0.001","4.10757","0.00017","19.1097","0.0006","90","","110.163","0.003","90","","2035.91","0.13","120","2","123","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C24 H18 N4 O3 -","- C24 H18 N4 O3 -","- C96 H72 N16 O12 -","4","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","1.54184","CuKα","","0.0441","0.0434","","","0.1129","0.1143","","","","","","1.081","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211302","4.3137","0.0002","9.9807","0.0004","25.5817","0.0008","90","","94.618","0.003","90","","1097.81","0.08","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C52 H44 N8 O4 -","2","0.5","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","0.71073","MoKα","","0.04","0.0366","","","0.0916","0.0942","","","","","","1.039","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211303","27.4458","0.0009","4.3843","0.0001","19.1157","0.0007","90","","110.267","0.003","90","","2157.8","0.12","273","2","273","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C25 H20 N4 O2 -","- C25 H20 N4 O2 -","- C100 H80 N16 O8 -","4","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","1.54178","","","0.0732","0.0542","","","0.1331","0.1472","","","","","","1.015","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211304","4.1838","0.0003","9.5677","0.0006","12.2486","0.0008","96.676","0.005","91.076","0.005","93.139","0.006","486.09","0.06","140","2","140","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H9 N2 O -","- C12 H9 N2 O -","- C24 H18 N4 O2 -","2","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","0.71073","MoKα","","0.0678","0.0464","","","0.1126","0.1303","","","","","","1.057","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211305","9.9974","0.0006","13.0768","0.0009","18.1443","0.0012","98.349","0.003","94.887","0.003","111.453","0.003","2159.6","0.3","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C35 H51 Ca N5 O19 S3 -","- C35 H51 Ca N5 O19 S3 -","- C70 H102 Ca2 N10 O38 S6 -","2","1","","Spies, Christian; Finkler, Björn; Acar, Nursel; Jung, Gregor","Solvatochromism of pyranine-derived photoacids.","Physical chemistry chemical physics : PCCP","2013","15","45","19893","19905","10.1039/c3cp53082e","","","0.71073","MoKα","","0.0896","0.0582","","","0.1437","0.1609","","","","","","1.088","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211306","6.2877","0.0002","7.7823","0.0004","12.5635","0.0005","88.036","0.004","89.839","0.003","76.687","0.004","597.89","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","bis(N-methylimidazole)silver nitrate","","- C8 H12 Ag N5 O3 -","- C8 H12 Ag N5 O3 -","- C16 H24 Ag2 N10 O6 -","2","1","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0289","0.0247","","","0.0638","0.0662","","","","","","1.044","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211307","16.434","0.0013","7.8736","0.0007","13.8845","0.0013","90","","106.748","0.009","90","","1720.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","bis(N-butylimidazole)silver nitrate","bis(N-butylimidazole)silver nitrate","","- C14 H24 Ag N5 O3 -","- C14 H24 Ag N5 O3 -","- C56 H96 Ag4 N20 O12 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0255","0.0218","","","0.0489","0.0511","","","","","","1.049","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211308","4.5579","0.0004","8.222","0.0005","23.099","0.002","89.274","0.007","87.415","0.007","78.188","0.006","846.44","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","bis(N-dodecylimidazole)silver nitrate dihydrate","bis(N-dodecylimidazole)silver nitrate dihydrate","","- C30 H60 Ag N5 O5 -","- C30 H56 Ag N5 O5 -","- C30 H56 Ag N5 O5 -","1","0.5","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0715","0.0526","","","0.084","0.0937","","","","","","1.021","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211309","29.305","0.001","35.039","0.002","7.0828","0.0002","90","","90","","90","","7272.7","0.5","180","2","180","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C20 H19 Cl2 N3 O -","- C20 H19 Cl2 N3 O -","- C320 H304 Cl32 N48 O16 -","16","1","","Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona","Tuning solid-state blue and red luminescence by the formation of solvate crystals.","Physical chemistry chemical physics : PCCP","2013","15","45","19845","19852","10.1039/c3cp53929f","","","0.71073","MoKα","","0.1318","0.1159","","","0.3237","0.3462","","","","","","1.568","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211310","5.6826","0.0003","10.3721","0.0006","12.1384","0.0009","70.264","0.002","89.299","0.002","82.447","0.003","667.18","0.07","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H18 Cl6 N2 O2 -","- C26 H18 Cl6 N2 O2 -","- C26 H18 Cl6 N2 O2 -","1","0.5","","Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona","Tuning solid-state blue and red luminescence by the formation of solvate crystals.","Physical chemistry chemical physics : PCCP","2013","15","45","19845","19852","10.1039/c3cp53929f","","","0.71073","MoKα","","0.0556","0.0433","","","0.1177","0.123","","","","","","1.059","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7211490","14.5748","0.0014","7.2463","0.0007","24.444","0.002","90","","90","","90","","2581.6","0.4","15","","15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C14 H9 N2 P S2 -","- C14 H9 N2 P S2 -","- C112 H72 N16 P8 S16 -","8","1","","Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar","Heteroaromaticity approached by charge density investigations and electronic structure calculations.","Physical chemistry chemical physics : PCCP","2013","15","47","20600","20610","10.1039/c3cp53756k","","","0.71073","MoKα","","0.015","0.015","","","","0.029","","","","","","1.434","","","","has coordinates","301864","2025-08-22","15:14:28",""
"7215190","8.652","0.003","8.652","0.003","12.582","0.004","90","","90","","90","","941.9","0.6","273","2","100","2","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Ge Li10 P2 S12 -","- Ge Li9.992 P2 S12 -","- Ge2 Li19.984 P4 S24 -","2","0.125","","Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.","Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.","Physical chemistry chemical physics : PCCP","2013","15","28","11620","11622","10.1039/c3cp51985f","","x-ray","0.71073","MoKα","","0.0514","0.0355","","","0.088","0.1056","","","","","","1.154","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215191","8.719","0.003","8.719","0.003","12.639","0.004","90","","90","","90","","960.8","0.6","273","2","298","2","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Ge Li10 P2 S12 -","- Ge Li10.028 P2 S12 -","- Ge2 Li20.056 P4 S24 -","2","0.125","","Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.","Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.","Physical chemistry chemical physics : PCCP","2013","15","28","11620","11622","10.1039/c3cp51985f","","x-ray","0.71073","MoKα","","0.0616","0.0455","","","0.1118","0.1299","","","","","","1.171","","","","has coordinates","176453","2020-10-21","18:00:00",""