# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T07:58:11+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 = 19 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
"7227091","9.374","0.007","35.9","0.03","12.405","0.009","90","","93.387","0.006","90","","4167","6","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","trans-ABPX103","","- C47.5 H37.5 Cl4.5 N2 O6 -","- C47.5 H37.5 Cl4.5 N2 O6 -","- C190 H150 Cl18 N8 O24 -","4","2","","Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Shirasaki, Yoshinao; Ooyama, Yousuke; Ueda, Masashi; Uchiyama, Masanobu; Enomoto, Shuichi; Sawada, Daisuke","Water-tunable solvatochromic and nanoaggregate fluorescence: dual colour visualisation and quantification of trace water in tetrahydrofuran.","Physical chemistry chemical physics : PCCP","2017","19","2","1209","1216","10.1039/c6cp06808a","","","0.71075","MoKα","","0.0988","0.0761","","","0.1214","0.1363","","","","","","1.09","","","","has coordinates","203412","2020-10-21","18:00:00",""
"7227208","5.1207","0.0005","9.1029","0.0008","24.816","0.002","90","","90","","90","","1156.75","0.18","100","2","100","2","","","","","","","synthesis as described","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H F11 N2 -","- C10 H F11 N2 -","- C40 H4 F44 N8 -","4","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","x-ray","1.54178","CuKα","","0.0693","0.0625","","","0.1506","0.1542","","","","","","1.161","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227209","12.4065","0.0003","12.4065","0.0003","5.5725","0.0002","90","","90","","120","","742.81","0.04","110","2","110","2","","","","","","","synthesis as described","4","P 32","P 32","145","","","","- C9 H F9 N2 -","- C9 H F9 N2 -","- C27 H3 F27 N6 -","3","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","x-ray","1.54184","CuKα","","0.0238","0.023","","","0.0593","0.0606","","","","","","1.105","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227210","12.3863","0.0007","12.3863","0.0007","5.5727","0.0003","90","","90","","120","","740.42","0.07","100","","100","","","","","","","","","4","P 32","P 32","145","","","","- C9 H F9 N2 -","- C9 H F9 N2 -","- C27 H3 F27 N6 -","3","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","","1.5418","CuKα","","0.0278","0.0276","","0.0688","0.0686","0.0688","","","","","","0.9188","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227211","16.3324","0.001","7.7981","0.0005","15.33","0.0009","90","","101.178","0.001","90","","1915.4","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23 N O3 -","- C25 H23 N O3 -","- C100 H92 N4 O12 -","4","1","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0817","0.0506","","","0.1302","0.1573","","","","","","1.022","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227212","12.6799","0.0007","9.0474","0.0005","18.899","0.001","90","","103.126","0.001","90","","2111.4","0.2","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H25 N O4 -","- C26 H25 N O4 -","- C104 H100 N4 O16 -","4","1","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0768","0.0506","","","0.1024","0.1147","","","","","","1.019","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227213","7.466","0.0013","13.752","0.002","20.182","0.003","82.47","0.004","84.186","0.004","89.182","0.004","2043.7","0.6","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H26 N2 O2 -","- C26 H26 N2 O2 -","- C104 H104 N8 O8 -","4","2","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0873","0.0479","","","0.1144","0.1413","","","","","","1.009","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227251","9.324","0.002","9.324","0.002","7.1369","0.0018","90","","90","","90","","620.5","0.2","223","","223","","","","","","","","","6","I -4","I -4","82","","","","- C8 H20 B0.504 F4.992 N P0.496 -","- C8 H20 B0.504 F4.992 N P0.496 -","- C16 H40 B1.008 F9.984 N2 P0.992 -","2","0.25","","Matsumoto, Kazuhiko; Nonaka, Ryojun; Wang, Yushen; Veryasov, Gleb; Hagiwara, Rika","Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6] in crystal and plastic crystal phases.","Physical chemistry chemical physics : PCCP","2017","19","3","2053","2059","10.1039/c6cp07992j","","","0.71073","MoKα","","0.0656","0.0649","","","0.188","0.1892","","","","","","1.109","","","","has coordinates,has disorder","191763","2020-10-21","18:00:00",""
"7227252","5.8457","0.0006","13.5935","0.0014","9.8497","0.0011","90","","98.476","0.009","90","","774.14","0.14","180","2","180","","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C36 H36 N8 O4 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0558","0.0371","","","0.0964","0.1034","","","","","","0.962","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227253","10.2451","0.0008","11.074","0.0007","15.3632","0.0011","90","","90","","90","","1743","0.2","180","2","180","","","","","","","","synthesis as described","4","P c a b","-P 2bc 2ac","61","","","","- C20 H22 N4 O2 -","- C20 H22 N4 O2 -","- C80 H88 N16 O8 -","4","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0683","0.0476","","","0.1214","0.1326","","","","","","1.015","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227254","8.6751","0.0008","11.2503","0.001","13.3424","0.001","90","","94.681","0.007","90","","1297.84","0.19","180","2","180","","","","","","","","synthesis as described","4","P 1 21/a 1","-P 2yab","14","","","","- C26 H34 N4 O4 -","- C26 H34 N4 O4 -","- C52 H68 N8 O8 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0819","0.0498","","","0.1279","0.146","","","","","","0.878","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227255","8.829","0.0011","11.313","0.0016","10.403","0.0013","90","","107.834","0.009","90","","989.1","0.2","180","2","180","2","","","","","","","synthesis as described","4","P 1 21/a 1","-P 2yab","14","","","","- C22 H26 N4 O2 -","- C22 H26 N4 O2 -","- C44 H52 N8 O4 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0622","0.0379","","","0.0968","0.1075","","","","","","0.927","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227311","6.7549","0.0002","11.0133","0.0003","32.2549","0.0011","90","","90","","90","","2399.56","0.13","200","2","200","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H18 Co N4 O2 S2 -","- C26 H18 Co N4 O2 S2 -","- C104 H72 Co4 N16 O8 S8 -","4","1","","Rams, Michał; Tomkowicz, Zbigniew; Böhme, Michael; Plass, Winfried; Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian","Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymers.","Physical chemistry chemical physics : PCCP","2017","19","4","3232","3243","10.1039/c6cp08193b","","","0.71073","MoKα","","0.0292","0.0265","","","0.0624","0.0632","","","","","","1.055","","","","has coordinates","191761","2020-10-21","18:00:00",""
"7227312","9.105","0.0005","10.7073","0.0006","11.0049","0.0006","115.112","0.004","93.167","0.005","110.952","0.004","879.62","0.1","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H14 Co N4 S2 -","- C16 H14 Co N4 S2 -","- C32 H28 Co2 N8 S4 -","2","1","","Rams, Michał; Tomkowicz, Zbigniew; Böhme, Michael; Plass, Winfried; Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian","Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymers.","Physical chemistry chemical physics : PCCP","2017","19","4","3232","3243","10.1039/c6cp08193b","","","0.71073","MoKα","","0.0695","0.04","","","0.0808","0.09","","","","","","1.044","","","","has coordinates,has disorder","191761","2020-10-21","18:00:00",""
"7227313","12.3182","0.0017","22.004","0.002","13.2118","0.0017","90","","109.093","0.014","90","","3384.1","0.8","298","2","298","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C54 H45 Cr N16 O8 Ru2 S -","- C54 H45 Cr N16 O8 Ru2 S -","- C108 H90 Cr2 N32 O16 Ru4 S2 -","2","1","","Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.","Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.","Physical chemistry chemical physics : PCCP","2017","19","4","2882","2893","10.1039/c6cp06562g","","","0.71069","MoKα","","0.1142","0.0874","","","0.2135","0.2582","","","","","","1.059","","","","has coordinates,has disorder","191762","2020-10-21","18:00:00",""
"7227314","13.779","0.003","18.119","0.004","22.414","0.004","90","","92.599","0.015","90","","5590","2","298","2","298","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C47 H43 Cl F12 N10 O P2 Ru2 -","- C47 H43 Cl F12 N10 O P2 Ru2 -","- C188 H172 Cl4 F48 N40 O4 P8 Ru8 -","4","1","","Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.","Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.","Physical chemistry chemical physics : PCCP","2017","19","4","2882","2893","10.1039/c6cp06562g","","","0.71069","MoKα","","0.2005","0.1127","","","0.2734","0.3624","","","","","","1.017","","","","has coordinates","191762","2020-10-21","18:00:00",""
"7227334","7.4459","0.0004","17.9293","0.0009","17.1981","0.001","90","","98.529","0.002","90","","2270.6","0.2","150","","150","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","[6]helicene - PhF6 complex","","- C32 H16 F6 -","- C32 H16 F6 -","- C128 H64 F24 -","4","0.5","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0474","0.0404","","0.0943","0.0926","0.0926","","","","","","1.0302","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227335","7.5783","0.0006","20.3575","0.0016","11.4292","0.0008","90","","101.178","0.003","90","","1729.8","0.2","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","tetrafluoro[6]helicene","","- C26 H12 F4 -","- C26 H12 F4 -","- C104 H48 F16 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0436","0.041","","0.0873","0.0869","0.0869","","","","","","1.0085","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227336","7.3058","0.0002","12.947","0.0005","17.4452","0.0006","90","","90","","90","","1650.11","0.1","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0368","0.0331","","0.0825","0.081","0.081","","","","","","0.9382","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227337","7.3417","0.0003","13.1529","0.0004","17.5885","0.0005","90","","90","","90","","1698.43","0.1","300","","300","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0508","0.0392","","0.1126","0.08","0.08","","","","","","0.982","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227338","7.328","0.0003","13.04","0.0006","17.449","0.0005","90","","90","","90","","1667.38","0.11","150","","150","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0494","0.0345","","0.0936","0.0795","0.0795","","","","","","1.0363","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227352","10.166","0.002","13.696","0.003","17.241","0.003","104.5","0.03","105.38","0.03","92.03","0.03","2227.5","0.9","298","2","298","2","","","","","","","","7","P -1","-P 1","2","2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrin Cu(II)complex","2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrinatocopper(II)","","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","1","0.5","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.1154","0.0765","","","0.2206","0.2556","","","","","","1.032","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227353","24.899","0.005","12.615","0.003","33.689","0.007","90","","98.7","0.03","90","","10460","4","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","2-Nitro-12,13-bis(4-dicyanovinylphenyl)-meso-tetraphenylporphyrin Ni(II) complex","2-Nitro-12,13-bis(4-dicyanovinylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)","","- C64 H34 N9 Ni O2 -","- C64 H34 N9 Ni O2 -","- C512 H272 N72 Ni8 O16 -","8","1","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.2295","0.0791","","","0.1922","0.2539","","","","","","0.889","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227354","13.236","0.003","16.471","0.003","24.435","0.005","90.79","0.03","103.49","0.03","96.01","0.03","5148","2","299","2","299","2","","","","","","","","6","P -1","-P 1","2","2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrin nickel(II) complex","2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)","","- C233 H141 Cl3 N20 Ni4 O16 -","- C233 H141 Cl3 N20 Ni4 O16 -","- C233 H141 Cl3 N20 Ni4 O16 -","1","0.5","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.17","0.0748","","","0.1995","0.2566","","","","","","0.969","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227366","17.8433","0.0001","8.2767","0.0003","15.1223","0.0006","90","","115.072","0.001","90","","2022.88","0.11","295","2","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Clonidine","2-(2,6-dichlorophenylamino)-2-imidazoline","","- C9 H9 Cl2 N3 -","- C9 H9 Cl2 N3 -","- C72 H72 Cl16 N24 -","8","2","","Kolesnikova, Inna N.; Rykov, Anatolii N.; Shishkov, Igor F.; Tafeenko, Victor A.; Aslanov, Leonid A.","Molecular structure of clonidine: gas-phase electron diffraction, single-crystal X-ray diffraction and quantum chemical studies.","Physical chemistry chemical physics : PCCP","2017","19","6","4618","4626","10.1039/c6cp08401j","","","1.54186","CuKα","","0.0718","0.0402","","","0.0937","0.1089","","","","","","0.894","","","","has coordinates","193913","2020-10-21","18:00:00",""
"7227367","18.2906","0.001","7.9655","0.0004","12.6721","0.0007","90","","93.119","0.002","90","","1843.51","0.17","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","dodecyltrimethylphosphonium bromide","","- C15 H34 Br P -","- C15 H34 Br P -","- C60 H136 Br4 P4 -","4","1","","Gamarra, Ana; Urpí, Lourdes; Martínez de Ilarduya, Antxon; Muñoz-Guerra, Sebastián","Crystalline structure and thermotropic behavior of alkyltrimethylphosphonium amphiphiles.","Physical chemistry chemical physics : PCCP","2017","19","6","4370","4382","10.1039/c6cp08304h","","","0.71073","MoKα","","0.048","0.0298","","","0.072","0.0814","","","","","","1.046","","","","has coordinates","193910","2020-10-21","18:00:00",""
"7227385","9.008","0.0004","15.383","0.0006","15.627","0.0006","90","","90","","90","","2165.43","0.15","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","7,7'-(Naphthalene-1,8-diyl)bis(4-methylcoumarin)","","- C30 H20 O4 -","- C30 H20 O4 -","- C120 H80 O16 -","4","1","","Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha","Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.","Physical chemistry chemical physics : PCCP","2017","19","6","4758","4767","10.1039/c6cp07720j","","","0.71073","MoKα","","0.1288","0.058","","","0.0947","0.1123","","","","","","1.015","","","","has coordinates","193911","2020-10-21","18:00:00",""
"7227386","11.798","0.005","12.109","0.005","12.211","0.005","95.007","0.005","102.009","0.005","110.256","0.005","1576.5","1.1","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","7-(2,3,5,6-Tetramethylphenyl)-4-methylcoumarin","","- C20 H20 O2 -","- C20 H20 O2 -","- C80 H80 O8 -","4","2","","Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha","Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.","Physical chemistry chemical physics : PCCP","2017","19","6","4758","4767","10.1039/c6cp07720j","","","0.71073","MoKα","","0.1462","0.0834","","","0.218","0.2558","","","","","","0.975","","","","has coordinates","193911","2020-10-21","18:00:00",""
"7227387","15.247","0.0004","5.005","0.0001","10.4052","0.0003","90","","131.936","0.001","90","","590.68","0.03","293","","293","","","","","","","","","4","C 1 2 1","C 2y","5","lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","","0.71073","MoKα","","0.026","0.0247","","0.0678","0.0654","0.0678","","","","","","0.9705","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227388","15.075","0.003","4.9857","0.0015","10.382","0.004","90","","131.84","0.02","90","","581.3","0.4","293","","293","","","","680000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.71073","MoKα","","0.1202","0.118","","0.2333","0.223","0.2333","","","","","","0.9262","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227389","14.342","0.013","4.8946","0.0011","10.487","0.014","90","","133.01","0.03","90","","538.3","0.9","293","","293","","","","3430000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0622","0.0607","","0.168","0.1641","0.168","","","","","","0.9991","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227390","14.84","0.03","4.98","0.012","10.36","0.04","90","","131.64","0.15","90","","572","3","293","","293","","","","","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","","0.71073","MoKα","","0.0712","0.0679","","0.1797","0.1683","0.1797","","","","","","1.0302","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227391","14.168","0.008","4.8351","0.0006","10.715","0.008","90","","134.825","0.018","90","","520.6","0.5","293","","293","","","","4410000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0643","0.0566","","0.179","0.1495","0.179","","","","","","1.0688","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227392","14.095","0.008","4.8107","0.0005","10.788","0.008","90","","135.458","0.018","90","","513.1","0.5","293","","293","","","","4820000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0455","0.0447","","0.1463","0.1417","0.1463","","","","","","0.9874","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227393","14.639","0.007","4.9393","0.0005","10.379","0.007","90","","132.027","0.013","90","","557.5","0.5","293","","293","","","","2290000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0476","0.0465","","0.1218","0.1203","0.1218","","","","","","1.006","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227394","15.181","0.002","4.9938","0.0002","10.405","0.002","90","","131.943","0.006","90","","586.73","0.15","293","","293","","","","137000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartraate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.71073","MoKα","","0.057","0.056","","0.1808","0.1781","0.1808","","","","","","1.0972","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227395","14.477","0.006","4.9154","0.0005","10.425","0.007","90","","132.46","0.013","90","","547.3","0.5","293","","293","","","","2950000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0578","0.0548","","0.1501","0.1456","0.1501","","","","","","1.0222","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227396","14.024","0.008","4.789","0.0006","10.837","0.008","90","","135.927","0.019","90","","506.3","0.5","293","","293","","","","5520000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0646","0.0534","","0.1876","0.1597","0.1876","","","","","","0.9326","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227397","14.67","0.02","4.946","0.003","10.365","0.011","90","","131.97","0.05","90","","559.2","1.1","293","","293","","","","2010000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0507","0.0491","","0.1348","0.1328","0.1348","","","","","","1.0045","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227398","14.231","0.009","4.856","0.0006","10.642","0.009","90","","134.235","0.018","90","","526.9","0.6","293","","293","","","","4030000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0534","0.052","","0.1377","0.1355","0.1377","","","","","","0.9881","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227399","14.126","0.008","4.8218","0.0006","10.753","0.008","90","","135.162","0.018","90","","516.4","0.5","293","","293","","","","4660000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0463","0.0447","","0.1128","0.1104","0.1128","","","","","","0.9913","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227454","8.7719","0.0017","12.685","0.002","12.779","0.003","90","","90","","90","","1421.9","0.5","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C13 H15 F6 P Ru -","- C13 H15 F6 P Ru -","- C52 H60 F24 P4 Ru4 -","4","1","","Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki","Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.","Physical chemistry chemical physics : PCCP","2017","19","6","4352","4359","10.1039/c6cp08308k","","","0.71073","MoKα","","0.048","0.0469","","","0.1128","0.114","","","","","","1.045","","","","has coordinates","193912","2020-10-21","18:00:00",""
"7227455","7.2375","0.0014","17.759","0.003","20.303","0.004","90","","97.97","0.002","90","","2584.4","0.8","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H11 N3 Ru -","- C15 H11 N3 Ru -","- C120 H88 N24 Ru8 -","8","2","","Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki","Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.","Physical chemistry chemical physics : PCCP","2017","19","6","4352","4359","10.1039/c6cp08308k","","","0.71073","","","0.0459","0.0379","","","0.0901","0.0962","","","","","","1.013","","","","has coordinates","193912","2020-10-21","18:00:00",""
"7227481","18.8302","0.0003","13.26542","0.00018","18.4305","0.0002","90","","105.958","0.0014","90","","4426.36","0.11","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","PCBM-C60","PCBM*1-MN","","- C83 H24 O2 -","- C83 H24 O2 -","- C332 H96 O8 -","4","1","","Xue, Hong-Tao; Boschetto, Gabriele; Krompiec, Michal; Morse, Graham E.; Tang, Fu-Ling; Skylaris, Chris-Kriton","Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.","Physical chemistry chemical physics : PCCP","2017","19","7","5617","5628","10.1039/c6cp08165g","","","1.54178","CuKα","","0.0758","0.0687","","","0.1817","0.1921","","","","","","1.032","","","","has coordinates","193915","2020-10-21","18:00:00",""
"7227530","30.225","0.003","16.6117","0.0011","31.83","0.002","90","","116.663","0.004","90","","14282","2","300","2","300","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C49 H22 Co F15 N6 O2 -","- C49 H22 Co F15 N6 O2 -","- C588 H264 Co12 F180 N72 O24 -","12","1.5","","Xu, Liang; Lei, Haitao; Zhang, Zongyao; Yao, Zhen; Li, Jianfeng; Yu, Zhiyong; Cao, Rui","The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutions.","Physical chemistry chemical physics : PCCP","2017","19","15","9755","9761","10.1039/c6cp08495h","","","0.71073","MoKα","","0.1465","0.0994","","","0.2571","0.298","","","","","","1.089","","","","has coordinates","196524","2020-10-21","18:00:00",""
"7227531","9.181","0.003","9.435","0.003","18.057","0.005","97.901","0.005","104.26","0.005","102.17","0.005","1452","0.8","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","k161003","","- C34 H27 F2 N O2 Pt Si -","- C34 H27 F2 N O2 Pt Si -","- C68 H54 F4 N2 O4 Pt2 Si2 -","2","1","","Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook","Steric effect on excimer formation in planar Pt(ii) complexes.","Physical chemistry chemical physics : PCCP","2017","19","7","5486","5494","10.1039/c6cp08651a","","","0.71073","MoKα","","0.0358","0.03","","","0.0695","0.0851","","","","","","1.03","","","","has coordinates","193916","2020-10-21","18:00:00",""
"7227532","10.3177","0.0009","7.676","0.0007","19.0308","0.0016","90","","92.402","0.001","90","","1505.9","0.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","k161102","","- C16 H13 F2 N O2 Pt -","- C16 H13 F2 N O2 Pt -","- C64 H52 F8 N4 O8 Pt4 -","4","1","","Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook","Steric effect on excimer formation in planar Pt(ii) complexes.","Physical chemistry chemical physics : PCCP","2017","19","7","5486","5494","10.1039/c6cp08651a","","","0.71073","MoKα","","0.0353","0.0286","","","0.0746","0.0793","","","","","","1.045","","","","has coordinates","193916","2020-10-21","18:00:00",""
"7227539","15.2729","0.0008","6.9098","0.0004","23.4483","0.0011","90","","91.266","0.004","90","","2474","0.2","123","0.1","123","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 B F2 N O2 -","- C14 H12 B F2 N O2 -","- C112 H96 B8 F16 N8 O16 -","8","2","","Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys","Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.","Physical chemistry chemical physics : PCCP","2017","19","8","5705","5708","10.1039/c7cp00063d","","x-ray","1.54184","CuKα","","0.103","0.0866","","","0.2297","0.2377","","","","","","1.168","","","","has coordinates","193909","2020-10-21","18:00:00",""
"7227540","31.155","0.006","7.7105","0.0015","11.419","0.002","90","","90","","90","","2743.1","0.9","170","","170","","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C15 H15 B F2 N2 O -","- C15 H15 B F2 N2 O -","- C120 H120 B8 F16 N16 O8 -","8","2","","Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys","Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.","Physical chemistry chemical physics : PCCP","2017","19","8","5705","5708","10.1039/c7cp00063d","","","0.71073","MoKα","","0.0502","0.0365","","","0.0732","0.0786","","","","","","1.072","","","","has coordinates","193909","2020-10-21","18:00:00",""
"7227676","8.0533","0.0008","25.607","0.003","45.045","0.005","90","","90","","90","","9289.2","1.8","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H13 Co N2 -","- C15 H13 Co N2 -","- C480 H416 Co32 N64 -","32","4","","Reinhardt, Maxwell; Dalgleish, Simon; Shuku, Yoshiaki; Reissig, Louisa; Matsushita, Michio M.; Crain, Jason; Awaga, Kunio; Robertson, Neil","Molecular and thin film properties of cobalt half-sandwich compounds for optoelectronic application.","Physical chemistry chemical physics : PCCP","2017","19","9","6768","6776","10.1039/c6cp08685c","","","0.71075","MoKα","","0.0686","0.051","","","0.1044","0.1138","","","","","","1.089","","","","has coordinates","193917","2020-10-21","18:00:00",""
"7227709","8.0644","0.0005","25.5256","0.0013","7.0058","0.0004","90","","108.253","0.002","90","","1369.57","0.14","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H10 N4 -","- C18 H10 N4 -","- C72 H40 N16 -","4","1","","Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores","Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.","Physical chemistry chemical physics : PCCP","2017","19","9","6721","6730","10.1039/c6cp08078b","","","0.71073","MoKα","","0.0737","0.0537","","","0.1287","0.1385","","","","","","1.081","","","","has coordinates","193918","2020-10-21","18:00:00",""
"7227710","6.8946","0.0009","16.799","0.002","13.329","0.002","90","","93.493","0.006","90","","1540.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H12 N4 O -","- C19 H12 N4 O -","- C76 H48 N16 O4 -","4","1","","Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores","Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.","Physical chemistry chemical physics : PCCP","2017","19","9","6721","6730","10.1039/c6cp08078b","","","0.71073","MoKα","","0.1112","0.0538","","","0.1098","0.1288","","","","","","1.033","","","","has coordinates","193918","2020-10-21","18:00:00",""
"7227776","31.3469","0.0011","31.3469","0.0011","31.3469","0.0011","90","","90","","90","","30802.3","1.9","295","","295","","","","160000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.0794","0.0745","","","0.1998","0.2092","","","","","","1.13","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227777","31.3031","0.0011","31.3031","0.0011","31.3031","0.0011","90","","90","","90","","30673.4","1.9","295","","295","","","","250000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1071","0.0955","","","0.2583","0.2807","","","","","","1.189","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227778","31.2695","0.0018","31.2695","0.0018","31.2695","0.0018","90","","90","","90","","30575","3","295","","295","","","","330000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1019","0.0814","","","0.2122","0.2317","","","","","","1.035","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227779","31.238","0.002","31.238","0.002","31.238","0.002","90","","90","","90","","30482","3","295","","295","","","","410000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1248","0.0922","","","0.2328","0.2494","","","","","","0.96","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227780","31.223","0.003","31.223","0.003","31.223","0.003","90","","90","","90","","30439","5","295","","295","","","","490000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.2266","0.067","","","0.1871","0.2693","","","","","","0.94","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227781","31.179","0.011","31.179","0.011","31.179","0.011","90","","90","","90","","30310","19","295","","295","","","","570000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0699","0.064","","","0.1342","0.1406","","","","","","0.944","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227782","30.988","0.003","30.988","0.003","30.988","0.003","90","","90","","90","","29756","5","295","","295","","","","860000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0863","0.0863","","","0.2187","0.2187","","","","","","1.126","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227783","30.968","0.006","30.968","0.006","30.968","0.006","90","","90","","90","","29699","10","295","","295","","","","990000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0869","0.0865","","","0.2315","0.2326","","","","","","1.174","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227784","30.898","0.003","30.898","0.003","30.898","0.003","90","","90","","90","","29498","5","295","","295","","","","1360000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0924","0.0907","","","0.2341","0.235","","","","","","1.283","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227785","43.6764","0.0014","43.6764","0.0014","28.1864","0.0009","90","","90","","120","","46565","3","295","","295","","","","","","","","","4","R 3 2","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1379","0.1354","","","0.3715","0.3798","","","","","","1.946","","","","has coordinates","195186","2020-10-21","18:00:00",""
"7227786","43.367","0.006","43.367","0.006","28.09","0.005","90","","90","","120","","45751","12","194.98","0.1","194.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.1291","0.1122","","","0.2798","0.2938","","","","","","1.283","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227787","43.643","0.013","43.643","0.013","28.059","0.013","90","","90","","120","","46284","3","219.98","0.1","219.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0949","0.074","","","0.1509","0.1618","","","","","","1.181","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227788","43.26","0.016","43.26","0.016","28.104","0.016","90","","90","","120","","45548","4","244.98","0.1","244.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.1079","0.0812","","","0.1846","0.2034","","","","","","0.995","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227789","31.2093","0.0016","31.2093","0.0016","31.2093","0.0016","90","","90","","90","","30398","3","269.99","0.1","269.99","0.1","","","","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0652","0.0594","","","0.1473","0.1534","","","","","","1.086","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227790","31.2093","0.0007","31.2093","0.0007","31.2093","0.0007","90","","90","","90","","30398.5","1.2","295.01","0.1","295.01","0.1","","","","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0522","0.0485","","","0.1296","0.1326","","","","","","1.092","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227791","10.0478","0.0003","10.3511","0.0003","14.6556","0.0005","90","","90","","90","","1524.27","0.08","200","2","200","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H7 N O S -","- C8 H7 N O S -","- C64 H56 N8 O8 S8 -","8","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0346","0.0298","","","0.0794","0.0831","","","","","","1.06","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227792","6.9208","0.0003","7.5423","0.0004","8.8756","0.0005","85.0711","0.0017","82.0272","0.0016","89.0243","0.0017","457.11","0.04","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H6 Br N S2 -","- C8 H6 Br N S2 -","- C16 H12 Br2 N2 S4 -","2","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0257","0.0241","","","0.0682","0.0688","","","","","","1.057","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227793","7.025","0.0003","8.6002","0.0004","13.5237","0.0006","90","","100.788","0.0017","90","","802.61","0.06","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 N S2 -","- C8 H7 N S2 -","- C32 H28 N4 S8 -","4","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.039","0.0337","","","0.0807","0.0831","","","","","","1.102","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227794","7.3765","0.0002","18.9914","0.0007","7.7127","0.0003","90","","118.059","0.0013","90","","953.48","0.06","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 I N S2 -","- C8 H6 I N S2 -","- C32 H24 I4 N4 S8 -","4","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0267","0.0208","","","0.0452","0.0468","","","","","","1.115","","","","has coordinates","195187","2020-10-21","18:00:00",""