# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-09-24T07:22:26+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. B') AND volume = 110 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
"1505689","8.745","0.004","10.993","0.005","10.41","0.005","90","","102.383","0.002","90","","977.5","0.8","148.1","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H12 Cl N3 -","- C8 H12 Cl N3 -","- C32 H48 Cl4 N12 -","4","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.7107","MoKα","","","0.034","","","","0.082","","","","","","1.092","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505690","7.216","0.001","13.874","0.002","10.896","0.002","90","","99.055","0.005","90","","1077.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[nbmim]Cl.H2O","1-butyronitrile-3-methylimidazolium chloride. H2O","","- C8 H14 Cl N3 O -","- C8 H14 Cl N3 O -","- C32 H56 Cl4 N12 O4 -","4","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.71069","MoKα","","0.0553","0.0532","","","0.1534","0.1569","","","","","","1.07","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505691","7.866","0.002","7.928","0.002","9.05","0.002","87.38","0.006","87.004","0.006","75.926","0.005","546.4","0.2","143.1","","","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H12 I N3 -","- C8 H12 I N3 -","- C16 H24 I2 N6 -","2","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.7107","MoKα","","","0.029","","","","0.087","","","","","","1.064","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505692","14.257","0.004","38.099","0.01","16.146","0.004","90","","105.981","0.005","90","","8431","4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C64 H67 N6 O25.5 S4 -","- C64 H47 N6 O25.25 S4 -","- C256 H188 N24 O101 S16 -","4","1","","Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Ma, Yu-Hong; Yang, En-Cui","The structure and thermodynamics of calix[n]arene complexes with dipyridines and phenanthroline in aqueous solution studied by microcalorimetry and NMR spectroscopy.","The journal of physical chemistry. B","2006","110","7","3428","3434","10.1021/jp0545703","","","0.71073","MoKα","","0.2965","0.1654","","","0.3793","0.4583","","","","","","1.236","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1505693","25.09153","0.00018","25.09153","","25.09153","","90","","90","","90","","15797.2","0.11","5","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al2.75 Na2.59 O12 Si3.25 -","- Al2.7522 Na2.5885 O12 Si3.2478 -","- Al88.0704 Na82.832 O384 Si103.93 -","32","0.333333","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.02326","","1.91","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505694","25.10741","0.00016","25.10741","","25.10741","","90","","90","","90","","15827.3","0.1","5","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al0.92 D0.38 Na0.91 O4.19 Si1.08 -","- Al0.9174 D0.3798 Na0.906333 O4.18967 Si1.0826 -","- Al88.0704 D36.4608 Na87.008 O402.208 Si103.93 -","96","1","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.01929","","1.81","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505695","25.10442","0.00014","25.10442","","25.10442","","90","","90","","90","","15821.6","0.09","5","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al0.92 D0.89 Na0.84 O4.45 Si1.08 -","- Al0.9174 D0.8924 Na0.8435 O4.44607 Si1.0826 -","- Al88.0704 D85.6704 Na80.976 O426.822 Si103.93 -","96","1","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.0163","","1.5","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505696","25.05049","0.00015","25.05049","","25.05049","","90","","90","","90","","15719.9","0.09","5","","5","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al2.75 D4.1 Na2.92 O14.05 Si3.25 -","- Al2.7522 D4.0998 Na2.9195 O14.0503 Si3.2478 -","- Al88.0704 D131.194 Na93.424 O449.61 Si103.93 -","32","0.333333","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.0194","","1.49","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505697","12.905","0.002","21.344","0.004","5.1279","0.001","90","","90","","90","","1412.5","0.4","150","2","150","2","","","","","","","","3","C 2 2 21","C 2c 2","20","","","","- F1.28 O48 Si24 -","- F1.28 O48 Si24 -","- F1.28 O48 Si24 -","1","0.125","","Burton, Allen; Darton, Richard J.; Davis, Mark E.; Hwang, Song-Jong; Morris, Russell E.; Ogino, Isao; Zones, Stacey I.","Structure-directing agent location and non-centrosymmetric structure of fluoride-containing zeolite SSZ-55.","The journal of physical chemistry. B","2006","110","11","5273","5278","10.1021/jp054950o","","","0.6897","synchrotron","","0.0403","0.0388","","","0.1079","0.1085","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505699","14.138","0.004","5.0768","0.0018","14.813","0.005","90","","99.545","0.002","90","","1048.5","0.6","293","1","293","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-H-pyrrole-2-carboxylic acid amide","","- C5 H6 N2 O -","- C5 H6 N2 O -","- C40 H48 N16 O8 -","8","1","","Grabowski, Sławomir J; Dubis, Alina T.; Palusiak, Marcin; Leszczynski, Jerzy","Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).","The journal of physical chemistry. B","2006","110","12","5875","5882","10.1021/jp055334v","","","0.71069","MoKα","","","0.0277","","","","0.0777","","","","","","0.877","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505700","12.12","0.03","20.95","0.05","27.35","0.05","90.87","0.19","91.28","0.18","103.59","0.18","6747","3","296.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H32 Li Ni O8 S10 -","- C22 H32 Li Ni O8 S10 -","- C176 H256 Li8 Ni8 O64 S80 -","8","4","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0995","","","","0.3736","","","","","","1.065","","","","has coordinates","210235","2020-10-21","18:00:00",""
"1505701","30.03","0.04","11.327","0.017","10.357","0.019","90","","106.47","0.05","90","","3378","9","100.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Na Ni O8 S10 -","- C22 H32 Na Ni O8 S10 -","- C88 H128 Na4 Ni4 O32 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0599","","","","0.2002","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505702","10.477","0.015","11.588","0.02","14.498","0.017","90","","92.58","0.04","90","","1758","4","296.1","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C22 H32 Na Ni O8 S10 -","- C22 H32 Na Ni O8 S10 -","- C44 H64 Na2 Ni2 O16 S20 -","2","0.25","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0862","","","","0.2908","","","","","","1.201","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505703","29.872","0.01","11.268","0.006","10.309","0.005","90","","106.376","0.017","90","","3329","3","93.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 K Ni O8 S10 -","- C22 H32 K Ni O8 S10 -","- C88 H128 K4 Ni4 O32 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0206","","","","0.0519","","","","","","0.978","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505704","10.472","0.016","11.584","0.014","14.494","0.015","90","","92.61","0.04","90","","1756","4","296.1","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C22 H32 K Ni O8 S10 -","- C22 H32 K Ni O8 S10 -","- C44 H64 K2 Ni2 O16 S20 -","2","0.25","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0423","","","","0.1385","","","","","","1.105","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505705","30.614","0.015","11.144","0.006","10.275","0.004","90","","106.24","0.018","90","","3366","3","100.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Ni O8 Rb S10 -","- C22 H32 Ni O8 Rb S10 -","- C88 H128 Ni4 O32 Rb4 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0338","","","","0.0801","","","","","","1.051","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505706","31.19","0.05","11.346","0.014","10.41","0.013","90","","107.04","0.05","90","","3522","8","298.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Ni O8 Rb S10 -","- C22 H32 Ni O8 Rb S10 -","- C88 H128 Ni4 O32 Rb4 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0421","","","","0.0977","","","","","","0.809","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505707","12.196","0.002","26.506","0.005","7.2171","0.0014","90","","102.83","0.03","90","","2274.8","0.8","273","2","273","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 N6 Ni O2 S4 -","- C20 H11 N6 Ni O2 S4 -","- C80 H44 N24 Ni4 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0391","0.0264","","","0.0624","0.0658","","","","","","0.97","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505708","12.176","0.002","26.492","0.005","7.2027","0.0014","90","","102.82","0.03","90","","2265.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.01 N6 Ni0.99 O2 S4 -","- C20 H11 N6 Ni O2 S4 -","- C80 H44 N24 Ni4 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0537","0.0373","","","0.0846","0.1014","","","","","","0.96","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505709","12.152","0.002","26.427","0.005","7.1924","0.0014","90","","102.85","0.03","90","","2251.9","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.04 N6 Ni0.96 O2 S4 -","- C20 H11 Au0.0353 N6 Ni0.9647 O2 S4 -","- C80 H44 Au0.1412 N24 Ni3.8588 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1534","0.0544","","","0.0737","0.0914","","","","","","0.912","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505710","12.188","0.002","26.503","0.005","7.215","0.0014","90","","102.93","0.03","90","","2271.5","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.11 N6 Ni0.89 O2 S4 -","- C20 H11 Au0.1062 N6 Ni0.8938 O2 S4 -","- C80 H44 Au0.4248 N24 Ni3.5752 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0758","0.0409","","","0.0735","0.0946","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505711","12.194","0.002","26.577","0.005","7.226","0.0014","90","","102.98","0.03","90","","2282","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.21 N6 Ni0.79 O2 S4 -","- C20 H11 Au0.2082 N6 Ni0.7918 O2 S4 -","- C80 H44 Au0.8328 N24 Ni3.1672 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0724","0.0508","","","0.1017","0.1172","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505712","12.191","0.002","26.626","0.005","7.2551","0.0015","90","","103.02","0.03","90","","2294.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C20 H11 Au0.2676 N6 Ni0.7324 O2 S4 -","- C80 H44 Au1.0704 N24 Ni2.9296 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0415","0.0343","","","0.0772","0.0804","","","","","","1.096","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505713","12.2","0.002","26.524","0.005","7.2281","0.0014","90","","103.03","0.03","90","","2278.7","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.35 N6 Ni0.65 O2 S4 -","- C20 H11 Au0.3479 N6 Ni0.6521 O2 S4 -","- C80 H44 Au1.3916 N24 Ni2.6084 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0494","0.0354","","","0.0793","0.0917","","","","","","1.134","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505714","12.15","0.002","26.553","0.005","7.2316","0.0014","90","","103.14","0.03","90","","2272","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.41 N6 Ni0.59 O2 S4 -","- C20 H11 Au0.4111 N6 Ni0.5889 O2 S4 -","- C80 H44 Au1.6444 N24 Ni2.3556 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0442","0.0326","","","0.064","0.0697","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505715","12.176","0.002","26.582","0.005","7.2458","0.0014","90","","103.15","0.03","90","","2283.7","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.49 N6 Ni0.51 O2 S4 -","- C20 H11 Au0.4883 N6 Ni0.5117 O2 S4 -","- C80 H44 Au1.9532 N24 Ni2.0468 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0751","0.0465","","","0.093","0.102","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505716","12.191","0.002","26.626","0.005","7.2551","0.0015","90","","103.22","0.03","90","","2292.6","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.57 N6 Ni0.43 O2 S4 -","- C20 H11 Au0.5709 N6 Ni0.4291 O2 S4 -","- C80 H44 Au2.2836 N24 Ni1.7164 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.043","0.0338","","","0.0839","0.0865","","","","","","1.161","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505717","12.203","0.002","26.67","0.005","7.2823","0.0015","90","","103.4","0.03","90","","2305.5","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.73 N6 Ni0.27 O2 S4 -","- C20 H11 Au0.7252 N6 Ni0.2748 O2 S4 -","- C80 H44 Au2.9008 N24 Ni1.0992 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0537","0.0425","","","0.0695","0.0723","","","","","","1.098","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505718","12.237","0.002","26.762","0.005","7.3168","0.0015","90","","103.6","0.03","90","","2329","0.8","273","2","273","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au N6 O2 S4 -","- C20 H11 Au N6 O2 S4 -","- C80 H44 Au4 N24 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0741","0.0397","","","0.0878","0.1095","","","","","","1.018","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505719","12.045","0.002","26.43","0.005","7.1337","0.0014","90","","101.88","0.03","90","","2222.4","0.8","103","2","103","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.35 N6 Ni0.65 O2 S4 -","- C20 H11 Au0.354 N6 Ni0.65 O2 S4 -","- C80 H44 Au1.416 N24 Ni2.6 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1394","0.1094","","","0.222","0.2329","","","","","","1.135","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505720","12.061","0.002","26.487","0.005","7.1393","0.0014","90","","102.01","0.03","90","","2230.8","0.8","103","2","103","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.49 N6 Ni0.51 O2 S4 -","- C20 H11 Au0.485 N6 Ni0.51 O2 S4 -","- C80 H44 Au1.94 N24 Ni2.04 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0674","0.0518","","","0.1495","0.188","","","","","","0.944","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505721","7.072","0.004","11.974","0.006","26.325","0.014","89.419","0.01","88.557","0.01","78.817","0.009","2186","2","10","2","10","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C80 H44 Au1.08 N24 Ni2.92 O8 S16 -","4","2","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1643","0.1588","","","0.3869","0.3884","","","","","","1.257","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505722","16.345","0.004","17.334","0.004","14.973","0.003","90","","90","","90","","4242.2","1.7","293","2","293","2","","","","","","","","6","P b n a","-P 2ac 2b","60","","","","- C36 H49 Cl N12 Ni2 O6 -","- C18 H24.5 Cl0.5 N6 Ni O3.5 -","- C144 H196 Cl4 N48 Ni8 O28 -","8","1","","Sarkar, Sumana; Datta, Ayan; Mondal, Amrita; Chopra, Deepak; Ribas, Joan; Rajak, Kajal Krishna; Sairam S M, Sairam; Pati, Swapan K.","Competing magnetic interactions in a dinuclear Ni(II) complex: antiferromagnetic O-H...O moiety and ferromagnetic N3- ligand.","The journal of physical chemistry. B","2006","110","1","12","15","10.1021/jp0556963","","","0.71073","MoKα","","0.1434","0.1057","","","0.1991","0.2139","","","","","","1.283","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505725","8.7852","0.0001","14.581","0.0001","17.7406","0.0005","73.052","0.007","86.854","0.009","69.249","0.007","2029.83","0.14","193.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H29 F18 N4 Ni1.5 O11 -","- C29 H29 F18 N4 Ni1.5 O11 -","- C58 H58 F36 N8 Ni3 O22 -","2","1","","Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji","Experimental evidence for the triplet-like spin state appearing in ground-state singlet biradicals as a key feature for generalized ferrimagnetic spin alignment.","The journal of physical chemistry. B","2006","110","5","2102","2107","10.1021/jp056052y","","","0.7107","MoKα","","","0.057","","","","0.183","","","","","","1.003","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505727","4.892","0.005","4.892","0.005","11.002","0.012","90","","90","","120","","228","0.4","200","","","","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- B F4 Li -","- B F4 Li -","- B3 F12 Li3 -","3","0.5","","Matsumoto, Kazuhiko; Hagiwara, Rika; Mazej, Zoran; Goreshnik, Evgeny; Zemva, Boris","Anomalously large formula unit volume and its effect on the thermal behavior of LiBF4.","The journal of physical chemistry. B","2006","110","5","2138","2141","10.1021/jp0564795","","","0.71069","MoKα","","0.0413","0.0384","","","0.0882","0.0934","","","","","","1.174","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505730","20.392","0.003","41.473","0.006","8.0801","0.0012","90","","90.08","0.003","90","","6833.5","1.7","120","2","120","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C30 H32 S11 -","- C30 H32 S11 -","- C240 H256 S88 -","8","1","","Berridge, Rory; Skabara, Peter J.; Pozo-Gonzalo, Cristina; Kanibolotsky, Alexander; Lohr, Jan; McDouall, Joseph J. W.; McInnes, Eric J. L.; Wolowska, Joanna; Winder, Christoph; Sariciftci, N. Serdar; Harrington, Ross W.; Clegg, William","Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems.","The journal of physical chemistry. B","2006","110","7","3140","3152","10.1021/jp057256h","","","0.686","synchrotron","","0.0972","0.0817","","","0.2215","0.2358","","","","","","1.059","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505731","9.1848","0.0018","17.229","0.003","15.299","0.003","90","","92.8","0.03","90","","2418.1","0.8","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Y(H2O)8]Cl3*15-crown5","","","- C10 H36 Cl3 O13 Y -","- C10 H36 Cl3 O13 Y -","- C40 H144 Cl12 O52 Y4 -","4","1","","Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Eichhöfer, Andreas; Fanghänel, Thomas","Large ground-state and excited-state crystal field splitting of 8-fold-coordinate Cm3+ in [Y(H2O)8]Cl3.15-crown-5.","The journal of physical chemistry. B","2006","110","11","5279","5285","10.1021/jp0574100","","","0.71073","MoKα","","0.0641","0.0472","","","0.1209","0.1338","","","","","","0.886","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505732","13.41","0.002","14.547","0.002","21.17","0.004","90","","103.798","0.003","90","","4010.6","1.1","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C43 H43 F4 Ir N5 O3 P -","- C43 H43 F4 Ir N5 O3 P -","- C172 H172 F16 Ir4 N20 O12 P4 -","4","1","","Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon","Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.","The journal of physical chemistry. B","2006","110","21","10303","10314","10.1021/jp057446s","","","0.71073","MoKα","","0.0623","0.0567","","","0.1247","0.1271","","","","","","1.219","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505733","9.707","0.0008","10.2082","0.0008","19.8603","0.0016","86.894","0.001","88.988","0.002","88.887","0.002","1964.4","0.3","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C44 H41 F4 Ir N3 O5 P -","- C44 H41 F4 Ir N3 O5 P -","- C88 H82 F8 Ir2 N6 O10 P2 -","2","1","","Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon","Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.","The journal of physical chemistry. B","2006","110","21","10303","10314","10.1021/jp057446s","","","0.71073","MoKα","","0.0203","0.0193","","","0.0481","0.0485","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505736","12.3542","0.0006","10.1592","0.0005","10.198","0.0005","90","","96.839","0.004","90","","1270.83","0.11","15","0.1","15","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0373","0.034","","","0.0728","0.0742","","","","","","1.22","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505737","12.366","0.0007","10.1778","0.0005","10.2219","0.0006","90","","97.066","0.004","90","","1276.74","0.12","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0244","0.0226","","","0.035","0.0355","","","","","","1.191","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505738","12.484","0.003","10.265","0.0015","10.3502","0.0013","90","","97.785","0.019","90","","1314.1","0.4","297","2","297","2","100","","100","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1183","0.0553","","","0.0789","0.0944","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505739","12.2733","0.0016","10.1433","0.0006","10.081","0.0005","90","","96.782","0.009","90","","1246.22","0.19","297","2","297","2","550000","","550000","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0942","0.0361","","","0.0492","0.0548","","","","","","0.994","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505740","24.649","0.0012","10.0612","0.0005","10.121","0.0004","90","","107.349","0.007","90","","2395.8","0.2","297","2","297","2","1000000","","1000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1315","0.0566","","","0.0732","0.0878","","","","","","1.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505741","24.3137","0.0013","9.9272","0.0005","9.9246","0.0004","90","","107.205","0.007","90","","2288.3","0.2","297","2","297","2","2000000","","2000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1583","0.0566","","","0.08","0.0937","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505742","24.0842","0.0016","9.797","0.0006","9.767","0.0004","90","","107.171","0.008","90","","2201.8","0.2","297","2","297","2","3100000","","3100000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1073","0.0565","","","0.0914","0.1049","","","","","","1.179","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505743","23.969","0.003","9.7129","0.0012","9.6721","0.0008","90","","107.183","0.016","90","","2151.2","0.5","297","2","297","2","4000000","","4000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1147","0.0597","","","0.1099","0.131","","","","","","1.113","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505744","11.6887","","5.8139","","24.7151","","90","","101.838","","90","","1643.84","","","","298","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Ba0.5 Bi6 Mo2.5 O17 -","- Ba0.5 Bi6 Mo2.5 O17 -","- Ba2 Bi24 Mo10 O68 -","4","1","","Muktha, B.; Aarthi, T.; Madras, Giridhar; Guru Row, T. N.","Substitution effect on the photocatalytic degradation by the series AxBi26-xMo10O68+0.5y (A = Ba, y = 0; A = Bi, La, y = 2): a kinetic study.","The journal of physical chemistry. B","2006","110","21","10280","10286","10.1021/jp060945o","","","0.71073","MoKα","","0.0558","0.0558","","","0.1374","0.1374","","","","1.24","1.24","1.24","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505745","23.748","0.015","13.434","0.008","8.212","0.012","90","","75.34","0.09","90","","2535","4","173","2","173","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C14 H28 Cs Li N2 O4 -","- C14 H28 Cs Li N2 O4 -","- C56 H112 Cs4 Li4 N8 O16 -","4","0.5","","Ichimura, Andrew S.; Huang, Rui H.; Xie, Qingshan; Morganelli, Philip; Burns, Amy; Dye, James L.","One-dimensional zigzag chains of Cs-: the structures and properties of Li+ (cryptand[2.1.1])Cs- and Cs+ (cryptand[2.2.2])Cs-.","The journal of physical chemistry. B","2006","110","25","12293","12301","10.1021/jp061200l","","","0.71069","MoKα","","0.1677","0.1194","","0.3558","0.3003","","","","1.028","1.131","1.131","","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505747","18.1948","0.0002","11.14953","0.00009","11.13725","0.00009","90","","107.733","0.002","90","","2151.99","0.04","300","","300","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Endohedral metallofullerene","","- C89 H8 Sc3 -","- C65.65 H5.4 Sc1.959 -","- C131.3 H10.8 Sc3.918 -","2","0.5","","Nishibori, Eiji; Terauchi, Ikuya; Sakata, Makoto; Takata, Masaki; Ito, Yasuhiro; Sugai, Toshiki; Shinohara, Hisanori","High-resolution analysis of (Sc3C2)@ C80 metallofullerene by third generation synchrotron radiation X-ray powder diffraction.","The journal of physical chemistry. B","2006","110","39","19215","19219","10.1021/jp061740i","powder diffraction","","1.00123","synchrotron","","","","","","","","","0.0436","","","","","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505748","10.3633","0.0007","14.4094","0.0009","13.5082","0.0007","90","","107.873","0.004","90","","1919.8","0.2","296.2","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H27 Cu N O2 -","- C22 H27 Cu N O2 -","- C88 H108 Cu4 N4 O8 -","4","1","","Phongtamrug, Suttinun; Tashiro, Kohji; Miyata, Mikiji; Chirachanchai, Suwabun","Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible molecular assembly framework for host without guest and host with guest.","The journal of physical chemistry. B","2006","110","42","21365","21370","10.1021/jp061778v","","","0.7107","MoKα","","","0.048","","","","0.1186","","","","","","0.919","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505749","18.972","0.001","14.075","0.001","15.806","0.001","90","","114.051","0.002","90","","3854.3","0.4","296.2","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H26 Cu N O3.5 -","- C19 H26 Cu N O3.5 -","- C152 H208 Cu8 N8 O28 -","8","1","","Phongtamrug, Suttinun; Tashiro, Kohji; Miyata, Mikiji; Chirachanchai, Suwabun","Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible molecular assembly framework for host without guest and host with guest.","The journal of physical chemistry. B","2006","110","42","21365","21370","10.1021/jp061778v","","","0.7107","MoKα","","","0.0508","","","","0.1289","","","","","","1.074","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505750","18.068","0.004","19.887","0.004","28.316","0.006","90","","90","","90","","10174","4","105","2","105","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C36 H40 Cl6 N6 O23 Pt3 Y2 -","- C36 H18 Cl6 N6 O23 Pt3 Y2 -","- C288 H144 Cl48 N48 O184 Pt24 Y16 -","8","1","","Szeto, Kai Chung; Lillerud, Karl Petter; Tilset, Mats; Bjørgen, Morten; Prestipino, Carmelo; Zecchina, Adriano; Lamberti, Carlo; Bordiga, Silvia","A thermally stable Pt/Y-based metal-organic framework: Exploring the accessibility of the metal centers with spectroscopic methods using H2O, CH3OH, and CH3CN as probes.","The journal of physical chemistry. B","2006","110","43","21509","21520","10.1021/jp0634611","","","0.71073","MoKα","","0.1093","0.0611","","","0.104","0.1171","","","","","","1.072","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505751","5.4867","0.0011","12.864","0.003","17.893","0.004","97.67","0.03","90.92","0.03","96","0.03","1244.2","0.5","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","","","- C34 H26 -","- C34 H26 -","- C68 H52 -","2","1","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.2091","0.0646","","","0.0887","0.1086","","","","","","0.971","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505752","13.6","0.003","18.604","0.004","5.675","0.0011","90","","90.36","0.03","90","","1435.8","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C38 H34 -","- C38 H34 -","- C76 H68 -","2","0.5","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.1012","0.0491","","","0.1099","0.1293","","","","","","1.024","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505753","9.9754","0.0005","10.8854","0.0009","25.8049","0.0017","90","","98.23","0.004","90","","2773.2","0.3","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","cis-DPDMSB","cis,cis-2,5-Diphenyl-1,4-di-p-methylstyrylbenzene","","- C36 H30 -","- C36 H30 -","- C144 H120 -","4","1","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","x-ray","0.71073","MoKα","","0.2105","0.0657","","","0.1272","0.1467","","","","","","0.954","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505754","8.0544","0.0016","8.7247","0.0017","10.764","0.002","67.07","0.03","88.05","0.03","66.99","0.03","634.9","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C34 H22 F4 -","- C34 H22 F4 -","- C34 H22 F4 -","1","0.5","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.1018","0.0496","","","0.1043","0.1314","","","","","","1.027","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505755","23.4721","0.0008","10.2027","0.0004","25.5957","0.0008","90","","90","","90","","6129.6","0.4","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C7 H12 F6 N2 O6 S2 -","- C7 H12 F6 N2 O6 S2 -","- C112 H192 F96 N32 O96 S32 -","16","2","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.0474","0.04","","","0.0966","0.1007","","","","","","1.107","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505756","8.2731","0.0006","13.0086","0.001","24.9865","0.0018","90","","95.181","0.003","90","","2678.1","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H47 F18 N7 O20 S6 -","- C26 H47 F18 N7 O20 S6 -","- C52 H94 F36 N14 O40 S12 -","2","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.1029","0.0631","","","0.1499","0.1674","","","","","","0.947","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505757","15.2183","0.0002","26.1383","0.0003","15.6211","0.0002","90","","117.554","0.001","90","","5508.97","0.13","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C52 H88 Cu3 F36 N14 O44 S12 -","- C52 H88 Cu3 F36 N14 O44 S12 -","- C104 H176 Cu6 F72 N28 O88 S24 -","2","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.063","0.0577","","","0.1576","0.1661","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505758","14.5423","0.0004","14.5866","0.0003","15.0399","0.0004","82.522","0.002","65.901","0.001","71.849","0.001","2767.31","0.12","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C52 H88 Dy2 F36 N14 O44 S12 -","- C52 H88 Dy2 F36 N14 O44 S12 -","- C52 H88 Dy2 F36 N14 O44 S12 -","1","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.0413","0.0381","","","0.0929","0.0945","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505759","15.224","0.003","8.9383","0.0018","17.234","0.003","90","","114.36","0.03","90","","2136.4","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H26 N3 O2 S -","- C44 H52 N6 O4 S2 -","- C88 H104 N12 O8 S4 -","2","0.5","","de Bettencourt-Dias, Ana; Poloukhtine, Andrei","Phenylthiophene-dipicolinic acid-based emitters with strong solution blue and solid state green emission.","The journal of physical chemistry. B","2006","110","51","25638","25645","10.1021/jp064812e","","","0.71073","MoKα","","0.1055","0.0575","","","0.1231","0.1436","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505763","7.89","0.005","15.945","0.005","13.063","0.005","90","0.005","94.588","0.005","90","0.005","1638.1","1.3","140","","293","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C27 H36 Cu N4 O11 S2 -","- C27 H36 Cu N4 O11 S2 -","- C54 H72 Cu2 N8 O22 S4 -","2","1","","Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi","Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.","The journal of physical chemistry. B","2006","110","51","25565","25567","10.1021/jp065438l","","","0.71069","MoKα","","0.0717","0.069","","","0.1841","0.1854","","","","","","1.154","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505764","24.3572","0.0008","7.9688","0.0002","17.4501","0.0006","90","","105.172","0.001","90","","3268.97","0.18","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H72 Cu2 N8 O22 S4 -","- C52 H72 Cu2 N8 O22 S4 -","- C104 H144 Cu4 N16 O44 S8 -","2","0.5","","Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi","Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.","The journal of physical chemistry. B","2006","110","51","25565","25567","10.1021/jp065438l","","","0.71073","MoKα","","0.0528","0.0468","","","0.1272","0.133","","","","","","0.909","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505765","9.9059","0.0001","11.5257","0.0002","12.3039","0.0002","67.909","0.001","73.791","0.001","76.086","0.001","1235.32","0.03","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H7 Er F18 O8 -","- C15 H7 Er F18 O8 -","- C30 H14 Er2 F36 O16 -","2","1","","Tan, Rendy H. C.; Motevalli, Majid; Abrahams, Isaac; Wyatt, Peter B.; Gillin, William P.","Quenching of IR luminescence of erbium, neodymium, and ytterbium beta-diketonate complexes by ligand C-H and C-D bonds.","The journal of physical chemistry. B","2006","110","48","24476","24479","10.1021/jp0654462","","","0.71073","MoKα","","0.0276","0.0265","","","0.067","0.0678","","","","","","1.073","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505766","8.534","0.003","21.189","0.005","17.251","0.008","90","","90","","90","","3119","2","160","2","160","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C20 H4 Cs Er F24 O8 -","- C20 H4 Cs Er F24 O8 -","- C80 H16 Cs4 Er4 F96 O32 -","4","0.5","","Tan, Rendy H. C.; Motevalli, Majid; Abrahams, Isaac; Wyatt, Peter B.; Gillin, William P.","Quenching of IR luminescence of erbium, neodymium, and ytterbium beta-diketonate complexes by ligand C-H and C-D bonds.","The journal of physical chemistry. B","2006","110","48","24476","24479","10.1021/jp0654462","","","0.71073","MoKα","","0.101","0.043","","","0.1044","0.1288","","","","","","0.97","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516734","18.071","0.004","15.375","0.003","15.554","0.003","104.07","0.03","113.02","0.03","98.53","0.03","3711.9","1.9","270","2","271","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O100 -","- C108 H88 N2 O98.27 -","- C108 H88 N2 O98.27 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.5608","AgKα","","0.101","0.0896","","","0.236","0.2514","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516735","18.025","0.004","15.364","0.003","15.541","0.003","103.83","0.03","113.06","0.03","98.61","0.03","3699.8","1.9","265","2","265","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O97 -","- C106.2 H96 N1.85 O94.12 -","- C106.2 H96 N1.85 O94.12 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.1031","0.0991","","","0.2473","0.2524","","","","","","1.19","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516736","17.97","0.004","15.393","0.003","15.514","0.003","103.18","0.03","113.22","0.03","98.91","0.03","3693.4","1.9","260","2","260","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O99 -","- C98.652 H98 N1.221 O95.153 -","- C98.652 H98 N1.221 O95.153 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.0951","0.0925","","","0.2223","0.2263","","","","","","1.067","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516737","17.915","0.002","15.405","0.003","15.542","0.002","103.04","0.01","113.35","0.01","99.15","0.01","3685.5","1.1","220","2","220","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O102 -","- C108 H98 N2 O101 -","- C108 H98 N2 O101 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.1064","0.0832","","","0.22","0.2503","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516738","17.896","0.002","15.389","0.003","15.519","0.002","103.01","0.01","113.43","0.01","99.07","0.01","3672","1.1","220","2","220","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O100 -","- C105.2 H103 N1.85 O99.74 -","- C105.2 H103 N1.85 O99.74 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.0826","0.0741","","","0.2002","0.2143","","","","","","1.028","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516739","17.78","0.06","15.31","0.06","15.35","0.06","102.76","0.06","113.31","0.06","99.24","0.06","3596","2","20","2","20","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H154 N2 O101 -","- C104 H103 N1.75 O100.336 -","- C104 H103 N1.75 O100.336 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.5608","AgKα","","0.0934","0.0859","","","0.2206","0.2304","","","","","","1.035","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""