# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-13T06:59:01+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. A') 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
"1505688","17.4953","0.0009","17.5283","0.0009","30.01","0.002","90","","96.766","0.005","90","","9138.9","0.9","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C91 H130 Cl2 N6 O6 Zn2 -","- C91 H130 Cl2 N6 O6 Zn2 -","- C364 H520 Cl8 N24 O24 Zn8 -","4","1","","Görner, Helmut; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni","Photoinduced intramolecular proton transfer of phenol-containing ligands and their zinc complexes.","The journal of physical chemistry. A","2006","110","8","2587","2594","10.1021/jp053662p","","","0.71073","MoKα","","0.0999","0.0814","","","0.1664","0.1744","","","","","","1.166","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505698","9.376","0.004","18.932","0.008","20.837","0.008","96.88","0.04","101.14","0.04","104.49","0.04","3458","3","177","2","177","2","","","","","","","chemical synthesis","8","P -1","-P 1","2","Zn(II) complex","","","- C69 H78 B2 Cl2 F4 N10 O10 Zn -","- C69 H78 B2 Cl2 F4 N10 O10 Zn -","- C138 H156 B4 Cl4 F8 N20 O20 Zn2 -","2","1","","Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond","Electron transfer in self-assembled orthogonal structures.","The journal of physical chemistry. A","2006","110","26","7994","8002","10.1021/jp054992c","","","0.947","synchrotronDCI","","0.0399","0.0398","","0.1049","","0.1048","","","1.042","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505723","7.558","0.002","4.9822","0.0014","16.015","0.004","90","","92.395","0.006","90","","602.5","0.3","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H3 Cl O4 -","- C4 H3 Cl O4 -","- C16 H12 Cl4 O16 -","4","1","","Wong, Alan; Pike, Kevin J.; Jenkins, Rob; Clarkson, Guy J.; Anupõld, Tiit; Howes, Andrew P.; Crout, David H. G.; Samoson, Ago; Dupree, Ray; Smith, Mark E.","Experimental and theoretical 17O NMR study of the influence of hydrogen-bonding on C=O and O-H oxygens in carboxylic solids.","The journal of physical chemistry. A","2006","110","5","1824","1835","10.1021/jp055807y","","","0.71073","MoKα","","0.0423","0.031","","","0.0734","0.077","","","","","","0.985","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505724","17.4135","0.0011","10.5109","0.0007","17.2309","0.0011","90","","96.324","0.001","90","","3134.6","0.4","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","tris(N,N-diethyldithiocarbamate)(2,2'-Bipyridyl)ytterbium(III)","","- C25 H38 N5 S6 Yb -","- C25 H38 N5 S6 Yb -","- C100 H152 N20 S24 Yb4 -","4","1","","Liu, G. K.; Jensen, M. P.; Almond, P. M.","Systematic behavior of charge-transfer transitions and energy level variation in soft donor complexes of the trivalent lanthanides.","The journal of physical chemistry. A","2006","110","6","2081","2088","10.1021/jp0558674","","","0.71073","MoKα","","0.0392","0.025","","","0.0495","0.0526","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505726","7.827","0.0005","4.8647","0.0005","20.2212","0.0016","90","0.008","92.791","0.006","90","0.007","769.03","0.11","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 -","- C24 H16 -","- C48 H32 -","2","0.5","","Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E.","Energetics of the thermal dimerization of acenaphthylene to heptacyclene.","The journal of physical chemistry. A","2006","110","6","2299","2307","10.1021/jp056275o","","","1.5418","CuKα","","0.049","0.0367","","","0.0858","0.0909","","","","","","1.015","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505728","5.7128","0.0014","14.346","0.004","6.9722","0.0017","90","","97.468","0.003","90","","566.6","0.3","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C16 H16 Co2 N8 O4 S4 -","- C16 H16 Co2 N8 O4 S4 -","- C16 H16 Co2 N8 O4 S4 -","1","0.25","","Shi, Jing-Min; Sun, You-Min; Zhang, Xia; Yi, Long; Cheng, Peng; Liu, Lian-Dong","Magnetic study on a two-dimensional coordination polymer with mixed bridging ligands.","The journal of physical chemistry. A","2006","110","24","7677","7681","10.1021/jp056487l","","","0.71073","MoKα","","0.036","0.0317","","","0.0771","0.0789","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505729","11.1557","0.0008","12.5428","0.0009","8.0282","0.0006","90","","97.45","0.001","90","","1113.85","0.14","213","2","213","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H9 F3 -","- C15 H9 F0.96 -","- C60 H36 F3.84 -","4","1","","Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M.","CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations.","The journal of physical chemistry. A","2006","110","11","3954","3960","10.1021/jp056662y","","","0.71073","MoKα","","0.0492","0.0409","","","0.1181","0.1249","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505734","9.5714","0.0002","9.5714","0.0002","9.5714","0.0002","90","","90","","90","","876.85","0.03","100","2","100","2","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","","","- C12 H12 Cr -","- C12 H12 Cr -","- C48 H48 Cr4 -","4","0.166667","","Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu","Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function.","The journal of physical chemistry. A","2006","110","20","6545","6551","10.1021/jp057516v","","","0.71073","MoKα","","0.0498","0.0295","","","0.0564","0.0751","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505735","33.46","0.01","8.032","0.002","48.84","0.01","90","","103.43","0.03","90","","12767","6","294","","294","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H24 N2 O4 S6 -","- C34 H24 N2 O4 S6 -","- C544 H384 N32 O64 S96 -","16","2","","Jousselme, Bruno; Blanchard, Philippe; Allain, Magali; Levillain, Eric; Dias, Marylène; Roncali, Jean","Structural control of the electronic properties of photodynamic azobenzene-derivatized pi-conjugated oligothiophenes.","The journal of physical chemistry. A","2006","110","10","3488","3494","10.1021/jp060254s","","","0.71073","MoKα","","0.285","0.107","","0.477","","0.159","","","3.297","","","1.376","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505746","8.823","0.003","13.007","0.005","14.424","0.006","81.912","0.006","80.385","0.006","74.07","0.007","1561.5","1","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C39.5 H25.5 Mg N9.5 O -","- C39.5 H20.5 Mg N9.5 O -","- C79 H41 Mg2 N19 O2 -","2","1","","Wong, Alan; Ida, Ramsey; Mo, Xin; Gan, Zhehong; Poh, Jennifer; Wu, Gang","Solid-state 25Mg NMR spectroscopic and computational studies of organic compounds. square-pyramidal magnesium(II) ions in aqua(magnesium) phthalocyanine and chlorophyll a.","The journal of physical chemistry. A","2006","110","33","10084","10090","10.1021/jp061350w","","","0.71073","MoKα","","0.2174","0.0655","","","0.0931","0.1156","","","","","","0.778","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505760","6.8991","0.001","7.2227","0.0011","31.435","0.005","93.322","0.003","93.237","0.003","93.007","0.003","1558.8","0.4","183","2","163","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H17 N O3 -","- C19 H17 N O3 -","- C76 H68 N4 O12 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71073","MoKα","","0.1599","0.0807","","","0.2068","0.246","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505761","8.0445","0.0009","8.5236","0.0009","14.1707","0.0015","74.95","0.002","82.264","0.002","77.374","0.002","912.51","0.17","183","2","183","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H23 N O3 -","- C22 H23 N O3 -","- C44 H46 N2 O6 -","2","1","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71073","MoKα","","0.0726","0.0573","","","0.1614","0.1878","","","","","","0.82","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505762","14.193","0.004","7.299","0.002","17.052","0.005","90","","95.895","0.005","90","","1757.2","0.9","183","2","183","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H21 N O3 -","- C21 H21 N O3 -","- C84 H84 N4 O12 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71069","MoKα","","0.1209","0.096","","","0.2503","0.2656","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516731","11.247","0.002","15.014","0.002","25.636","0.005","90","","102.346","0.008","90","","4228.8","1.3","293","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C23 H15 Cr O5 P -","- C23 H15 Cr O5 P -","- C184 H120 Cr8 O40 P8 -","8","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.041","","","","0.038","","","","","","1.46","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516732","13.2726","0.0009","15.6622","0.0009","8.6557","0.0006","90","","106.297","0.011","90","","1727","0.2","200","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H11 Cr O5 P -","- C17 H11 Cr O5 P -","- C68 H44 Cr4 O20 P4 -","4","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.035","","","","0.038","","","","","","1.34","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516733","13.352","0.003","15.931","0.003","8.707","0.001","90","","105.98","0.01","90","","1780.5","0.6","293","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H11 O5 P W -","- C17 H11 O5 P W -","- C68 H44 O20 P4 W4 -","4","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.031","","","","0.02","","","","","","1.78","","","","has coordinates","176729","2020-10-21","18:00:00",""