#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014652.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2014652 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m67 _journal_page_last m70 _publ_section_title ; (Di-2-pyridylamine-\k^2^N,N')(naphthalene-2,3-diolato-\k^2^O,O')palladium(II) monohydrate and (di-2-pyridylamine-\k^2^N,N')(2-oxidonaphthalene-3-carboxylato- \k^2^O,O')palladium(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_cif_authors_sg_Hall -p_2yn loop_ _publ_author_name 'Yue Wang' 'Yu Mizubayashi' 'Mamiko Odoko' 'Nobuo Okabe' _chemical_formula_moiety 'C21 H15 N3 O3 Pd' _chemical_formula_sum 'C21 H15 N3 O3 Pd' _chemical_formula_iupac '[Pd (C11 H6 O3) (C10 H9 N3)]' _chemical_formula_weight 463.76 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.168(9) _cell_length_b 11.500(10) _cell_length_c 13.195(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.94(3) _cell_angle_gamma 90.00 _cell_volume 1840(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296.1 _exptl_crystal_density_diffrn 1.675 _diffrn_ambient_temperature 296.1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Pd1 0.115867(13) 0.125471(14) 0.673166(10) 0.03125(6) Uani d . 1 . . Pd O1 0.03908(13) 0.19139(13) 0.54965(10) 0.0424(4) Uani d . 1 . . O O2 0.19859(12) 0.01124(13) 0.59521(10) 0.0396(4) Uani d . 1 . . O O3 0.23466(13) -0.09666(13) 0.46524(10) 0.0431(4) Uani d . 1 . . O N1 0.19704(14) 0.07313(15) 0.80496(12) 0.0335(4) Uani d . 1 . . N N2 0.03220(14) 0.24079(15) 0.75112(12) 0.0347(4) Uani d . 1 . . N N3 0.17842(15) 0.25870(14) 0.87884(12) 0.0371(4) Uani d . 1 . . N H3 0.2202 0.3106 0.9091 0.044 Uiso calc R 1 . . H C1 0.00333(19) 0.23125(19) 0.37928(16) 0.0409(5) Uani d . 1 . . C H1 -0.0338 0.2975 0.3980 0.049 Uiso calc R 1 . . H C2 0.05458(17) 0.16168(18) 0.45490(15) 0.0338(5) Uani d . 1 . . C C3 0.11826(17) 0.06436(18) 0.42658(14) 0.0323(5) Uani d . 1 . . C C4 0.11931(18) 0.03922(19) 0.32344(14) 0.0360(5) Uani d . 1 . . C H4 0.1593 -0.0250 0.3046 0.043 Uiso calc R 1 . . H C5 0.0635(2) 0.0788(2) 0.14106(16) 0.0507(6) Uani d . 1 . . C H5 0.1017 0.0138 0.1211 0.061 Uiso calc R 1 . . H C6 0.0084(2) 0.1472(3) 0.06933(17) 0.0602(7) Uani d . 1 . . C H6 0.0090 0.1283 0.0008 0.072 Uiso calc R 1 . . H C7 -0.0491(2) 0.2456(2) 0.09800(18) 0.0600(7) Uani d . 1 . . C H7 -0.0864 0.2915 0.0482 0.072 Uiso calc R 1 . . H C8 -0.0510(2) 0.2749(2) 0.19756(17) 0.0539(7) Uani d . 1 . . C H8 -0.0894 0.3408 0.2153 0.065 Uiso calc R 1 . . H C9 0.00523(18) 0.2055(2) 0.27509(15) 0.0400(5) Uani d . 1 . . C C10 0.06307(18) 0.10589(19) 0.24673(15) 0.0379(5) Uani d . 1 . . C C12 0.21851(17) 0.14723(17) 0.88317(15) 0.0333(5) Uani d . 1 . . C C13 0.28289(19) 0.1136(2) 0.97084(16) 0.0429(5) Uani d . 1 . . C H13 0.2976 0.1658 1.0241 0.051 Uiso calc R 1 . . H C14 0.3240(2) 0.0031(2) 0.97755(18) 0.0526(6) Uani d . 1 . . C H14 0.3676 -0.0203 1.0353 0.063 Uiso calc R 1 . . H C15 0.3006(2) -0.0735(2) 0.89812(17) 0.0535(7) Uani d . 1 . . C H15 0.3275 -0.1492 0.9018 0.064 Uiso calc R 1 . . H C16 0.2373(2) -0.03631(19) 0.81426(16) 0.0442(6) Uani d . 1 . . C H16 0.2210 -0.0884 0.7611 0.053 Uiso calc R 1 . . H C22 0.07996(18) 0.29809(18) 0.83233(15) 0.0345(5) Uani d . 1 . . C C23 0.0306(2) 0.39648(19) 0.87102(16) 0.0458(6) Uani d . 1 . . C H23 0.0666 0.4385 0.9242 0.055 Uiso calc R 1 . . H C24 -0.0708(2) 0.4300(2) 0.82984(18) 0.0559(7) Uani d . 1 . . C H24 -0.1048 0.4954 0.8545 0.067 Uiso calc R 1 . . H C25 -0.1232(2) 0.3657(2) 0.75058(17) 0.0547(7) Uani d . 1 . . C H25 -0.1939 0.3853 0.7236 0.066 Uiso calc R 1 . . H C26 -0.06961(18) 0.2741(2) 0.71324(16) 0.0433(6) Uani d . 1 . . C H26 -0.1044 0.2323 0.6593 0.052 Uiso calc R 1 . . H C31 0.18620(17) -0.01180(18) 0.49915(15) 0.0333(5) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.03628(9) 0.02982(8) 0.02671(8) 0.00007(8) -0.00274(6) -0.00262(7) O1 0.0512(10) 0.0461(9) 0.0287(7) 0.0125(8) -0.0034(7) -0.0024(7) O2 0.0489(10) 0.0394(9) 0.0292(7) 0.0101(7) -0.0042(7) -0.0031(6) O3 0.0584(10) 0.0383(9) 0.0318(8) 0.0151(7) -0.0018(7) -0.0035(6) N1 0.0389(10) 0.0302(9) 0.0306(9) -0.0007(8) -0.0010(7) -0.0008(7) N2 0.0377(10) 0.0365(10) 0.0289(9) 0.0026(8) -0.0019(7) -0.0030(7) N3 0.0423(11) 0.0298(10) 0.0369(9) -0.0037(8) -0.0093(8) -0.0051(7) C1 0.0445(14) 0.0385(13) 0.0389(12) 0.0069(11) -0.0009(10) 0.0007(10) C2 0.0336(12) 0.0367(12) 0.0302(10) -0.0038(9) -0.0025(9) -0.0009(8) C3 0.0344(12) 0.0307(11) 0.0312(11) -0.0054(9) -0.0002(8) 0.0000(9) C4 0.0385(12) 0.0349(12) 0.0344(11) -0.0028(10) 0.0016(9) -0.0015(9) C5 0.0562(16) 0.0614(16) 0.0343(12) -0.0024(13) 0.0024(11) -0.0025(11) C6 0.0680(18) 0.082(2) 0.0299(12) -0.0073(16) -0.0002(12) 0.0050(12) C7 0.0697(18) 0.0697(19) 0.0391(13) 0.0017(15) -0.0036(12) 0.0198(12) C8 0.0640(17) 0.0535(16) 0.0430(13) 0.0084(13) -0.0031(12) 0.0131(12) C9 0.0426(13) 0.0444(13) 0.0324(11) -0.0039(11) 0.0001(9) 0.0067(10) C10 0.0389(12) 0.0426(14) 0.0320(11) -0.0070(10) 0.0013(9) 0.0010(9) C12 0.0329(11) 0.0340(13) 0.0327(11) -0.0020(9) 0.0010(8) -0.0003(8) C13 0.0482(14) 0.0457(14) 0.0329(11) 0.0018(12) -0.0065(9) -0.0021(10) C14 0.0591(17) 0.0575(16) 0.0390(13) 0.0121(13) -0.0090(11) 0.0055(11) C15 0.0715(18) 0.0417(14) 0.0461(14) 0.0172(13) -0.0019(12) 0.0041(11) C16 0.0577(15) 0.0336(12) 0.0408(12) 0.0062(11) 0.0009(11) -0.0035(10) C22 0.0391(12) 0.0339(12) 0.0302(10) -0.0016(10) 0.0017(9) 0.0000(9) C23 0.0581(15) 0.0406(15) 0.0377(12) 0.0069(11) -0.0013(11) -0.0084(10) C24 0.0648(17) 0.0535(16) 0.0489(15) 0.0212(14) 0.0027(13) -0.0088(12) C25 0.0484(15) 0.0702(18) 0.0445(13) 0.0232(14) -0.0028(11) -0.0060(13) C26 0.0387(13) 0.0567(15) 0.0332(11) 0.0066(11) -0.0041(10) -0.0041(10) C31 0.0340(12) 0.0321(12) 0.0337(11) -0.0041(9) 0.0015(9) 0.0002(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd1 O1 . 1.9600(16) yes Pd1 O2 . 1.9938(17) yes Pd1 N2 . 2.0084(19) yes Pd1 N1 . 2.0165(19) yes O1 C2 . 1.325(2) no O2 C31 . 1.291(2) no O3 C31 . 1.243(2) no N1 C12 . 1.346(3) no N1 C16 . 1.352(3) no N2 C22 . 1.346(3) no N2 C26 . 1.351(3) no N3 C12 . 1.371(3) no N3 C22 . 1.375(3) no N3 H3 . 0.8600 no C1 C9 . 1.408(3) no C1 H1 . 0.9300 no C2 C1 . 1.385(3) no C3 C4 . 1.393(3) no C3 C2 . 1.429(3) no C3 C31 . 1.494(3) no C4 H4 . 0.9300 no C5 C10 . 1.429(3) no C5 H5 . 0.9300 no C6 C5 . 1.362(3) no C6 H6 . 0.9300 no C7 C6 . 1.400(4) no C7 H7 . 0.9300 no C8 C7 . 1.358(3) no C8 H8 . 0.9300 no C9 C10 . 1.412(3) no C9 C8 . 1.425(3) no C10 C4 . 1.400(3) no C12 C13 . 1.395(3) no C13 C14 . 1.366(3) no C13 H13 . 0.9300 no C14 C15 . 1.380(3) no C14 H14 . 0.9300 no C15 C16 . 1.362(3) no C15 H15 . 0.9300 no C16 H16 . 0.9300 no C22 C23 . 1.398(3) no C23 C24 . 1.360(3) no C23 H23 . 0.9300 no C24 C25 . 1.390(3) no C24 H24 . 0.9300 no C25 C26 . 1.354(3) no C25 H25 . 0.9300 no C26 H26 . 0.9300 no _cod_database_code 2014652