data_2013956 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m150 _journal_page_last m152 _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')(2,3-naphthalenediolato-\k^2^O,O')palladium(II) and (2,2'-biquinoline-\k^2^N,N')(2,3-naphthalenediolato-\k^2^O,O')palladium(II) ; loop_ _publ_author_name 'Okabe, Nobuo' 'Hagihara, Kana' 'Odoko, Mamiko' 'Muranishi, Yasunori' _chemical_formula_moiety 'C28 H18 N2 O2 Pd' _chemical_formula_sum 'C28 H18 N2 O2 Pd' _chemical_formula_iupac '[Pd (C10 H6 O2) (C18 H12 N2)]' _chemical_formula_weight 520.86 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 9.859(5) _cell_length_b 19.670(10) _cell_length_c 10.922(5) _cell_angle_alpha 90 _cell_angle_beta 94.33(4) _cell_angle_gamma 90 _cell_volume 2112.0(18) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.638 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 0.78287(4) 0.01197(2) 0.97950(4) 0.03820(10) Uani d . 1.00 . . Pd O1 0.8559(4) 0.0125(2) 1.1546(3) 0.0477(9) Uani d . 1.00 . . O O2 0.8948(4) 0.0951(2) 0.9690(3) 0.0470(9) Uani d . 1.00 . . O N1 0.6515(4) -0.0677(2) 0.9880(4) 0.0410(10) Uani d . 1.00 . . N N2 0.6829(4) 0.0194(2) 0.8098(4) 0.0392(10) Uani d . 1.00 . . N C2 0.5462(5) -0.0632(3) 0.9026(5) 0.0430(10) Uani d . 1.00 . . C C3 0.4356(6) -0.1075(3) 0.8990(6) 0.0500(10) Uani d . 1.00 . . C C4 0.4335(7) -0.1577(3) 0.9848(6) 0.060(2) Uani d . 1.00 . . C C5 0.5433(6) -0.1664(3) 1.0712(6) 0.0500(10) Uani d . 1.00 . . C C6 0.5491(7) -0.2198(3) 1.1587(6) 0.061(2) Uani d . 1.00 . . C C7 0.6585(8) -0.2287(3) 1.2369(6) 0.062(2) Uani d . 1.00 . . C C8 0.7701(7) -0.1841(3) 1.2367(6) 0.061(2) Uani d . 1.00 . . C C9 0.7683(6) -0.1302(3) 1.1557(5) 0.0490(10) Uani d . 1.00 . . C C10 0.6547(6) -0.1204(3) 1.0717(5) 0.0450(10) Uani d . 1.00 . . C C12 0.5607(5) -0.0102(3) 0.8078(5) 0.0420(10) Uani d . 1.00 . . C C13 0.4546(6) 0.0050(3) 0.7189(6) 0.0520(10) Uani d . 1.00 . . C C14 0.4794(6) 0.0484(3) 0.6264(6) 0.056(2) Uani d . 1.00 . . C C15 0.6118(6) 0.0745(3) 0.6175(5) 0.0480(10) Uani d . 1.00 . . C C16 0.6471(7) 0.1131(3) 0.5143(5) 0.056(2) Uani d . 1.00 . . C C17 0.7770(8) 0.1333(3) 0.5052(6) 0.062(2) Uani d . 1.00 . . C C18 0.8772(6) 0.1182(3) 0.6002(6) 0.056(2) Uani d . 1.00 . . C C19 0.8466(6) 0.0829(3) 0.7031(5) 0.0450(10) Uani d . 1.00 . . C C20 0.7135(5) 0.0597(3) 0.7119(5) 0.0420(10) Uani d . 1.00 . . C C21 0.9487(5) 0.0619(3) 1.1745(5) 0.0380(10) Uani d . 1.00 . . C C22 1.0208(6) 0.0713(3) 1.2843(5) 0.0430(10) Uani d . 1.00 . . C C23 1.1226(5) 0.1221(3) 1.3005(5) 0.0400(10) Uani d . 1.00 . . C C24 1.2024(6) 0.1333(3) 1.4123(6) 0.0520(10) Uani d . 1.00 . . C C25 1.2995(7) 0.1836(4) 1.4239(6) 0.061(2) Uani d . 1.00 . . C C26 1.3220(6) 0.2250(4) 1.3249(6) 0.063(2) Uani d . 1.00 . . C C27 1.2484(7) 0.2162(3) 1.2165(6) 0.056(2) Uani d . 1.00 . . C C28 1.1450(5) 0.1658(3) 1.1986(5) 0.0420(10) Uani d . 1.00 . . C C29 1.0638(6) 0.1576(3) 1.0871(5) 0.0430(10) Uani d . 1.00 . . C C30 0.9708(5) 0.1066(3) 1.0743(5) 0.0390(10) Uani d . 1.00 . . C H3 0.3641 -0.1028 0.8389 0.0596 Uiso calc . 1.00 . . H H4 0.3582 -0.1861 0.9855 0.0716 Uiso calc . 1.00 . . H H6 0.4753 -0.2491 1.1619 0.0738 Uiso calc . 1.00 . . H H7 0.6611 -0.2648 1.2920 0.0747 Uiso calc . 1.00 . . H H8 0.8456 -0.1910 1.2916 0.0731 Uiso calc . 1.00 . . H H9 0.8420 -0.1006 1.1563 0.0593 Uiso calc . 1.00 . . H H13 0.3689 -0.0141 0.7234 0.0624 Uiso calc . 1.00 . . H H14 0.4094 0.0608 0.5691 0.0666 Uiso calc . 1.00 . . H H16 0.5806 0.1244 0.4528 0.0671 Uiso calc . 1.00 . . H H17 0.8004 0.1571 0.4365 0.0739 Uiso calc . 1.00 . . H H18 0.9662 0.1324 0.5930 0.0677 Uiso calc . 1.00 . . H H19 0.9134 0.0744 0.7660 0.0538 Uiso calc . 1.00 . . H H22 1.0030 0.0438 1.3503 0.0515 Uiso calc . 1.00 . . H H24 1.1885 0.1060 1.4796 0.0621 Uiso calc . 1.00 . . H H25 1.3501 0.1897 1.4983 0.0733 Uiso calc . 1.00 . . H H26 1.3877 0.2589 1.3330 0.0756 Uiso calc . 1.00 . . H H27 1.2663 0.2441 1.1509 0.0675 Uiso calc . 1.00 . . H H29 1.0742 0.1873 1.0223 0.0514 Uiso calc . 1.00 . . H 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 0.0375(2) 0.0372(2) 0.0399(2) -0.0015(2) 0.0021(2) -0.0010(2) O1 0.053(2) 0.045(2) 0.044(2) -0.009(2) -0.003(2) 0.001(2) O2 0.052(2) 0.049(2) 0.039(2) -0.012(2) -0.005(2) 0.002(2) N1 0.043(2) 0.039(3) 0.042(3) -0.001(2) 0.004(2) -0.006(2) N2 0.041(2) 0.038(2) 0.039(2) 0.007(2) 0.003(2) -0.003(2) C2 0.037(3) 0.044(3) 0.048(3) 0.006(2) 0.001(2) -0.015(2) C3 0.036(3) 0.052(4) 0.060(4) -0.002(3) -0.002(3) -0.012(3) C4 0.051(4) 0.049(4) 0.081(5) -0.020(3) 0.017(3) -0.008(3) C5 0.053(4) 0.041(3) 0.056(4) -0.007(3) 0.011(3) -0.005(3) C6 0.077(5) 0.038(3) 0.072(4) -0.015(3) 0.021(4) -0.001(3) C7 0.088(5) 0.051(4) 0.050(4) -0.011(4) 0.015(4) 0.012(3) C8 0.073(4) 0.052(4) 0.056(4) -0.001(3) -0.005(3) 0.003(3) C9 0.052(3) 0.045(3) 0.051(3) -0.008(3) 0.002(3) -0.004(3) C10 0.052(3) 0.037(3) 0.049(3) 0.000(3) 0.017(3) -0.005(3) C12 0.042(3) 0.042(3) 0.044(3) 0.002(2) 0.004(2) -0.012(3) C13 0.045(3) 0.059(4) 0.052(3) 0.002(3) 0.000(3) -0.010(3) C14 0.046(3) 0.072(4) 0.046(4) 0.009(3) -0.009(3) -0.002(3) C15 0.051(3) 0.046(3) 0.047(3) 0.005(3) -0.001(3) -0.002(3) C16 0.070(4) 0.062(4) 0.036(3) 0.009(3) 0.001(3) 0.002(3) C17 0.086(5) 0.054(4) 0.046(4) 0.000(4) 0.013(4) 0.014(3) C18 0.058(4) 0.062(4) 0.051(4) -0.007(3) 0.016(3) 0.004(3) C19 0.047(3) 0.048(3) 0.041(3) 0.002(3) 0.007(2) -0.006(3) C20 0.048(3) 0.040(3) 0.038(3) 0.006(2) 0.006(2) -0.005(2) C21 0.035(3) 0.034(3) 0.045(3) 0.005(2) 0.003(2) -0.002(2) C22 0.053(3) 0.041(3) 0.036(3) 0.004(3) 0.008(2) 0.004(2) C23 0.045(3) 0.033(3) 0.040(3) 0.007(2) 0.001(2) -0.005(2) C24 0.047(3) 0.056(4) 0.051(4) 0.004(3) -0.008(3) -0.002(3) C25 0.058(4) 0.071(5) 0.052(4) -0.005(3) -0.010(3) -0.009(3) C26 0.047(4) 0.074(5) 0.066(4) -0.017(3) -0.005(3) -0.012(4) C27 0.059(4) 0.053(4) 0.057(4) -0.010(3) 0.005(3) -0.003(3) C28 0.039(3) 0.042(3) 0.045(3) 0.003(2) 0.004(2) -0.011(2) C29 0.048(3) 0.039(3) 0.042(3) 0.001(2) 0.004(3) 0.005(2) C30 0.039(3) 0.039(3) 0.039(3) 0.003(2) 0.004(2) -0.003(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd1 O1 . . 1.992(4) yes Pd1 O2 . . 1.982(4) yes Pd1 N1 . . 2.039(4) yes Pd1 N2 . . 2.037(4) yes O1 C21 . . 1.341(6) no O2 C30 . . 1.344(6) no N1 C2 . . 1.345(7) no N1 C10 . . 1.381(7) no N2 C12 . . 1.337(7) no N2 C20 . . 1.383(7) no C2 C3 . . 1.395(8) no C2 C12 . . 1.484(8) no C3 C4 . . 1.362(9) no C3 H3 . . 0.93 no C4 C5 . . 1.392(9) no C4 H4 . . 0.93 no C5 C6 . . 1.418(9) no C5 C10 . . 1.424(8) no C6 C7 . . 1.335(10) no C6 H6 . . 0.93 no C7 C8 . . 1.407(10) no C7 H7 . . 0.93 no C8 C9 . . 1.380(9) no C8 H8 . . 0.93 no C9 C10 . . 1.406(8) no C9 H9 . . 0.93 no C12 C13 . . 1.405(8) no C13 C14 . . 1.359(9) no C13 H13 . . 0.93 no C14 C15 . . 1.412(8) no C14 H14 . . 0.93 no C15 C16 . . 1.424(9) no C15 C20 . . 1.413(8) no C16 C17 . . 1.350(10) no C16 H16 . . 0.93 no C17 C18 . . 1.409(9) no C17 H17 . . 0.93 no C18 C19 . . 1.375(9) no C18 H18 . . 0.93 no C19 C20 . . 1.399(8) no C19 H19 . . 0.93 no C21 C22 . . 1.360(7) no C21 C30 . . 1.432(8) no C22 C23 . . 1.416(8) no C22 H22 . . 0.93 no C23 C24 . . 1.420(8) no C23 C28 . . 1.437(8) no C24 C25 . . 1.375(9) no C24 H24 . . 0.93 no C25 C26 . . 1.385(10) no C25 H25 . . 0.93 no C26 C27 . . 1.352(9) no C26 H26 . . 0.93 no C27 C28 . . 1.426(8) no C27 H27 . . 0.93 no C28 C29 . . 1.414(7) no C29 C30 . . 1.360(7) no C29 H29 . . 0.93 no