#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013314.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_2013314 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m228 _journal_page_last m230 _publ_section_title ; Cobalt(II) and nickel(II) complexes of quinoline-2-carboxylate ; loop_ _publ_author_name 'Okabe, Nobuo' 'Muranishi, Yasunori' _chemical_formula_moiety 'C20 H16 Co N2 O6, 2C H4 O, 2H2 O' _chemical_formula_sum 'C22 H28 Co N2 O10' _chemical_formula_iupac '[Co (C10 H6 N O2)2 (H2 O)2], 2C H4 O, 2H2 O' _chemical_formula_weight 539.39 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 7.170(2) _cell_length_b 8.965(2) _cell_length_c 10.827(2) _cell_angle_alpha 76.35(2) _cell_angle_beta 74.38(2) _cell_angle_gamma 69.86(2) _cell_volume 621.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.442 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 Co1 0.5000 0.0000 1.0000 0.0316(2) Uani d S 1.00 . . Co O1 0.7014(3) -0.0386(3) 1.1129(2) 0.0391(5) Uani d . 1.00 . . O O1M 0.1892(5) 0.1187(4) 0.5964(3) 0.0740(9) Uani d . 1.00 . . O O1W 0.7316(3) -0.1082(3) 0.8507(2) 0.0423(6) Uani d . 1.00 . . O O2 0.9090(3) 0.0582(3) 1.1682(2) 0.0476(6) Uani d . 1.00 . . O O2W 0.6247(4) 0.0316(4) 0.6181(3) 0.0719(9) Uani d . 1.00 . . O N1 0.5976(4) 0.2212(3) 0.9371(2) 0.0316(6) Uani d . 1.00 . . N C1 0.7362(5) 0.2139(4) 0.9997(3) 0.0355(7) Uani d . 1.00 . . C C2 0.8304(5) 0.3343(4) 0.9772(4) 0.0442(9) Uani d . 1.00 . . C C3 0.7746(5) 0.4673(4) 0.8875(4) 0.0490(9) Uani d . 1.00 . . C C4 0.6286(5) 0.4811(4) 0.8194(3) 0.0418(8) Uani d . 1.00 . . C C5 0.5646(6) 0.6153(4) 0.7241(4) 0.0570(10) Uani d . 1.00 . . C C6 0.4230(8) 0.6226(5) 0.6604(4) 0.0710(10) Uani d . 1.00 . . C C7 0.3348(7) 0.4980(5) 0.6883(4) 0.0680(10) Uani d . 1.00 . . C C8 0.3916(6) 0.3663(4) 0.7795(4) 0.0513(10) Uani d . 1.00 . . C C9 0.5401(5) 0.3542(4) 0.8462(3) 0.0361(7) Uani d . 1.00 . . C C10 0.7883(5) 0.0664(4) 1.1006(3) 0.0358(7) Uani d . 1.00 . . C C11 0.0264(8) 0.2507(7) 0.5727(6) 0.105(2) Uani d . 1.00 . . C H1A 0.6925 -0.0612 0.7755 0.0580 Uiso calc . 1.00 . . H H1B 0.8477 -0.0975 0.8562 0.0580 Uiso calc . 1.00 . . H H1M 0.1550 0.0625 0.6648 0.1109 Uiso calc . 1.00 . . H H2 0.9288 0.3236 1.0225 0.0531 Uiso calc . 1.00 . . H H2A 0.6886 0.0064 0.5396 0.0923 Uiso calc . 1.00 . . H H2B 0.4915 0.0710 0.6299 0.0923 Uiso calc . 1.00 . . H H3 0.8342 0.5490 0.8718 0.0587 Uiso calc . 1.00 . . H H5 0.6210 0.6993 0.7053 0.0686 Uiso calc . 1.00 . . H H6 0.3837 0.7110 0.5976 0.0848 Uiso calc . 1.00 . . H H7 0.2365 0.5050 0.6443 0.0816 Uiso calc . 1.00 . . H H8 0.3316 0.2846 0.7973 0.0615 Uiso calc . 1.00 . . H H11A -0.0210 0.3101 0.6439 0.1261 Uiso calc . 1.00 . . H H11B -0.0808 0.2157 0.5634 0.1261 Uiso calc . 1.00 . . H H11C 0.0676 0.3183 0.4942 0.1261 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 Co1 0.0327(4) 0.0297(4) 0.0355(4) -0.0130(3) -0.0124(3) 0.0009(3) O1 0.0440(10) 0.0350(10) 0.0450(10) -0.0200(10) -0.0190(10) 0.0050(10) O1M 0.064(2) 0.093(3) 0.048(2) -0.008(2) -0.0090(10) -0.005(2) O1W 0.0400(10) 0.0450(10) 0.0470(10) -0.0180(10) -0.0090(10) -0.0080(10) O2 0.0430(10) 0.060(2) 0.0490(10) -0.0230(10) -0.0200(10) -0.0020(10) O2W 0.062(2) 0.092(2) 0.051(2) -0.009(2) -0.0120(10) -0.012(2) N1 0.0320(10) 0.0260(10) 0.0340(10) -0.0080(10) -0.0050(10) -0.0040(10) C1 0.035(2) 0.032(2) 0.038(2) -0.0080(10) -0.0040(10) -0.0090(10) C2 0.044(2) 0.044(2) 0.054(2) -0.026(2) -0.008(2) -0.010(2) C3 0.051(2) 0.037(2) 0.061(2) -0.026(2) 0.000(2) -0.006(2) C4 0.049(2) 0.027(2) 0.045(2) -0.016(2) 0.002(2) -0.004(2) C5 0.076(3) 0.029(2) 0.059(3) -0.018(2) -0.007(2) 0.005(2) C6 0.101(4) 0.038(2) 0.067(3) -0.021(2) -0.031(3) 0.018(2) C7 0.090(3) 0.049(3) 0.069(3) -0.023(2) -0.042(3) 0.015(2) C8 0.063(2) 0.038(2) 0.054(2) -0.018(2) -0.022(2) 0.007(2) C9 0.042(2) 0.025(2) 0.037(2) -0.0090(10) -0.0030(10) -0.0040(10) C10 0.026(2) 0.042(2) 0.037(2) -0.0080(10) -0.0030(10) -0.009(2) C11 0.085(4) 0.085(4) 0.097(4) 0.008(3) -0.002(3) 0.005(3) 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 Co1 O1 . . 2.026(3) yes Co1 O1W . . 2.120(2) yes Co1 N1 . . 2.224(3) yes O1 C10 . . 1.262(5) no O1M C11 . . 1.377(6) no O1M H1M . . 0.820 no O1W H1A . . 0.894 no O1W H1B . . 0.889 no O2 C10 . . 1.250(5) no O2W H2A . . 0.891 no O2W H2B . . 0.881 no N1 C1 . . 1.322(5) no N1 C9 . . 1.373(4) no C1 C2 . . 1.405(6) no C1 C10 . . 1.509(4) no C2 C3 . . 1.363(5) no C2 H2 . . 0.930 no C3 C4 . . 1.393(6) no C3 H3 . . 0.930 no C4 C5 . . 1.418(5) no C4 C9 . . 1.422(6) no C5 C6 . . 1.349(8) no C5 H5 . . 0.930 no C6 C7 . . 1.402(8) no C6 H6 . . 0.930 no C7 C8 . . 1.367(5) no C7 H7 . . 0.930 no C8 C9 . . 1.402(6) no C8 H8 . . 0.930 no C11 H11A . . 0.960 no C11 H11B . . 0.960 no C11 H11C . . 0.960 no