#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013315.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_2013315 _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 N2 Ni O6, 2C H4 O, 2H2 O' _chemical_formula_sum 'C22 H28 N2 Ni O10' _chemical_formula_iupac '[Ni (C10 H6 N O2)2 (H2 O)2], 2C H4 O, 2H2 O' _chemical_formula_weight 539.15 _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 7.127(2) _cell_length_b 8.909(3) _cell_length_c 10.769(2) _cell_angle_alpha 76.74(2) _cell_angle_beta 74.390(10) _cell_angle_gamma 70.66(2) _cell_volume 613.9(3) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.458 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 Ni1 0.5000 0.0000 1.0000 0.02890(10) Uani d S 1.00 . . Ni O1 0.7007(3) -0.0399(2) 1.1116(2) 0.0366(4) Uani d . 1.00 . . O O1M 0.1894(4) 0.1182(4) 0.5973(2) 0.0723(7) Uani d . 1.00 . . O O1W 0.7273(3) -0.1077(2) 0.8523(2) 0.0379(4) Uani d . 1.00 . . O O2 0.9096(3) 0.0582(2) 1.1655(2) 0.0444(4) Uani d . 1.00 . . O O2W 0.6249(4) 0.0356(3) 0.6180(2) 0.0677(6) Uani d . 1.00 . . O N1 0.5945(3) 0.2197(2) 0.9367(2) 0.0296(4) Uani d . 1.00 . . N C1 0.7352(3) 0.2131(3) 0.9980(2) 0.0316(5) Uani d . 1.00 . . C C2 0.8300(4) 0.3351(3) 0.9756(3) 0.0429(6) Uani d . 1.00 . . C C3 0.7745(4) 0.4684(3) 0.8861(3) 0.0471(6) Uani d . 1.00 . . C C4 0.6265(4) 0.4806(3) 0.8181(3) 0.0393(5) Uani d . 1.00 . . C C5 0.5616(5) 0.6161(3) 0.7244(3) 0.0535(7) Uani d . 1.00 . . C C6 0.4184(6) 0.6233(4) 0.6608(3) 0.0646(9) Uani d . 1.00 . . C C7 0.3303(6) 0.4961(4) 0.6888(3) 0.0631(9) Uani d . 1.00 . . C C8 0.3860(5) 0.3643(3) 0.7796(3) 0.0486(6) Uani d . 1.00 . . C C9 0.5374(4) 0.3522(3) 0.8456(2) 0.0339(5) Uani d . 1.00 . . C C10 0.7869(3) 0.0667(3) 1.0991(2) 0.0315(5) Uani d . 1.00 . . C C11 0.0245(7) 0.2483(6) 0.5724(5) 0.098(2) Uani d . 1.00 . . C H1A 0.6925 -0.0612 0.7755 0.0602 Uiso calc . 1.00 . . H H1B 0.8477 -0.0975 0.8562 0.0602 Uiso calc . 1.00 . . H H1M 0.1565 0.0643 0.6677 0.1085 Uiso calc . 1.00 . . H H2 0.9288 0.3252 1.0208 0.0515 Uiso calc . 1.00 . . H H2A 0.6886 0.0064 0.5396 0.0826 Uiso calc . 1.00 . . H H2B 0.4915 0.0710 0.6299 0.0826 Uiso calc . 1.00 . . H H3 0.8346 0.5508 0.8704 0.0565 Uiso calc . 1.00 . . H H5 0.6182 0.7010 0.7066 0.0642 Uiso calc . 1.00 . . H H6 0.3782 0.7120 0.5987 0.0775 Uiso calc . 1.00 . . H H7 0.2321 0.5018 0.6445 0.0758 Uiso calc . 1.00 . . H H8 0.3239 0.2826 0.7979 0.0583 Uiso calc . 1.00 . . H H11A -0.0964 0.2139 0.5964 0.1477 Uiso calc . 1.00 . . H H11B 0.0474 0.2913 0.4811 0.1477 Uiso calc . 1.00 . . H H11C 0.0082 0.3299 0.6224 0.1477 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 Ni1 0.0323(2) 0.0239(2) 0.0336(2) -0.0128(2) -0.0113(2) 0.0016(2) O1 0.0427(9) 0.0314(8) 0.0418(9) -0.0187(7) -0.0188(7) 0.0064(7) O1M 0.0630(10) 0.091(2) 0.0450(10) -0.0090(10) -0.0070(10) 0.0000(10) O1W 0.0384(9) 0.0385(9) 0.0416(9) -0.0173(7) -0.0090(7) -0.0052(7) O2 0.0422(10) 0.0520(10) 0.0470(10) -0.0221(8) -0.0173(8) -0.0012(8) O2W 0.0610(10) 0.083(2) 0.0500(10) -0.0080(10) -0.0120(10) -0.0120(10) N1 0.0334(9) 0.0237(9) 0.0316(9) -0.0115(7) -0.0043(7) -0.0022(7) C1 0.0340(10) 0.0260(10) 0.0360(10) -0.0114(9) -0.0034(9) -0.0053(9) C2 0.0450(10) 0.0380(10) 0.055(2) -0.0240(10) -0.0100(10) -0.0070(10) C3 0.053(2) 0.0330(10) 0.058(2) -0.0250(10) -0.0020(10) -0.0050(10) C4 0.0470(10) 0.0250(10) 0.0420(10) -0.0144(10) 0.0020(10) -0.0036(9) C5 0.070(2) 0.0280(10) 0.056(2) -0.0210(10) -0.0070(10) 0.0060(10) C6 0.093(3) 0.0330(10) 0.059(2) -0.019(2) -0.025(2) 0.0190(10) C7 0.084(2) 0.043(2) 0.066(2) -0.022(2) -0.039(2) 0.0180(10) C8 0.065(2) 0.0340(10) 0.052(2) -0.0200(10) -0.0240(10) 0.0080(10) C9 0.0410(10) 0.0220(10) 0.0350(10) -0.0098(9) -0.0028(9) -0.0014(9) C10 0.0280(10) 0.0330(10) 0.0340(10) -0.0104(9) -0.0054(9) -0.0057(9) C11 0.082(3) 0.082(3) 0.094(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 Ni1 O1 . . 2.003(2) yes Ni1 O1W . . 2.088(2) yes Ni1 N1 . . 2.182(2) yes O1 C10 . . 1.257(4) no O1M C11 . . 1.387(5) no O1M H1M . . 0.820 no O1W H1A . . 0.896 no O1W H1B . . 0.905 no O2 C10 . . 1.245(4) no O2W H2A . . 0.896 no O2W H2B . . 0.880 no N1 C1 . . 1.321(4) no N1 C9 . . 1.373(3) no C1 C2 . . 1.406(4) no C1 C10 . . 1.506(3) no C2 C3 . . 1.365(4) no C2 H2 . . 0.930 no C3 C4 . . 1.401(5) no C3 H3 . . 0.930 no C4 C5 . . 1.418(4) no C4 C9 . . 1.423(4) no C5 C6 . . 1.352(6) no C5 H5 . . 0.930 no C6 C7 . . 1.408(6) no C6 H6 . . 0.930 no C7 C8 . . 1.366(4) no C7 H7 . . 0.930 no C8 C9 . . 1.408(5) no C8 H8 . . 0.930 no C11 H11A . . 0.960 no C11 H11B . . 0.960 no C11 H11C . . 0.960 no _cod_database_code 2013315