#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014603.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_2014603 loop_ _publ_author_name 'Yu-Mei Dai' 'En Tang' 'Zhao-Ji Li' 'Yuan-Gen Yao' _publ_section_title ; Poly[[diaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^N:N'-\m-p- phenylenebis(oxyacetato)-\k^2^O:O'] ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m61 _journal_page_last m63 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Co (C10 H8 O6) (C10 H8 N2) (H2 O)2]' _chemical_formula_moiety 'C20 H20 Co N2 O8' _chemical_formula_sum 'C20 H20 Co N2 O8' _chemical_formula_weight 475.31 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.100(10) _cell_angle_beta 96.910(10) _cell_angle_gamma 97.400(10) _cell_formula_units_Z 1 _cell_length_a 5.7600(10) _cell_length_b 8.1770(10) _cell_length_c 10.639(2) _cell_measurement_temperature 293(2) _cell_volume 470.98(14) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.676 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2014603 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0.0000 0.0000 0.0000 0.0258(4) Uani d S 1 . . Co O1W 0.3257(8) 0.1436(6) -0.0176(4) 0.0340(10) Uani d D 1 . . O H1WB 0.256(13) 0.213(8) -0.043(8) 0.051 Uiso d D 1 . . H H1WA 0.424(11) 0.112(10) -0.066(6) 0.051 Uiso d D 1 . . H O1 0.5229(8) -0.2380(6) 0.2600(4) 0.0373(11) Uani d . 1 . . O O2 -0.0798(8) -0.3480(6) 0.1046(5) 0.0439(12) Uani d . 1 . . O O3 0.2021(7) -0.1340(5) 0.0994(4) 0.0289(10) Uani d . 1 . . O N1 0.0041(9) 0.1961(6) 0.1866(5) 0.0288(11) Uani d . 1 . . N C1 0.6967(12) 0.0057(10) 0.4390(7) 0.0377(16) Uani d . 1 . . C H1 0.827(12) 0.013(9) 0.390(7) 0.035(18) Uiso d . 1 . . H C2 0.4983(11) -0.1217(9) 0.3782(6) 0.0333(14) Uani d . 1 . . C C3 0.3004(12) -0.1247(9) 0.4394(6) 0.0354(15) Uani d . 1 . . C H3 0.148(11) -0.219(8) 0.388(6) 0.025(15) Uiso d . 1 . . H C4 0.3146(12) -0.3576(9) 0.1871(7) 0.0364(15) Uani d . 1 . . C H4A 0.2449 -0.4144 0.2458 0.044 Uiso calc R 1 . . H H4B 0.3599 -0.4455 0.1168 0.044 Uiso calc R 1 . . H C5 0.1284(11) -0.2722(8) 0.1262(6) 0.0272(13) Uani d . 1 . . C C6 0.1777(11) 0.2226(8) 0.2897(6) 0.0311(14) Uani d . 1 . . C H6 0.3010 0.1597 0.2782 0.037 Uiso calc R 1 . . H C7 0.1815(11) 0.3394(8) 0.4123(6) 0.0318(14) Uani d . 1 . . C H7 0.3054 0.3526 0.4809 0.038 Uiso calc R 1 . . H C8 0.0019(10) 0.4370(7) 0.4339(5) 0.0259(13) Uani d . 1 . . C C9 -0.1754(12) 0.4119(9) 0.3260(6) 0.0366(16) Uani d . 1 . . C H9 -0.2991 0.4749 0.3339 0.044 Uiso calc R 1 . . H C10 -0.1655(11) 0.2915(9) 0.2062(6) 0.0375(16) Uani d . 1 . . C H10 -0.2855 0.2768 0.1352 0.045 Uiso calc R 1 . . 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 0.0285(7) 0.0272(6) 0.0192(6) 0.0064(5) 0.0042(4) 0.0020(5) O1W 0.031(3) 0.042(3) 0.031(2) 0.008(2) 0.0082(19) 0.012(2) O1 0.032(2) 0.047(3) 0.031(2) 0.010(2) 0.0062(19) 0.006(2) O2 0.032(3) 0.042(3) 0.061(3) 0.005(2) 0.011(2) 0.020(2) O3 0.028(2) 0.034(2) 0.023(2) 0.0085(18) 0.0004(17) 0.0072(18) N1 0.024(3) 0.029(3) 0.027(3) 0.003(2) 0.002(2) -0.002(2) C1 0.030(4) 0.055(4) 0.034(4) 0.010(3) 0.011(3) 0.018(3) C2 0.030(3) 0.039(4) 0.037(4) 0.013(3) 0.007(3) 0.019(3) C3 0.032(4) 0.044(4) 0.029(3) 0.004(3) 0.004(3) 0.011(3) C4 0.039(4) 0.036(4) 0.036(4) 0.015(3) 0.006(3) 0.010(3) C5 0.031(3) 0.029(3) 0.021(3) 0.010(3) 0.006(2) 0.003(2) C6 0.036(4) 0.029(3) 0.025(3) 0.010(3) 0.004(3) 0.000(2) C7 0.035(4) 0.035(3) 0.019(3) 0.012(3) -0.005(2) -0.001(2) C8 0.030(3) 0.026(3) 0.019(3) 0.002(2) 0.001(2) 0.004(2) C9 0.035(4) 0.049(4) 0.023(3) 0.022(3) 0.000(3) 0.001(3) C10 0.028(3) 0.049(4) 0.025(3) 0.008(3) -0.005(3) -0.002(3) 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 Co1 O3 2 2.086(4) yes Co1 O3 . 2.086(4) no Co1 O1W . 2.138(5) yes Co1 O1W 2 2.138(5) no Co1 N1 2 2.174(5) yes Co1 N1 . 2.174(5) no O1W H1WB . 0.82(7) no O1W H1WA . 0.83(6) no O1 C2 . 1.386(8) no O1 C4 . 1.432(8) no O2 C5 . 1.240(7) no O3 C5 . 1.274(7) no N1 C10 . 1.327(8) no N1 C6 . 1.341(8) no C1 C3 2_656 1.383(10) no C1 C2 . 1.396(10) no C1 H1 . 0.97(7) no C2 C3 . 1.380(9) no C3 C1 2_656 1.383(10) no C3 H3 . 1.07(6) no C4 C5 . 1.528(8) no C4 H4A . 0.9700 no C4 H4B . 0.9700 no C6 C7 . 1.382(8) no C6 H6 . 0.9300 no C7 C8 . 1.388(8) no C7 H7 . 0.9300 no C8 C9 . 1.392(8) no C8 C8 2_566 1.499(11) no C9 C10 . 1.390(9) no C9 H9 . 0.9300 no C10 H10 . 0.9300 no