#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202238.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_2202238 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first m333 _journal_page_last m335 _publ_section_title ; Diaqua(4,4'-bipyridine)bis(4-cyanobenzoato)cobalt(II) ; loop_ _publ_author_name 'He, Hong-Yin' 'Ma, Ai-Qing' 'Zhu, Long-Guan' _chemical_formula_moiety 'C26 H20 Co N4 O6' _chemical_formula_sum 'C26 H20 Co N4 O6' _chemical_formula_iupac '[Co (C8 H4 N O2)2 (C10 H8 N2) (H2 O)2]' _chemical_formula_weight 543.39 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 10.8329(9) _cell_length_b 11.3792(9) _cell_length_c 19.7327(16) _cell_angle_alpha 90.00 _cell_angle_beta 97.662(2) _cell_angle_gamma 90.00 _cell_volume 2410.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.497 _diffrn_ambient_temperature 293(2) 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 Co 0.0000 0.99524(2) 0.2500 0.02437(12) Uani d S 1 . . Co O1 0.15648(11) 0.98432(9) 0.32321(7) 0.0304(3) Uani d . 1 . . O O2 0.08213(13) 1.05745(13) 0.41457(7) 0.0475(4) Uani d . 1 . . O O3 0.11660(13) 1.00046(14) 0.16970(8) 0.0360(3) Uani d . 1 . . O N1 0.0000 0.80683(16) 0.2500 0.0271(5) Uani d S 1 . . N N2 0.0000 0.18433(16) 0.2500 0.0271(4) Uani d S 1 . . N N3 0.62514(19) 0.72518(18) 0.59807(11) 0.0647(6) Uani d . 1 . . N C1 0.15987(17) 1.00064(14) 0.38713(10) 0.0320(4) Uani d . 1 . . C C2 0.26562(16) 0.94349(16) 0.43295(10) 0.0329(4) Uani d . 1 . . C C3 0.2710(3) 0.9523(2) 0.50260(12) 0.0604(7) Uani d . 1 . . C C4 0.3640(3) 0.8966(2) 0.54516(13) 0.0669(8) Uani d . 1 . . C C5 0.45224(19) 0.83169(18) 0.51835(11) 0.0430(5) Uani d . 1 . . C C6 0.4482(2) 0.8218(2) 0.44890(12) 0.0512(6) Uani d . 1 . . C C7 0.35454(19) 0.8782(2) 0.40627(11) 0.0465(5) Uani d . 1 . . C C8 0.5494(2) 0.77226(19) 0.56278(12) 0.0501(6) Uani d . 1 . . C C9 0.10606(16) 0.74478(14) 0.26169(10) 0.0301(4) Uani d . 1 . . C C10 0.11041(16) 0.62410(14) 0.26134(10) 0.0298(4) Uani d . 1 . . C C11 0.0000 0.56061(19) 0.2500 0.0248(5) Uani d S 1 . . C C12 0.0000 0.43116(19) 0.2500 0.0255(5) Uani d S 1 . . C C13 0.09153(16) 0.36720(15) 0.28971(10) 0.0293(4) Uani d . 1 . . C C14 0.08851(16) 0.24640(15) 0.28834(10) 0.0302(4) Uani d . 1 . . C H1 0.210(3) 0.985(2) 0.5206(15) 0.084(10) Uiso d . 1 . . H H2 0.366(2) 0.903(2) 0.5927(16) 0.093(9) Uiso d . 1 . . H H3 0.509(2) 0.7825(19) 0.4299(12) 0.059(7) Uiso d . 1 . . H H4 0.3478(19) 0.871(2) 0.3575(13) 0.065(7) Uiso d . 1 . . H H5 0.1812(15) 0.7910(15) 0.2710(9) 0.027(5) Uiso d . 1 . . H H6 0.1857(16) 0.5863(15) 0.2667(9) 0.030(5) Uiso d . 1 . . H H7 0.1527(17) 0.3994(16) 0.3182(10) 0.038(5) Uiso d . 1 . . H H8 0.1510(18) 0.2033(17) 0.3162(11) 0.046(6) Uiso d . 1 . . H H9 0.130(2) 0.937(2) 0.1540(14) 0.075(9) Uiso d . 1 . . H H10 0.065(2) 1.029(2) 0.1404(13) 0.054(8) Uiso d . 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 Co 0.02377(18) 0.01565(17) 0.0326(2) 0.000 -0.00046(13) 0.000 O1 0.0308(6) 0.0263(6) 0.0320(7) 0.0003(5) -0.0028(5) 0.0007(5) O2 0.0440(8) 0.0529(9) 0.0436(9) 0.0150(7) -0.0020(7) -0.0116(7) O3 0.0298(7) 0.0358(8) 0.0418(9) -0.0028(6) 0.0024(6) -0.0027(7) N1 0.0259(10) 0.0167(9) 0.0384(12) 0.000 0.0030(9) 0.000 N2 0.0255(10) 0.0181(9) 0.0368(12) 0.000 0.0005(9) 0.000 N3 0.0714(14) 0.0623(13) 0.0543(13) 0.0135(10) -0.0135(11) 0.0168(11) C1 0.0312(9) 0.0254(9) 0.0377(11) -0.0019(7) -0.0018(8) -0.0015(8) C2 0.0335(10) 0.0309(9) 0.0329(10) -0.0009(8) -0.0010(8) 0.0017(8) C3 0.0657(16) 0.0755(17) 0.0377(13) 0.0303(14) -0.0010(12) -0.0051(13) C4 0.0861(19) 0.0823(19) 0.0284(12) 0.0284(15) -0.0063(12) 0.0004(13) C5 0.0466(12) 0.0403(11) 0.0392(12) 0.0033(10) -0.0053(10) 0.0083(10) C6 0.0433(12) 0.0657(15) 0.0432(13) 0.0187(11) 0.0004(10) 0.0058(12) C7 0.0422(12) 0.0650(14) 0.0306(11) 0.0140(10) -0.0011(9) 0.0048(11) C8 0.0602(14) 0.0449(12) 0.0413(12) 0.0005(11) -0.0076(11) 0.0085(10) C9 0.0223(8) 0.0210(8) 0.0464(11) -0.0023(7) 0.0021(8) -0.0009(8) C10 0.0214(8) 0.0198(8) 0.0477(11) 0.0026(7) 0.0031(8) 0.0014(8) C11 0.0264(12) 0.0162(11) 0.0312(13) 0.000 0.0021(10) 0.000 C12 0.0262(12) 0.0183(11) 0.0328(14) 0.000 0.0073(10) 0.000 C13 0.0253(9) 0.0213(8) 0.0394(11) -0.0025(7) -0.0027(8) -0.0018(8) C14 0.0277(9) 0.0217(8) 0.0395(11) 0.0023(7) -0.0017(8) 0.0030(8) 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 Co O1 . 2.0792(12) y Co O1 2 2.0792(12) ? Co N1 . 2.1440(18) y Co N2 1_565 2.1517(18) y Co O3 2 2.1548(15) ? Co O3 . 2.1548(15) y O1 C1 . 1.270(2) ? O2 C1 . 1.242(2) ? O3 H9 . 0.80(3) ? O3 H10 . 0.82(2) ? N1 C9 2 1.3421(19) ? N1 C9 . 1.3421(19) ? N2 C14 . 1.341(2) ? N2 C14 2 1.341(2) ? N2 Co 1_545 2.1517(18) ? N3 C8 . 1.137(3) ? C1 C2 . 1.509(2) ? C2 C3 . 1.371(3) ? C2 C7 . 1.376(3) ? C3 C4 . 1.377(3) ? C3 H1 . 0.88(3) ? C4 C5 . 1.369(3) ? C4 H2 . 0.94(3) ? C5 C6 . 1.370(3) ? C5 C8 . 1.445(3) ? C6 C7 . 1.386(3) ? C6 H3 . 0.92(2) ? C7 H4 . 0.96(2) ? C9 C10 . 1.374(2) ? C9 H5 . 0.966(17) ? C10 C11 . 1.390(2) ? C10 H6 . 0.916(17) ? C11 C10 2 1.390(2) ? C11 C12 . 1.473(3) ? C12 C13 2 1.386(2) ? C12 C13 . 1.386(2) ? C13 C14 . 1.375(2) ? C13 H7 . 0.889(19) ? C14 H8 . 0.95(2) ?