#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006616.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_2006616 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _publ_section_title ; Bis[2-(dimethylamino)pyridinium] Tetrachlorocobaltate(II) ; loop_ _publ_author_name 'Land, John M.' 'Baughman, Russell G.' 'Hester, Colin A.' _chemical_formula_moiety 'C14 H22 Cl4 Co N4' _chemical_formula_sum 'C14 H22 Cl4 Co N4' _chemical_formula_iupac '(C7 H11 N2)2 [Co Cl4]' _chemical_formula_weight 447.09 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 2/c' 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 31.441(5) _cell_length_b 8.3824(11) _cell_length_c 15.409(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.090(12) _cell_angle_gamma 90.00 _cell_volume 3971.0(10) _cell_formula_units_Z 8 _cell_measurement_temperature 288(2) _exptl_crystal_density_diffrn 1.496 _diffrn_ambient_temperature 288(2) _refine_ls_R_factor_obs .040 _refine_ls_wR_factor_obs .083 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co .374527(14) .16462(6) .14327(3) .03727(15) Uani d . 1 . Co Cl1 .40945(3) .40296(12) .15054(7) .0547(3) Uani d . 1 . Cl Cl2 .34522(3) .11653(13) .26298(6) .0531(3) Uani d . 1 . Cl Cl3 .42086(3) -.03770(12) .12734(7) .0537(3) Uani d . 1 . Cl Cl4 .32279(3) .16688(12) .01412(6) .0521(3) Uani d . 1 . Cl N1 .45967(9) .1773(4) -.0079(2) .0471(8) Uani d . 1 . N H1A .45750 .1345 .0446 .080 Uiso d R 1 . H N2 .52857(9) .2644(4) .0599(2) .0512(8) Uani d . 1 . N C2 .49674(11) .2552(4) -.0132(2) .0383(8) Uani d . 1 . C C3 .49872(12) .3217(5) -.0959(3) .0532(10) Uani d . 1 . C H3A .52405 .3801 -.1029 .080 Uiso d R 1 . H C4 .46455(13) .3028(6) -.1665(3) .0641(13) Uani d . 1 . C H4A .46626 .3476 -.2230 .080 Uiso d R 1 . H C5 .42739(13) .2208(6) -.1572(3) .0655(13) Uani d . 1 . C H5A .40352 .2083 -.2071 .080 Uiso d R 1 . H C6 .42547(12) .1582(5) -.0782(3) .0553(11) Uani d . 1 . C H6A .39986 .1014 -.0714 .080 Uiso d R 1 . H C7 .57040(12) .3365(6) .0561(3) .0655(12) Uani d . 1 . C H7A .56614 .4464 .0389 .050 Uiso calc R 1 . H H7B .5831 .2806 .0134 .050 Uiso calc R 1 . H H7C .5895 .3299 .1134 .050 Uiso calc R 1 . H C8 .52281(13) .2042(6) .1450(2) .0666(13) Uani d . 1 . C H8A .4969 .2491 .1586 .050 Uiso calc R 1 . H H8B .5475 .2335 .1903 .050 Uiso calc R 1 . H H8C .5203 .0901 .1424 .050 Uiso calc R 1 . H N1A .28810(8) -.1591(4) -.0702(2) .0375(7) Uani d . 1 . N H1AA .29201 -.0531 -.0637 .080 Uiso d R 1 . H N2A .22314(10) -.1069(4) -.1686(2) .0469(8) Uani d . 1 . N C2A .25122(10) -.2121(4) -.1245(2) .0361(8) Uani d . 1 . C C3A .24554(12) -.3802(5) -.1305(2) .0457(9) Uani d . 1 . C H3AA .21972 -.4251 -.1666 .080 Uiso d R 1 . H C4A .27694(13) -.4768(5) -.0847(3) .0511(10) Uani d . 1 . C H4AA .27301 -.5902 -.0893 .080 Uiso d R 1 . H C5A .31508(13) -.4159(5) -.0315(3) .0512(10) Uani d . 1 . C H5AA .33734 -.4857 -.0004 .080 Uiso d R 1 . H C6A .31954(11) -.2567(5) -.0250(2) .0437(9) Uani d . 1 . C H6AA .34510 -.2115 .0119 .080 Uiso d R 1 . H C7A .18113(12) -.1572(6) -.2211(3) .0656(12) Uani d . 1 . C H7AA .18555 -.2197 -.2707 .050 Uiso calc R 1 . H H7AB .1640 -.0648 -.2424 .050 Uiso calc R 1 . H H7AC .1661 -.2200 -.1849 .050 Uiso calc R 1 . H C8A .23107(14) .0636(5) -.1583(3) .0582(11) Uani d . 1 . C H8AA .2094 .1205 -.2001 .050 Uiso calc R 1 . H H8AB .2594 .0879 -.1691 .050 Uiso calc R 1 . H H8AC .2297 .0952 -.0991 .050 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 Co .0369(3) .0360(3) .0380(3) .0002(2) .0059(2) -.0013(2) Cl1 .0535(6) .0431(5) .0632(6) -.0111(5) .0025(5) .0002(5) Cl2 .0522(5) .0648(7) .0449(5) .0006(5) .0160(4) .0011(5) Cl3 .0602(6) .0471(6) .0577(6) .0175(5) .0214(5) .0099(5) Cl4 .0551(5) .0409(5) .0512(6) .0001(5) -.0096(4) -.0040(5) N1 .043(2) .061(2) .037(2) -.002(2) .0086(13) .000(2) N2 .041(2) .067(2) .043(2) .000(2) .0014(14) -.003(2) C2 .036(2) .044(2) .036(2) .006(2) .011(2) -.004(2) C3 .049(2) .063(3) .053(2) .006(2) .024(2) .009(2) C4 .062(3) .095(4) .038(2) .019(3) .017(2) .013(2) C5 .048(2) .104(4) .043(2) .015(2) .004(2) -.008(2) C6 .040(2) .077(3) .047(2) -.002(2) .006(2) -.008(2) C7 .042(2) .078(3) .075(3) -.005(2) .008(2) -.018(3) C8 .060(3) .096(4) .040(2) .005(3) .001(2) -.002(2) N1A .0375(15) .037(2) .039(2) -.0005(14) .0106(13) -.0003(14) N2A .045(2) .047(2) .045(2) .004(2) .0024(14) -.001(2) C2A .034(2) .044(2) .034(2) .002(2) .0136(15) -.003(2) C3A .048(2) .046(2) .044(2) -.009(2) .011(2) -.004(2) C4A .064(3) .036(2) .057(2) .002(2) .021(2) .004(2) C5A .050(2) .047(2) .059(2) .008(2) .016(2) .007(2) C6A .037(2) .051(2) .044(2) .003(2) .009(2) .003(2) C7A .048(2) .080(3) .061(3) .011(2) -.005(2) -.002(3) C8A .066(3) .058(3) .049(2) .016(2) .006(2) .005(2) 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 Cl2 . 2.2641(10) yes Co Cl1 . 2.2711(11) yes Co Cl3 . 2.2821(10) yes Co Cl4 . 2.2914(10) yes N1 C2 . 1.353(4) yes N1 C6 . 1.366(5) yes N2 C2 . 1.343(4) yes N2 C8 . 1.451(5) yes N2 C7 . 1.460(5) yes C2 C3 . 1.404(5) yes C3 C4 . 1.369(6) yes C4 C5 . 1.388(6) yes C5 C6 . 1.340(6) yes N1A C2A . 1.356(4) yes N1A C6A . 1.357(4) yes N2A C2A . 1.329(4) yes N2A C8A . 1.454(5) yes N2A C7A . 1.459(5) yes C2A C3A . 1.421(5) yes C3A C4A . 1.355(5) yes C4A C5A . 1.399(5) yes C5A C6A . 1.343(5) yes