#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102351.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_8102351
loop_
_publ_author_name
'Ping Liu'
'Zhen Liu'
_publ_section_title
;
 Crystal structure of hexaimidazolecobalt(II) 4,4'-biphenyldisulfonate,
 [Co(C3H4N2)6][C12H8S2O6]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C18 H24 Co N12, C12 H8 O6 S2'
_chemical_formula_sum            'C30 H32 Co N12 O6 S2'
_chemical_formula_weight         779.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.962(5)
_cell_angle_beta                 93.114(5)
_cell_angle_gamma                108.059(5)
_cell_formula_units_Z            1
_cell_length_a                   8.833(3)
_cell_length_b                   9.312(3)
_cell_length_c                   11.649(4)
_cell_measurement_reflns_used    2935
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.38
_cell_volume                     879.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4292
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2639
_reflns_number_total             2935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2417.cff
_cod_data_source_block           12204m
_cod_database_code               8102351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 1.0000 0.03051(12) Uani 1 2 d S . .
S1 S 0.09844(5) 0.32153(5) 0.47952(4) 0.03198(14) Uani 1 1 d . . .
N1 N 0.3080(2) 0.28138(18) 0.90576(14) 0.0385(4) Uani 1 1 d . . .
O1 O 0.04173(16) 0.32623(16) 0.59384(12) 0.0412(3) Uani 1 1 d . . .
N3 N 0.33188(19) 0.55827(19) 1.11316(14) 0.0380(4) Uani 1 1 d . . .
C1 C 0.2343(2) 0.2142(2) 0.47608(16) 0.0317(4) Uani 1 1 d . . .
N5 N 0.43608(19) 0.62433(19) 0.87862(14) 0.0360(4) Uani 1 1 d . . .
C6 C 0.3943(2) 0.2904(2) 0.5182(2) 0.0416(5) Uani 1 1 d . . .
H6A H 0.4332 0.3989 0.5416 0.050 Uiso 1 1 calc R . .
C2 C 0.1792(3) 0.0529(2) 0.4407(2) 0.0490(6) Uani 1 1 d . . .
H2A H 0.0719 -0.0005 0.4099 0.059 Uiso 1 1 calc R . .
O2 O 0.19299(17) 0.47506(15) 0.46866(13) 0.0435(3) Uani 1 1 d . . .
O3 O -0.02783(18) 0.23706(16) 0.38027(13) 0.0489(4) Uani 1 1 d . . .
C4 C 0.4444(2) 0.0449(2) 0.49413(16) 0.0310(4) Uani 1 1 d . . .
C5 C 0.4981(2) 0.2071(2) 0.5263(2) 0.0420(5) Uani 1 1 d . . .
H5A H 0.6062 0.2610 0.5538 0.050 Uiso 1 1 calc R . .
N4 N 0.1692(2) 0.5557(2) 1.24867(15) 0.0486(4) Uani 1 1 d . . .
H4A H 0.1229 0.5346 1.3088 0.058 Uiso 1 1 calc R . .
N2 N 0.1796(3) 0.0544(2) 0.78124(18) 0.0561(5) Uani 1 1 d . . .
H2B H 0.1587 -0.0251 0.7212 0.067 Uiso 1 1 calc R . .
C3 C 0.2835(3) -0.0294(2) 0.4509(2) 0.0497(6) Uani 1 1 d . . .
H3A H 0.2440 -0.1380 0.4280 0.060 Uiso 1 1 calc R . .
C12 C 0.2867(3) 0.5076(2) 1.20683(18) 0.0422(5) Uani 1 1 d . . .
H12A H 0.3317 0.4455 1.2397 0.051 Uiso 1 1 calc R . .
C9 C 0.3131(3) 0.1793(3) 0.8084(2) 0.0488(5) Uani 1 1 d . . .
H9A H 0.3988 0.1926 0.7642 0.059 Uiso 1 1 calc R . .
C7 C 0.1624(3) 0.2152(3) 0.9407(2) 0.0545(6) Uani 1 1 d . . .
H7A H 0.1234 0.2603 1.0071 0.065 Uiso 1 1 calc R . .
N6 N 0.3159(3) 0.6652(3) 0.72652(19) 0.0686(6) Uani 1 1 d . . .
H6B H 0.2496 0.6481 0.6642 0.082 Uiso 1 1 calc R . .
C15 C 0.3231(3) 0.5619(3) 0.78685(18) 0.0462(5) Uani 1 1 d . . .
H15A H 0.2564 0.4582 0.7667 0.055 Uiso 1 1 calc R . .
C14 C 0.4309(4) 0.8015(3) 0.7803(3) 0.0744(8) Uani 1 1 d . . .
H14A H 0.4551 0.8943 0.7569 0.089 Uiso 1 1 calc R . .
C8 C 0.0841(3) 0.0757(3) 0.8650(3) 0.0636(7) Uani 1 1 d . . .
H8A H -0.0163 0.0074 0.8697 0.076 Uiso 1 1 calc R . .
C11 C 0.1355(3) 0.6431(3) 1.1803(2) 0.0642(7) Uani 1 1 d . . .
H11A H 0.0587 0.6928 1.1888 0.077 Uiso 1 1 calc R . .
C13 C 0.5040(3) 0.7765(3) 0.8749(2) 0.0540(6) Uani 1 1 d . . .
H13A H 0.5878 0.8511 0.9293 0.065 Uiso 1 1 calc R . .
C10 C 0.2359(3) 0.6445(3) 1.0964(2) 0.0580(6) Uani 1 1 d . . .
H10A H 0.2392 0.6962 1.0365 0.070 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N3 180.000(1) 2_667 . ?
N3 Co1 N5 89.84(6) 2_667 . ?
N3 Co1 N5 90.16(6) . . ?
N3 Co1 N5 90.16(6) 2_667 2_667 ?
N3 Co1 N5 89.84(6) . 2_667 ?
N5 Co1 N5 180.000(1) . 2_667 ?
N3 Co1 N1 89.00(7) 2_667 2_667 ?
N3 Co1 N1 91.00(7) . 2_667 ?
N5 Co1 N1 88.58(6) . 2_667 ?
N5 Co1 N1 91.43(6) 2_667 2_667 ?
N3 Co1 N1 91.00(7) 2_667 . ?
N3 Co1 N1 89.00(7) . . ?
N5 Co1 N1 91.42(6) . . ?
N5 Co1 N1 88.57(6) 2_667 . ?
N1 Co1 N1 180.00(7) 2_667 . ?
O1 S1 O3 113.22(9) . . ?
O1 S1 O2 112.51(9) . . ?
O3 S1 O2 112.85(9) . . ?
O1 S1 C1 104.84(8) . . ?
O3 S1 C1 106.92(9) . . ?
O2 S1 C1 105.70(9) . . ?
C9 N1 C7 104.59(19) . . ?
C9 N1 Co1 127.60(16) . . ?
C7 N1 Co1 127.61(14) . . ?
C12 N3 C10 104.43(18) . . ?
C12 N3 Co1 128.10(14) . . ?
C10 N3 Co1 127.19(14) . . ?
C6 C1 C2 118.78(17) . . ?
C6 C1 S1 120.16(14) . . ?
C2 C1 S1 120.83(15) . . ?
C15 N5 C13 104.96(17) . . ?
C15 N5 Co1 125.19(14) . . ?
C13 N5 Co1 129.78(14) . . ?
C1 C6 C5 120.64(18) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C1 C2 C3 120.11(19) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C3 C4 C5 116.96(17) . . ?
C3 C4 C4 121.6(2) . 2_656 ?
C5 C4 C4 121.4(2) . 2_656 ?
C6 C5 C4 121.50(18) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C12 N4 C11 107.75(18) . . ?
C12 N4 H4A 126.1 . . ?
C11 N4 H4A 126.1 . . ?
C9 N2 C8 107.49(19) . . ?
C9 N2 H2B 126.3 . . ?
C8 N2 H2B 126.3 . . ?
C4 C3 C2 121.98(18) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
N3 C12 N4 111.91(19) . . ?
N3 C12 H12A 124.0 . . ?
N4 C12 H12A 124.0 . . ?
N1 C9 N2 111.4(2) . . ?
N1 C9 H9A 124.3 . . ?
N2 C9 H9A 124.3 . . ?
C8 C7 N1 110.0(2) . . ?
C8 C7 H7A 125.0 . . ?
N1 C7 H7A 125.0 . . ?
C15 N6 C14 107.76(19) . . ?
C15 N6 H6B 126.1 . . ?
C14 N6 H6B 126.1 . . ?
N5 C15 N6 111.5(2) . . ?
N5 C15 H15A 124.2 . . ?
N6 C15 H15A 124.2 . . ?
N6 C14 C13 106.2(2) . . ?
N6 C14 H14A 126.9 . . ?
C13 C14 H14A 126.9 . . ?
N2 C8 C7 106.5(2) . . ?
N2 C8 H8A 126.8 . . ?
C7 C8 H8A 126.8 . . ?
N4 C11 C10 106.1(2) . . ?
N4 C11 H11A 126.9 . . ?
C10 C11 H11A 126.9 . . ?
C14 C13 N5 109.6(2) . . ?
C14 C13 H13A 125.2 . . ?
N5 C13 H13A 125.2 . . ?
C11 C10 N3 109.8(2) . . ?
C11 C10 H10A 125.1 . . ?
N3 C10 H10A 125.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.1515(16) 2_667 ?
Co1 N3 2.1515(16) . ?
Co1 N5 2.1705(16) . ?
Co1 N5 2.1705(16) 2_667 ?
Co1 N1 2.2092(17) 2_667 ?
Co1 N1 2.2092(17) . ?
S1 O1 1.4444(15) . ?
S1 O3 1.4517(15) . ?
S1 O2 1.4525(15) . ?
S1 C1 1.7806(19) . ?
N1 C9 1.319(3) . ?
N1 C7 1.371(3) . ?
N3 C12 1.317(3) . ?
N3 C10 1.369(3) . ?
C1 C6 1.374(3) . ?
C1 C2 1.383(3) . ?
N5 C15 1.313(3) . ?
N5 C13 1.368(3) . ?
C6 C5 1.384(3) . ?
C6 H6A 0.9300 . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9300 . ?
C4 C3 1.381(3) . ?
C4 C5 1.389(3) . ?
C4 C4 1.493(3) 2_656 ?
C5 H5A 0.9300 . ?
N4 C12 1.327(3) . ?
N4 C11 1.342(3) . ?
N4 H4A 0.8600 . ?
N2 C9 1.337(3) . ?
N2 C8 1.346(3) . ?
N2 H2B 0.8600 . ?
C3 H3A 0.9300 . ?
C12 H12A 0.9300 . ?
C9 H9A 0.9300 . ?
C7 C8 1.344(3) . ?
C7 H7A 0.9300 . ?
N6 C15 1.326(3) . ?
N6 C14 1.346(4) . ?
N6 H6B 0.8600 . ?
C15 H15A 0.9300 . ?
C14 C13 1.348(3) . ?
C14 H14A 0.9300 . ?
C8 H8A 0.9300 . ?
C11 C10 1.355(3) . ?
C11 H11A 0.9300 . ?
C13 H13A 0.9300 . ?
C10 H10A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O2 0.86 2.17 2.842(2) 134.8 1_556
N4 H4A O1 0.86 2.40 2.963(2) 123.4 2_567
N2 H2B O3 0.86 2.01 2.808(2) 154.9 2_556
N6 H6B O3 0.86 2.59 3.233(3) 132.9 2_566
N6 H6B O2 0.86 2.40 3.067(3) 134.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C9 -7.49(18) 2_667 . . . ?
N3 Co1 N1 C9 172.51(18) . . . . ?
N5 Co1 N1 C9 82.38(18) . . . . ?
N5 Co1 N1 C9 -97.62(18) 2_667 . . . ?
N3 Co1 N1 C7 166.61(18) 2_667 . . . ?
N3 Co1 N1 C7 -13.39(18) . . . . ?
N5 Co1 N1 C7 -103.53(18) . . . . ?
N5 Co1 N1 C7 76.47(18) 2_667 . . . ?
N5 Co1 N3 C12 172.19(18) . . . . ?
N5 Co1 N3 C12 -7.81(18) 2_667 . . . ?
N1 Co1 N3 C12 -99.23(18) 2_667 . . . ?
N1 Co1 N3 C12 80.77(18) . . . . ?
N5 Co1 N3 C10 -0.7(2) . . . . ?
N5 Co1 N3 C10 179.3(2) 2_667 . . . ?
N1 Co1 N3 C10 87.9(2) 2_667 . . . ?
N1 Co1 N3 C10 -92.1(2) . . . . ?
O1 S1 C1 C6 -89.39(18) . . . . ?
O3 S1 C1 C6 150.15(17) . . . . ?
O2 S1 C1 C6 29.68(18) . . . . ?
O1 S1 C1 C2 85.12(19) . . . . ?
O3 S1 C1 C2 -35.3(2) . . . . ?
O2 S1 C1 C2 -155.81(18) . . . . ?
N3 Co1 N5 C15 88.75(18) 2_667 . . . ?
N3 Co1 N5 C15 -91.25(18) . . . . ?
N1 Co1 N5 C15 177.76(17) 2_667 . . . ?
N1 Co1 N5 C15 -2.24(17) . . . . ?
N3 Co1 N5 C13 -87.9(2) 2_667 . . . ?
N3 Co1 N5 C13 92.1(2) . . . . ?
N1 Co1 N5 C13 1.1(2) 2_667 . . . ?
N1 Co1 N5 C13 -178.9(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
S1 C1 C6 C5 173.95(17) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
S1 C1 C2 C3 -172.86(19) . . . . ?
C1 C6 C5 C4 -1.0(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C4 C5 C6 -178.4(2) 2_656 . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C4 C4 C3 C2 179.4(2) 2_656 . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C10 N3 C12 N4 0.3(3) . . . . ?
Co1 N3 C12 N4 -173.80(14) . . . . ?
C11 N4 C12 N3 -0.4(3) . . . . ?
C7 N1 C9 N2 0.0(3) . . . . ?
Co1 N1 C9 N2 175.15(14) . . . . ?
C8 N2 C9 N1 -0.4(3) . . . . ?
C9 N1 C7 C8 0.5(3) . . . . ?
Co1 N1 C7 C8 -174.72(16) . . . . ?
C13 N5 C15 N6 -0.2(3) . . . . ?
Co1 N5 C15 N6 -177.52(16) . . . . ?
C14 N6 C15 N5 0.8(3) . . . . ?
C15 N6 C14 C13 -1.0(3) . . . . ?
C9 N2 C8 C7 0.7(3) . . . . ?
N1 C7 C8 N2 -0.7(3) . . . . ?
C12 N4 C11 C10 0.4(3) . . . . ?
N6 C14 C13 N5 1.0(3) . . . . ?
C15 N5 C13 C14 -0.5(3) . . . . ?
Co1 N5 C13 C14 176.68(19) . . . . ?
N4 C11 C10 N3 -0.2(3) . . . . ?
C12 N3 C10 C11 -0.1(3) . . . . ?
Co1 N3 C10 C11 174.10(18) . . . . ?
