 
data_cohg11 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C8 H0 Br8 Cl0 Co2 Hg3 N12 O8' 
_chemical_formula_weight          1751.11 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 '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' 
 'Hg'  'Hg'  -2.3894   9.2266 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    9.3163(11) 
_cell_length_b                    19.396(3) 
_cell_length_c                    9.7652(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.391(14) 
_cell_angle_gamma                 90.00 
_cell_volume                      1763.0(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.299 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1540 
_exptl_absorpt_coefficient_mu     23.052 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3209 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0946 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          3.03 
_diffrn_reflns_theta_max          25.08 
_reflns_number_total              3209 
_reflns_number_gt                 1850 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.03(7) 
_refine_ls_number_reflns          3209 
_refine_ls_number_parameters      229 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2439 
_refine_ls_R_factor_gt            0.1546 
_refine_ls_wR_factor_ref          0.4159 
_refine_ls_wR_factor_gt           0.3687 
_refine_ls_goodness_of_fit_ref    1.398 
_refine_ls_restrained_S_all       1.398 
_refine_ls_shift/su_max           2.354 
_refine_ls_shift/su_mean          0.131 
 
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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Hg1 Hg 1.1321(2) 0.5000 0.2177(3) 0.0459(9) Uani 1 d . . . 
Hg2 Hg 0.6165(2) 0.4995(5) 0.8963(3) 0.0506(10) Uani 1 d . . . 
Hg3 Hg 0.6253(3) 0.4999(5) 0.5334(3) 0.0555(10) Uani 1 d . . . 
Br1 Br 0.6306(11) 0.6076(6) 0.7178(14) 0.045(3) Uani 1 d . . . 
Br2 Br 0.6328(12) 0.3946(12) 0.7148(15) 0.083(6) Uani 1 d . . . 
Br3 Br 0.8624(8) 0.5026(12) 1.0018(10) 0.069(3) Uani 1 d . . . 
Br4 Br 0.8688(9) 0.5002(14) 0.4393(10) 0.073(3) Uani 1 d . . . 
Br5 Br 1.3613(9) 0.4995(11) -0.0311(9) 0.072(3) Uani 1 d . . . 
Br6 Br 0.3646(9) 0.4991(12) 0.4650(9) 0.069(3) Uani 1 d . . . 
Br7 Br 1.1249(14) 0.6191(10) 0.2166(17) 0.073(5) Uani 1 d . . . 
Br8 Br 1.1390(11) 0.3776(9) 0.214(2) 0.078(6) Uani 1 d . . . 
Co1 Co 0.7453(12) 0.7582(8) 0.2521(16) 0.028(4) Uani 1 d . . . 
N11 N 0.777(6) 0.649(3) 0.245(6) 0.015(13) Uiso 1 d . . . 
C11 C 0.699(14) 0.642(8) 0.228(13) 0.07(4) Uiso 1 d . . . 
C12 C 0.503(10) 0.650(6) 0.324(10) 0.06(3) Uiso 1 d . . . 
N12 N 0.539(7) 0.723(4) 0.266(7) 0.03(2) Uiso 1 d . . . 
N13 N 0.961(4) 0.778(2) 0.234(4) 0.000(8) Uiso 1 d . . . 
C13 C 0.971(5) 0.851(3) 0.225(5) 0.000(10) Uiso 1 d . . . 
C14 C 0.873(6) 0.883(4) 0.306(6) 0.010(13) Uiso 1 d . . . 
N14 N 0.724(4) 0.858(3) 0.275(4) 0.000(9) Uiso 1 d . . . 
N15 N 0.785(7) 0.730(4) 0.439(6) 0.026(16) Uiso 1 d . . . 
O11 O 0.885(8) 0.712(5) 0.495(8) 0.07(2) Uiso 1 d . . . 
O12 O 0.672(5) 0.777(2) 0.522(4) 0.014(9) Uiso 1 d . . . 
N16 N 0.736(5) 0.768(3) 0.058(5) 0.000(10) Uiso 1 d . . . 
O13 O 0.810(5) 0.724(3) -0.019(5) 0.021(12) Uiso 1 d . . . 
O14 O 0.625(5) 0.794(3) -0.013(6) 0.022(11) Uiso 1 d . . . 
Co2 Co 0.2464(13) 0.7494(9) 0.7515(12) 0.025(4) Uani 1 d . . . 
N21 N 0.226(8) 0.846(5) 0.785(8) 0.04(2) Uiso 1 d . . . 
C21 C 0.373(5) 0.881(3) 0.808(5) 0.000(10) Uiso 1 d . . . 
C22 C 0.472(5) 0.843(3) 0.722(5) 0.000(10) Uiso 1 d . . . 
N22 N 0.683(12) 0.784(6) 0.952(11) 0.08(3) Uiso 1 d . . . 
N23 N 0.306(10) 0.630(6) 0.750(9) 0.07(3) Uiso 1 d . . . 
C23 C 0.138(10) 0.619(6) 0.640(10) 0.05(3) Uiso 1 d . . . 
C24 C 0.610(5) 0.755(3) 0.678(5) 0.023(10) Uiso 1 d . . . 
N24 N 0.458(5) 0.761(3) 0.741(5) 0.018(13) Uiso 1 d . . . 
N25 N 0.295(11) 0.750(6) 0.935(10) 0.08(3) Uiso 1 d . . . 
O21 O 0.190(6) 0.756(4) 1.017(6) 0.042(17) Uiso 1 d . . . 
O22 O 0.384(8) 0.695(5) 0.961(8) 0.08(2) Uiso 1 d . . . 
N26 N 0.235(6) 0.753(3) 0.563(5) 0.010(13) Uiso 1 d . . . 
O23 O 0.136(7) 0.792(4) 0.510(7) 0.038(19) Uiso 1 d . . . 
O24 O 0.281(12) 0.727(7) 0.494(11) 0.11(4) Uiso 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
Hg1 Br7 2.312(18) . ? 
Hg1 Br8 2.375(17) . ? 
Hg2 Br3 2.473(7) . ? 
Hg2 Br5 2.510(8) 1_456 ? 
Hg2 Br2 2.708(19) . ? 
Hg2 Br1 2.733(13) . ? 
Hg3 Br4 2.483(8) . ? 
Hg3 Br6 2.492(8) . ? 
Hg3 Br2 2.70(2) . ? 
Hg3 Br1 2.757(14) . ? 
Br5 Hg2 2.510(8) 1_654 ? 
Co1 N15 1.93(6) . ? 
Co1 N16 1.91(5) . ? 
Co1 N14 1.96(5) . ? 
Co1 N13 2.06(4) . ? 
Co1 N12 2.05(7) . ? 
Co1 N11 2.13(7) . ? 
Co1 C11 2.30(15) . ? 
N11 C11 0.76(13) . ? 
C11 C12 2.09(15) . ? 
C12 N12 1.57(14) . ? 
N13 C13 1.43(7) . ? 
C13 C14 1.38(7) . ? 
C14 N14 1.50(7) . ? 
N15 O11 1.12(9) . ? 
N15 O12 1.62(8) . ? 
N16 N22 1.17(11) 1_554 ? 
N16 O14 1.31(7) . ? 
N16 O13 1.36(7) . ? 
O13 N22 1.68(12) 1_554 ? 
O14 N22 0.68(11) 1_554 ? 
Co2 N25 1.83(10) . ? 
Co2 N26 1.84(5) . ? 
Co2 N21 1.91(9) . ? 
Co2 N24 1.99(5) . ? 
Co2 N23 2.38(11) . ? 
N21 C21 1.54(9) . ? 
C21 C22 1.46(7) . ? 
C22 N24 1.62(9) . ? 
N22 O14 0.68(11) 1_556 ? 
N22 N16 1.17(11) 1_556 ? 
N22 O13 1.68(12) 1_556 ? 
N23 C23 1.87(13) . ? 
C24 N24 1.58(6) . ? 
N25 O21 1.30(11) . ? 
N25 O22 1.37(12) . ? 
N26 O24 0.97(11) . ? 
N26 O23 1.28(9) . ? 
 
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 
Br7 Hg1 Br8 178.8(4) . . ? 
Br3 Hg2 Br5 139.0(3) . 1_456 ? 
Br3 Hg2 Br2 102.4(6) . . ? 
Br5 Hg2 Br2 105.3(5) 1_456 . ? 
Br3 Hg2 Br1 100.3(5) . . ? 
Br5 Hg2 Br1 104.6(5) 1_456 . ? 
Br2 Hg2 Br1 98.8(3) . . ? 
Br4 Hg3 Br6 142.8(3) . . ? 
Br4 Hg3 Br2 104.2(6) . . ? 
Br6 Hg3 Br2 99.8(5) . . ? 
Br4 Hg3 Br1 104.4(6) . . ? 
Br6 Hg3 Br1 99.8(5) . . ? 
Br2 Hg3 Br1 98.4(3) . . ? 
Hg2 Br1 Hg3 80.5(3) . . ? 
Hg3 Br2 Hg2 82.0(6) . . ? 
N15 Co1 N16 167(3) . . ? 
N15 Co1 N14 101(3) . . ? 
N16 Co1 N14 90(2) . . ? 
N15 Co1 N13 89(2) . . ? 
N16 Co1 N13 84.3(18) . . ? 
N14 Co1 N13 86.2(18) . . ? 
N15 Co1 N12 89(3) . . ? 
N16 Co1 N12 95(2) . . ? 
N14 Co1 N12 103(3) . . ? 
N13 Co1 N12 171(3) . . ? 
N15 Co1 N11 75(3) . . ? 
N16 Co1 N11 94(2) . . ? 
N14 Co1 N11 175(2) . . ? 
N13 Co1 N11 92(2) . . ? 
N12 Co1 N11 79(3) . . ? 
N15 Co1 C11 81(4) . . ? 
N16 Co1 C11 90(4) . . ? 
N14 Co1 C11 163(4) . . ? 
N13 Co1 C11 111(4) . . ? 
N12 Co1 C11 60(4) . . ? 
N11 Co1 C11 19(3) . . ? 
C11 N11 Co1 93(10) . . ? 
N11 C11 C12 138(10) . . ? 
N11 C11 Co1 68(10) . . ? 
C12 C11 Co1 93(6) . . ? 