 
data_cohg10 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C6 H0 Cl6 Co Hg1.50 N4 O' 
_chemical_formula_weight          716.61 
 
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' 
 '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, -z' 
 
_cell_length_a                    7.729(8) 
_cell_length_b                    8.514(7) 
_cell_length_c                    15.140(12) 
_cell_angle_alpha                 75.97(6) 
_cell_angle_beta                  87.19(9) 
_cell_angle_gamma                 67.42(7) 
_cell_volume                      891.4(14) 
_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     2.670 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              642 
_exptl_absorpt_coefficient_mu     14.709 
_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      0.71069 
_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             2793 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0312 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          24.03 
_reflns_number_total              2793 
_reflns_number_gt                 2398 
_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^)+(0.1130P)^2^+16.8150P] 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_number_reflns          2793 
_refine_ls_number_parameters      178 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0783 
_refine_ls_R_factor_gt            0.0660 
_refine_ls_wR_factor_ref          0.1848 
_refine_ls_wR_factor_gt           0.1750 
_refine_ls_goodness_of_fit_ref    1.080 
_refine_ls_restrained_S_all       1.080 
_refine_ls_shift/su_max           0.017 
_refine_ls_shift/su_mean          0.001 
 
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 0.0000 0.0000 0.0000 0.0392(3) Uani 1 d S . . 
Cl1 Cl -0.1234(6) 0.0733(5) -0.1504(3) 0.0364(9) Uani 1 d . . . 
Cl2 Cl -0.3539(7) 0.2174(7) 0.0568(4) 0.0587(13) Uani 1 d . . . 
Cl3 Cl 0.1509(6) 0.2824(5) 0.9666(3) 0.0357(9) Uani 1 d . . . 
Co1 Co 0.2145(2) 0.4112(2) 0.82720(12) 0.0213(4) Uani 1 d . . . 
N1 N 0.3936(18) 0.1790(15) 0.8155(9) 0.030(3) Uani 1 d . . . 
C1 C 0.467(2) 0.185(2) 0.7216(11) 0.034(4) Uani 1 d . . . 
C2 C 0.464(2) 0.374(2) 0.6871(11) 0.034(4) Uani 1 d . . . 
N2 N 0.2784(17) 0.4974(15) 0.7051(8) 0.025(3) Uani 1 d . . . 
C3 C 0.125(2) 0.530(2) 0.6379(11) 0.033(3) Uani 1 d . . . 
C4 C 0.027(2) 0.413(2) 0.6720(12) 0.036(4) Uani 1 d . . . 
N3 N 0.0032(17) 0.3972(16) 0.7713(9) 0.030(3) Uani 1 d . . . 
C5 C -0.173(2) 0.534(2) 0.7961(14) 0.044(4) Uani 1 d . . . 
C6 C -0.143(2) 0.696(2) 0.7915(13) 0.042(4) Uani 1 d . . . 
N4 N 0.0447(18) 0.6444(17) 0.8380(9) 0.035(3) Uani 1 d . . . 
O1 O 0.4276(11) 0.4504(10) 0.8805(6) 0.0143(18) Uani 1 d . . . 
Hg2 Hg -0.27281(11) 0.04296(9) 0.46263(5) 0.0469(3) Uani 1 d . . . 
Cl4 Cl -0.3088(7) 0.1349(6) 0.2985(3) 0.0458(11) Uani 1 d . . . 
Cl5 Cl -0.1531(7) 0.1384(8) 0.5725(4) 0.0577(13) Uani 1 d . . . 
Cl6 Cl -0.6691(6) 0.2339(5) 0.4827(3) 0.0411(10) Uani 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Hg1 0.0560(6) 0.0341(5) 0.0243(5) 0.0000(4) -0.0050(4) -0.0175(4) 
Cl1 0.050(2) 0.0255(18) 0.027(2) 0.0023(15) -0.0069(17) -0.0112(17) 
Cl2 0.060(3) 0.058(3) 0.045(3) -0.017(2) -0.004(2) -0.005(2) 
Cl3 0.048(2) 0.0317(19) 0.0225(19) -0.0037(15) 0.0097(16) -0.0127(17) 
Co1 0.0240(9) 0.0144(9) 0.0181(10) -0.0012(7) 0.0031(7) -0.0014(7) 
N1 0.036(7) 0.012(6) 0.026(7) 0.003(5) -0.002(5) 0.005(5) 
C1 0.043(9) 0.022(8) 0.033(9) -0.011(7) 0.007(7) -0.005(7) 
C2 0.038(8) 0.026(8) 0.023(8) 0.002(6) 0.011(7) -0.002(7) 
N2 0.034(6) 0.018(6) 0.016(6) -0.002(5) 0.003(5) -0.004(5) 
C3 0.036(8) 0.031(8) 0.024(8) 0.002(7) -0.009(6) -0.008(7) 
C4 0.035(8) 0.026(8) 0.038(10) -0.005(7) -0.013(7) -0.003(7) 
N3 0.026(6) 0.023(6) 0.031(7) 0.001(5) 0.002(5) -0.001(5) 
C5 0.022(8) 0.042(10) 0.056(12) -0.013(9) 0.000(7) 0.002(7) 
C6 0.039(9) 0.029(8) 0.048(11) -0.005(8) 0.010(8) -0.005(7) 
N4 0.034(7) 0.028(7) 0.033(8) -0.011(6) 0.012(6) 0.000(5) 
O1 0.007(4) 0.011(4) 0.018(5) 0.001(3) -0.005(3) 0.002(3) 
Hg2 0.0622(5) 0.0477(5) 0.0298(4) -0.0071(3) 0.0002(3) -0.0212(4) 
Cl4 0.077(3) 0.041(2) 0.025(2) -0.0043(18) 0.004(2) -0.031(2) 
Cl5 0.045(2) 0.087(4) 0.055(3) -0.046(3) 0.015(2) -0.025(2) 
Cl6 0.039(2) 0.0269(19) 0.044(2) -0.0006(17) -0.0007(18) -0.0021(16) 
 
_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 Cl1 2.357(5) 2 ? 
Hg1 Cl1 2.357(5) . ? 
Hg1 Cl2 2.881(6) 2 ? 
Hg1 Cl2 2.881(6) . ? 
Hg1 Cl3 2.984(5) 1_554 ? 
Hg1 Cl3 2.984(5) 2_556 ? 
Cl3 Co1 2.255(5) . ? 
Cl3 Hg1 2.984(5) 1_556 ? 
Co1 N2 1.931(12) . ? 
Co1 N3 1.931(13) . ? 
Co1 N4 1.956(12) . ? 
Co1 N1 1.975(11) . ? 
Co1 O1 2.039(8) . ? 
N1 C1 1.50(2) . ? 
C1 C2 1.56(2) . ? 
C2 N2 1.475(19) . ? 
N2 C3 1.50(2) . ? 
C3 C4 1.47(2) . ? 
C4 N3 1.48(2) . ? 
N3 C5 1.517(19) . ? 
C5 C6 1.47(3) . ? 
C6 N4 1.50(2) . ? 
Hg2 Cl5 2.381(5) . ? 
Hg2 Cl4 2.413(5) . ? 
Hg2 Cl6 2.504(5) 2_456 ? 
Hg2 Cl6 2.906(5) . ? 
Cl6 Hg2 2.504(5) 2_456 ? 
 
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 
Cl1 Hg1 Cl1 180.0 2 . ? 
Cl1 Hg1 Cl2 91.31(17) 2 2 ? 
Cl1 Hg1 Cl2 88.69(17) . 2 ? 
Cl1 Hg1 Cl2 88.69(17) 2 . ? 
Cl1 Hg1 Cl2 91.31(17) . . ? 
Cl2 Hg1 Cl2 180.0 2 . ? 
Cl1 Hg1 Cl3 85.35(14) 2 1_554 ? 
Cl1 Hg1 Cl3 94.65(14) . 1_554 ? 
Cl2 Hg1 Cl3 86.80(16) 2 1_554 ? 
Cl2 Hg1 Cl3 93.20(16) . 1_554 ? 
Cl1 Hg1 Cl3 94.65(14) 2 2_556 ? 
Cl1 Hg1 Cl3 85.35(14) . 2_556 ? 
Cl2 Hg1 Cl3 93.20(16) 2 2_556 ? 
Cl2 Hg1 Cl3 86.80(16) . 2_556 ? 
Cl3 Hg1 Cl3 180.0 1_554 2_556 ? 
Co1 Cl3 Hg1 123.61(17) . 1_556 ? 
N2 Co1 N3 86.7(5) . . ? 
N2 Co1 N4 93.4(5) . . ? 
N3 Co1 N4 86.8(6) . . ? 
N2 Co1 N1 85.5(5) . . ? 
N3 Co1 N1 95.0(5) . . ? 
N4 Co1 N1 177.8(6) . . ? 
N2 Co1 O1 90.6(5) . . ? 
N3 Co1 O1 174.7(4) . . ? 
N4 Co1 O1 88.8(5) . . ? 
N1 Co1 O1 89.4(5) . . ? 
N2 Co1 Cl3 174.0(3) . . ? 
N3 Co1 Cl3 91.7(4) . . ? 
N4 Co1 Cl3 92.3(4) . . ? 
N1 Co1 Cl3 88.9(4) . . ? 
O1 Co1 Cl3 91.5(3) . . ? 
C1 N1 Co1 111.9(9) . . ? 
N1 C1 C2 104.7(11) . . ? 
N2 C2 C1 107.5(12) . . ? 
C2 N2 C3 114.0(12) . . ? 
C2 N2 Co1 109.1(9) . . ? 
C3 N2 Co1 110.2(9) . . ? 
C4 C3 N2 110.2(12) . . ? 
C3 C4 N3 109.2(13) . . ? 
C4 N3 C5 115.1(12) . . ? 
C4 N3 Co1 110.3(9) . . ? 
C5 N3 Co1 107.4(10) . . ? 
C6 C5 N3 109.9(14) . . ? 
C5 C6 N4 107.3(13) . . ? 
C6 N4 Co1 111.0(10) . . ? 
Cl5 Hg2 Cl4 132.40(19) . . ? 
Cl5 Hg2 Cl6 117.12(19) . 2_456 ? 
Cl4 Hg2 Cl6 109.71(16) . 2_456 ? 
Cl5 Hg2 Cl6 97.52(17) . . ? 
Cl4 Hg2 Cl6 92.28(19) . . ? 
Cl6 Hg2 Cl6 87.57(15) 2_456 . ? 
Hg2 Cl6 Hg2 92.43(15) 2_456 . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              24.03 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    2.597 
_refine_diff_density_min   -3.100 
_refine_diff_density_rms    0.366 
