 
data_cohg08 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H0 Br2 Co0.50 Hg0.50 N2.50 O0.50' 
_chemical_formula_weight          332.60 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 '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' 
 '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, z+1/2' 
 'x, -y, z+1/2' 
 '-x, y, z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z' 
 
_cell_length_a                    8.3135(7) 
_cell_length_b                    17.458(5) 
_cell_length_c                    9.1293(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1325.0(5) 
_cell_formula_units_Z             8 
_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     3.335 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1160 
_exptl_absorpt_coefficient_mu     24.858 
_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             1338 
_diffrn_reflns_av_R_equivalents   0.0566 
_diffrn_reflns_av_sigmaI/netI     0.0631 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        0 
_diffrn_reflns_theta_min          3.23 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              669 
_reflns_number_gt                 613 
_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^)+(0.1070P)^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    -0.01(4) 
_refine_ls_number_reflns          669 
_refine_ls_number_parameters      62 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0592 
_refine_ls_R_factor_gt            0.0542 
_refine_ls_wR_factor_ref          0.1493 
_refine_ls_wR_factor_gt           0.1437 
_refine_ls_goodness_of_fit_ref    1.117 
_refine_ls_restrained_S_all       1.117 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.1007 0.0000 0.0351(5) Uani 1 d S . . 
Br1 Br 0.2726(3) 0.14739(14) -0.0982(3) 0.0364(7) Uani 1 d . . . 
Br2 Br 0.0000 0.1873(2) 0.2493(5) 0.0374(8) Uani 1 d S . . 
Br3 Br 0.0000 -0.03816(19) 0.0916(5) 0.0375(9) Uani 1 d S . . 
Co1 Co 0.5000 0.1057(2) -0.6027(4) 0.0188(9) Uani 1 d S . . 
O1 O 0.5000 0.0240(14) 0.535(2) 0.036(6) Uani 1 d S . . 
N1 N 0.334(2) 0.1585(11) 0.513(2) 0.030(4) Uani 1 d . . . 
N2 N 0.333(2) 0.0504(11) 0.2851(19) 0.031(4) Uani 1 d . . . 
N3 N 0.5000 0.1945(16) 0.246(4) 0.038(6) Uani 1 d S . . 
 
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 0.0310(6) 0.0241(8) 0.0500(8) 0.0024(7) 0.000 0.000 
Br1 0.0358(11) 0.0300(14) 0.0432(13) -0.0007(10) 0.0085(11) -0.0071(10) 
Br2 0.0457(16) 0.0257(19) 0.0407(16) -0.0048(16) 0.000 0.000 
Br3 0.0370(16) 0.0148(18) 0.061(2) 0.0043(16) 0.000 0.000 
Co1 0.0266(19) 0.007(2) 0.023(2) 0.0001(15) 0.000 0.000 
O1 0.032(11) 0.047(18) 0.029(12) 0.008(10) 0.000 0.000 
N1 0.035(10) 0.027(10) 0.027(9) -0.002(8) -0.002(8) 0.008(8) 
N2 0.035(9) 0.033(11) 0.024(8) -0.009(8) -0.001(7) -0.007(8) 
N3 0.053(16) 0.025(17) 0.034(13) 0.008(14) 0.000 0.000 
 
_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 Br3 2.565(3) . ? 
Hg1 Br1 2.569(2) 4 ? 
Hg1 Br1 2.569(2) . ? 
Hg1 Br2 2.732(4) . ? 
Co1 O1 1.90(2) 1_554 ? 
Co1 N1 1.967(18) 4_654 ? 
Co1 N1 1.967(18) 1_554 ? 
Co1 N2 1.978(18) 1_554 ? 
Co1 N2 1.978(18) 4_654 ? 
Co1 N3 2.08(3) 1_554 ? 
O1 Co1 1.90(2) 1_556 ? 
N1 Co1 1.967(18) 1_556 ? 
N2 Co1 1.978(18) 1_556 ? 
N3 Co1 2.08(3) 1_556 ? 
 
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 
Br3 Hg1 Br1 114.42(6) . 4 ? 
Br3 Hg1 Br1 114.42(6) . . ? 
Br1 Hg1 Br1 123.76(12) 4 . ? 
Br3 Hg1 Br2 104.55(13) . . ? 
Br1 Hg1 Br2 96.62(7) 4 . ? 
Br1 Hg1 Br2 96.62(7) . . ? 
O1 Co1 N1 89.9(8) 1_554 4_654 ? 
O1 Co1 N1 89.9(8) 1_554 1_554 ? 
N1 Co1 N1 89.4(11) 4_654 1_554 ? 
O1 Co1 N2 88.6(8) 1_554 1_554 ? 
N1 Co1 N2 178.5(8) 4_654 1_554 ? 
N1 Co1 N2 90.7(8) 1_554 1_554 ? 
O1 Co1 N2 88.6(8) 1_554 4_654 ? 
N1 Co1 N2 90.7(8) 4_654 4_654 ? 
N1 Co1 N2 178.5(8) 1_554 4_654 ? 
N2 Co1 N2 89.2(11) 1_554 4_654 ? 
O1 Co1 N3 179.7(12) 1_554 1_554 ? 
N1 Co1 N3 90.3(9) 4_654 1_554 ? 
N1 Co1 N3 90.3(9) 1_554 1_554 ? 
N2 Co1 N3 91.2(9) 1_554 1_554 ? 
N2 Co1 N3 91.2(9) 4_654 1_554 ? 
 
_diffrn_measured_fraction_theta_max    0.500 
_diffrn_reflns_theta_full              24.97 
_diffrn_measured_fraction_theta_full   0.500 
_refine_diff_density_max    2.355 
_refine_diff_density_min   -2.570 
_refine_diff_density_rms    0.408 
