Mercury(II) Complexes of the Carba-closo-dodecaboranyl Ligands [closo-1-CB11X11]2‒(X = H, F, Cl, Br, I)
Himmelspach, Alexander; Sprenger, Jan A. P.; Warneke, Jonas; Zähres, Manfred; Finze, Maik; Organometallics 31 (2012) 1566–; doi:10.1021/om201023h

data_4068042
_publ_section_title
;
 Mercury(II) Complexes of the Carba-closo-dodecaboranyl Ligands
 [closo-1-CB11X11]2--(X = H, F, Cl, Br, I)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1566
_journal_paper_doi               10.1021/om201023h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         '2(C7 H16 B11 Hg), 2(C8 H20 N), C3 H6 O'
_chemical_formula_sum            'C33 H78 B22 Hg2 N2 O'
_chemical_formula_weight         1157.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.908(2)
_cell_length_b                   17.524(4)
_cell_length_c                   13.362(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.21
_cell_volume                     2504.1(10)
_computing_cell_refinement       'CELL (Stoe & Cie, 1996)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996)'
_computing_molecular_graphics    'Diamond3.1 (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f-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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25896
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_T_max  0.4864
_exptl_absorpt_correction_T_min  0.2403
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.20 (Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+2.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                6804
_reflns_number_total             7392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201023h_si_001.cif
_cod_data_source_block           '[Et4N][PhHg(closo-1-CB11H11)]0.5(Me2CO)'
_cod_original_cell_volume        2504.2(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4068042