[1,2-Bis(dicyclohexylphosphanyl)-1,2-dicarba-<i>closo</i>-dodecaborane-2κ^2^<i>P</i>,<i>P</i>']di-μ-chlorido-1:2κ^4^<i>Cl</i>:<i>Cl</i>-dichlorido-1κ^2^<i>Cl</i>-dimercury(II)
Yang, Liguo; Acta Crystallographica Section E 70 (2014) m140–; doi:10.1107/S1600536814006096

data_2239269
_publ_section_title
;
 [1,2-Bis(dicyclohexylphosphanyl)-1,2-dicarba-<i>closo</i>-dodecaborane-2\k^2^<i>P</i>,<i>P</i>']di-\m-chlorido-1:2\k^4^<i>Cl</i>:<i>Cl</i>-dichlorido-1\k^2^<i>Cl</i>-dimercury(II)
;
_journal_coeditor_code           RZ5109
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_paper_doi               10.1107/S1600536814006096
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg2 Cl4 (C26 H54 B10 P2)]'
_chemical_formula_moiety         'C26 H54 B10 Cl4 Hg2 P2'
_chemical_formula_sum            'C26 H54 B10 Cl4 Hg2 P2'
_chemical_formula_weight         1079.71
_chemical_name_systematic
'[1,2-Bis(dicyclohexylphosphanyl)-1,2-dicarba-<i>closo</i>-dodecaborane-2\k^2^<i>P</i>,<i>P</i>']di-\m-chlorido-1:2\k^4^<i>Cl</i>:<i>Cl</i>-dichlorido-1\k^2^<i>Cl</i>-dimercury(II)'
_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                 95.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2233(11)
_cell_length_b                   16.6581(18)
_cell_length_c                   11.7146(15)
_cell_measurement_reflns_used    7522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2385
_cell_measurement_theta_min      2.344
_cell_volume                     1987.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10374
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    8.084
_exptl_absorpt_correction_T_max  0.2277
_exptl_absorpt_correction_T_min  0.1884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.445
_refine_ls_abs_structure_details 'Flack (1983), 2819 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0491
_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/[\s^2^(Fo^2^)+(0.0892P)^2^+12.4468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                5998
_reflns_number_total             6455
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5109sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239269
_cod_database_fobs_code          2239269