Protolytic Cleavage of Hg-C Bonds Induced by 1-Methyl-1,3-dihydro-2H-benzimidazole-2-selone: Synthesis and Structural Characterization of Mercury Complexes.
Palmer, Joshua H.; Parkin, Gerard; Journal of the American Chemical Society 137 (2015) 4503–4516; doi:10.1021/jacs.5b00840

data_4123773
_publ_section_title
;
 Protolytic Cleavage of Hg-C Bonds Induced by
 1-Methyl-1,3-dihydro-2H-benzimidazole-2-selone: Synthesis and Structural
 Characterization of Mercury Complexes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4503
_journal_page_last               4516
_journal_paper_doi               10.1021/jacs.5b00840
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Hg I2 N4 Se2'
_chemical_formula_weight         876.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.800(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0994(17)
_cell_length_b                   15.2939(19)
_cell_length_c                   10.1211(12)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.66
_cell_volume                     2179.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    13.240
_exptl_absorpt_correction_T_max  0.433006
_exptl_absorpt_correction_T_min  0.084804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+5.1166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6096
_reflns_number_total             6679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b00840_si_003.cif
_cod_data_source_block           se2hgi2benz
_cod_database_code               4123773
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.226
_shelxl_version_number           2013-4
_shelx_res_checksum              61734
_shelx_hkl_checksum              82854