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_4123772
_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            'C32 H30 Hg N8 Se4'
_chemical_formula_weight         1043.07
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_formula_units_Z            2
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_cell_length_b                   13.0704(10)
_cell_length_c                   15.0622(12)
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_cell_volume                     1657.1(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1061
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.110
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_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10891
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.847
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0810
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7451
_reflns_number_total             10891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b00840_si_005.cif
_cod_data_source_block           se4hg
_cod_database_code               4123772
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.435
_shelxl_version_number           2013-4
_shelx_res_checksum              48447
_shelx_hkl_checksum              29959