On the Chalcogenophilicity of Mercury: Evidence for a Strong Hg-Se Bond in [TmBut]HgSePh and Its Relevance to the Toxicity of Mercury
Jonathan G. Melnick; Kevin Yurkerwich; Gerard Parkin; Journal of the American Chemical Society 132 (2010) 647–655; doi:10.1021/ja907523x

data_4101782
_publ_section_title
;
 On the Chalcogenophilicity of Mercury: Evidence for a Strong Hg-Se Bond
 in [TmBut]HgSePh and Its Relevance to the Toxicity of Mercury
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              647
_journal_page_last               655
_journal_paper_doi               10.1021/ja907523x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C30 H42 B Hg N6 S3 Te'
_chemical_formula_weight         921.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.385(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.755(5)
_cell_length_b                   32.173(8)
_cell_length_c                   10.741(3)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      2.36
_cell_volume                     7031(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            113415
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    5.399
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.795
_refine_diff_density_min         -3.860
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         21536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                14482
_reflns_number_total             21536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907523x_si_002_3.cif
_cod_data_source_block           HgTePh
_cod_original_cell_volume        7032(3)
_cod_database_code               4101782