Dimerization of the Trinuclear Mercury(II) Complex [(o-C6F4Hg)3.μ3-acetone] via Mercurophilic Interactions
Julie B. King; Mason R. Haneline; Mitsukimi Tsunoda; François P. Gabbaï; Journal of the American Chemical Society 124 (2002) 9350–9351; doi:10.1021/ja0268534

data_4115037
_publ_section_title
;
 Dimerization of the Trinuclear Mercury(II) Complex
 [(o-C6F4Hg)3.\m3-acetone] via Mercurophilic Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9350
_journal_page_last               9351
_journal_paper_doi               10.1021/ja0268534
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C21 H6 F12 Hg3 O'
_chemical_formula_weight         1104.03
_chemical_name_common
'trimeric perfluro-ortho-phenylenemercury + acetone '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.88(3)
_cell_angle_beta                 71.68(3)
_cell_angle_gamma                68.17(3)
_cell_formula_units_Z            2
_cell_length_a                   10.601(2)
_cell_length_b                   10.910(2)
_cell_length_c                   11.259(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1141.1(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9956
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    20.243
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'Tmin/Tmax = 0.3836'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.213
_exptl_crystal_description       square
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.328
_refine_diff_density_min         -3.213
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0850P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2955
_reflns_number_total             3563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0268534_s1.cif
_cod_data_source_block
trimeric_perfluro-ortho-phenylenemercury_+_acetone
_cod_original_cell_volume        1141.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4115037