Hexacoordination of a Dimethyl Sulfide Molecule
Mitsukimi Tsunoda; François P. Gabbaï; Journal of the American Chemical Society 125 (2003) 10492–10493; doi:10.1021/ja036197n

data_4114111
_publ_section_title
;
 Hexacoordination of a Dimethyl Sulfide Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10492
_journal_page_last               10493
_journal_paper_doi               10.1021/ja036197n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C26 H24 F12 Hg3 S4'
_chemical_formula_weight         1294.46
_chemical_name_common            (o-C6F4Hg)3-4(Me2S)
_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                98.70(3)
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                105.75(3)
_cell_formula_units_Z            4
_cell_length_a                   14.140(3)
_cell_length_b                   14.218(3)
_cell_length_c                   18.155(4)
_cell_measurement_temperature    180(2)
_cell_volume                     3359.8(15)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26882
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    14.009
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.066163
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_description       'irregular triangular plate '
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.522
_refine_diff_density_min         -2.732
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0500P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                4707
_reflns_number_total             10221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036197nsi20030516_034445_1.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        3359.6(12)
_cod_database_code               4114111