Bis(triethylsulfonium) Tetraiodomercurate(II)
Bengtsson-Kloo, L.; Berglund, J.; Stegemann, H.; Svensson, C.; Svensson, Per H.; Acta Crystallographica Section C 54 (1998) 1851–1853; doi:10.1107/S0108270198008889

data_2008006
_publ_section_title
;
 Bis(triethylsulfonium) Tetraiodomercurate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1851
_journal_page_last               1853
_journal_paper_doi               10.1107/S0108270198008889
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C6 H15 S)2 [Hg I4]'
_chemical_formula_moiety         '[(C2 H5)3 S]2,[Hg I4]'
_chemical_formula_sum            'C12 H30 Hg I4 S2'
_chemical_formula_weight         946.71
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9030(10)
_cell_length_b                   13.9030(10)
_cell_length_c                   25.963(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    295
_cell_measurement_theta_max      38
_cell_measurement_theta_min      19
_cell_volume                     5018.5(8)
_computing_cell_refinement       'local Software'
_computing_data_collection       'local software'
_computing_data_reduction
'PREPROCESS and PROCESS in TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  'FINISH in TEXSAN'
_computing_structure_refinement  'LS in TEXSAN'
_computing_structure_solution    'MITHRIL in TEXSAN'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Huber
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2290
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.44
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.16
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   'Gaussian integration (Coppens et al., 1965)'
_exptl_absorpt_process_details   'from crystal shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal bipyramid'
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       2.02E-8
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.633
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1351
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1351
_reflns_number_total             2290
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            os1033.cif
_cod_data_source_block           os1033
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_cell_volume        5018.0(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Hg I4 S2 C12 H30'
_cod_database_code               2008006