Structure of (BEDT-TTF)~4~[Hg~2~Br~6~].THF
Thiel, James; Bu, Xianhui; Coppens, Philip; Acta Crystallographica Section C 50 (1994) 23–25; doi:10.1107/S0108270193006912

data_2009367
_publ_section_title
;
 Structure of (BEDT-TTF)~4~[Hg~2~Br~6~].THF
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              23
_journal_page_last               25
_journal_paper_doi               10.1107/S0108270193006912
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety
;
2(C10 H8 S8) +, (Hg Br3) -, 1/2(C4 H8 O1)
;
_chemical_formula_sum            'C44 H40 Br6 Hg2 O S32'
_chemical_formula_weight         2491.3
_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'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 91.680(10)
_cell_angle_gamma                90.020(10)
_cell_formula_units_Z            2
_cell_length_a                   17.080(2)
_cell_length_b                   13.467(3)
_cell_length_c                   15.991(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      17
_cell_volume                     3676.6(13)
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
'Structure Determination Package (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'Nicolet X-ray products'
_computing_publication_material  'Structure Determination Package'
_computing_structure_refinement  'Structure Determination Package'
_computing_structure_solution    'Structure Determination Package'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6699
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -4.8
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.31
_exptl_absorpt_correction_T_max  .69
_exptl_absorpt_correction_T_min  .13
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.25
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.9
_refine_diff_density_min         -1.2
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   2.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
     w = 1/\s^2^(F);
     \s(F) = \s(F^2^)/2F;
     \s(F^2^) = [\s^2^~counting~ + (0.02|F|^2^)^2^]^1/2^
;
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3724
_reflns_number_total             6699
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cr1027.cif
_cod_data_source_block           cr1027a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_cell_volume        3677(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H40 Br6 Hg2 O1 S32'
_cod_database_code               2009367