Structure of (BEDT-TTF)~4~Hg~2~I~6~(I~8~)
Bu, X.; Coppens, P.; Acta Crystallographica Section C 48 (1992) 1565–1566; doi:10.1107/S0108270192005298

data_2000731
_publ_section_title
;
 Structure of (BEDT-TTF)~4~Hg~2~I~6~(I~8~)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1565
_journal_page_last               1566
_journal_paper_doi               10.1107/S0108270192005298
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C10 H8 S8), (Hg2 (I6), (I8)'
_chemical_formula_structural     '4(C10 H8 S8) (Hg2 I6) (I8)'
_chemical_formula_sum            'C40 H32 Hg2 I14 S32'
_chemical_formula_weight         3716.6
_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'
_cell_angle_alpha                66.169(9)
_cell_angle_beta                 79.791(9)
_cell_angle_gamma                85.810(9)
_cell_formula_units_Z            1
_cell_length_a                   8.8920(10)
_cell_length_b                   15.627(2)
_cell_length_c                   17.840(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2231.7(5)
_computing_data_collection       'Enraf-Nonius CAD4 Software'
_computing_data_reduction        'Enraf-Nonius (1985) SDP'
_computing_molecular_graphics    'Nicolet X-ray products'
_computing_publication_material  'Enraf-Nonius SDP'
_computing_structure_refinement  'Enraf-Nonius SDP'
_computing_structure_solution    'Enraf-Nonius SDP'
_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  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6672
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  .81
_exptl_absorpt_correction_T_min  .47
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.77
_exptl_crystal_description       needle
_exptl_crystal_F_000             1686
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.6
_refine_diff_density_min         -2.4
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   3.77
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.01
_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         0.089
_reflns_number_observed          3378
_reflns_number_total             5716
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cr1004.cif
_cod_data_source_block           one
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-12

 Adding proper _atom_site_type_symbol and _atom_site_aniso_type_symbol data
 item values instead of the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-12
;
_cod_database_code               2000731