Mercury Bismuth Chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): Syntheses, Crystal Structures, Band Structures, and Optical Properties
Arief C. Wibowo; Christos D. Malliakas; Duck Young Chung; Jino Im; Arthur J. Freeman; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 2973–2979; doi:10.1021/ic3023826

data_4334117
_publ_section_title
;
 Mercury Bismuth Chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): Syntheses,
 Crystal Structures, Band Structures, and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2973
_journal_page_last               2979
_journal_paper_doi               10.1021/ic3023826
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi2 Cl8 Hg3 S2'
_chemical_formula_weight         1367.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.64(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.945(5)
_cell_length_b                   7.3875(15)
_cell_length_c                   9.2658(19)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.24
_cell_measurement_theta_min      3.27
_cell_volume                     792.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4685
_diffrn_reflns_theta_full        34.85
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    52.697
_exptl_absorpt_correction_T_max  0.4122
_exptl_absorpt_correction_T_min  0.0348
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    5.734
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.723
_refine_diff_density_min         -2.136
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.00088(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1519
_reflns_number_total             1706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3023826_si_002_1.cif
_cod_data_source_block           Hg3S2Bi2Cl8
_cod_original_cell_volume        792.0(4)
_cod_database_code               4334117