Crystal structure of tetraarsenidohexamercury hexabromoindate bromide, [Hg6As4][InBr6]Br and tetraantimonidohexamercury hexabromoindate bromide, [Hg6Sb4][InBr6]Br
Hans-Jörg Deiseroth; Jens Schlirf; Christof Reiner; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 167–; doi:

data_8103015
_publ_section_title
;
 Crystal structure of tetraarsenidohexamercury hexabromoindate bromide,
 [Hg6As4][InBr6]Br and tetraantimonidohexamercury hexabromoindate
 bromide, [Hg6Sb4][InBr6]Br
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              167
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'As4 Br7 Hg6 In'
_chemical_formula_weight         2177.41
_chemical_name_systematic
;
Tetraarsenido hexamercury hexabromoindate bromide
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3511(5)
_cell_length_b                   12.3511(5)
_cell_length_c                   12.3511(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.7
_cell_measurement_theta_min      6.5
_cell_volume                     1884.16(13)
_computing_cell_refinement       'STOE-IPDS (STOE  Cie, 1999)'
_computing_data_collection       'STOE-IPDS (STOE  Cie, 1999)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       phi-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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21459
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    71.695
_exptl_absorpt_correction_T_max  0.0259
_exptl_absorpt_correction_T_min  0.0022
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red-transparent
_exptl_crystal_density_diffrn    7.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'capped cubeoctahedron'
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       0.00053(5)
_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   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                830
_reflns_number_total             959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409993.cff
_cod_data_source_block           Hg6As4InBr7
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               8103015