Crystal structures of α-and β-antimony dimercury tetrachloroaluminate, SbHg~2~AlCl~4~
Schlirf, Jens; Deiseroth, Hans-Jörg; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 367–368; doi:

data_8102978
_publ_section_title
;
Crystal structures of \a-and \b-antimony dimercury tetrachloroaluminate, 
SbHg~2~AlCl~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              367
_journal_page_last               368
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Al Cl4 Hg2 Sb'
_chemical_formula_weight         691.71
_chemical_name_systematic
'alpha antimony dimercury tetrachloroaluminate'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   11.9771(5)
_cell_length_b                   8.7826(4)
_cell_length_c                   17.5237(7)
_cell_measurement_temperature    293(1)
_cell_volume                     1843.32(14)
_computing_cell_refinement       'STOE-IPDS (STOE & Cie, 1999)'
_computing_data_collection       'STOE-IPDS (STOE & Cie, 1999)'
_computing_data_reduction        'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18576
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    37.307
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0134
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red-tansparent
_exptl_crystal_density_diffrn    4.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboctahedra
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.203
_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.365
_refine_ls_extinction_coef       0.00015(3)
_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   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+40.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2009
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409933.cff
_cod_data_source_block           SbHg2AlCl4-a
_cod_original_formula_sum        'Sb Hg2 Al Cl4'
_cod_database_code               8102978