Crystal structure of dicesium hexachloromolybdate(IV), Cs~2~[MoCl~6~]
B. Hu; P. Wang; Y. Xiao; L.-P. Song; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 298–298; doi:

data_8102884
_publ_section_title
;
Crystal structure of dicesium hexachloromolybdate(IV), Cs~2~[MoCl~6~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              298
_journal_page_last               298
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Cl6 Cs2 Mo'
_chemical_formula_weight         574.46
_chemical_name_common            Cs2MoCl6
_chemical_name_systematic
; 
 dicesium hexachloromolybdate(IV)
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_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                   10.2121(6)
_cell_length_b                   10.2121(6)
_cell_length_c                   10.2121(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1064.99(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            561
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    9.400
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.264
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0085(7)
_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   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+8.6423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                109
_reflns_number_total             115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409808.cff
_cod_data_source_block           Cs2[MoCl6]
_cod_original_cell_volume        1065.0(1)
_cod_database_code               8102884