Tricaesium dimolybdate(VI) bromide
Pakhomova, Anna S.; Krivovichev, Sergey V.; Acta Crystallographica Section E 65 (2009) i87–; doi:10.1107/S1600536809046297

data_2224480
_publ_section_title
;
 Tricaesium dimolybdate(VI) bromide
;
_journal_coeditor_code           WM2275
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i87
_journal_paper_doi               10.1107/S1600536809046297
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs3 (Mo2 O7) Br'
_chemical_formula_structural     'Cs3 (Mo2 O7) Br'
_chemical_formula_sum            'Br Cs3 Mo2 O7'
_chemical_formula_weight         782.52
_chemical_name_systematic
;
Tricaesium bromide dimolybdate
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.3993(5)
_cell_length_b                   6.3993(5)
_cell_length_c                   16.4870(15)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.47
_cell_volume                     584.71(8)
_computing_cell_refinement       'X-AREA (Stoe, 2007)'
_computing_data_collection       'X-AREA (Stoe, 2007)'
_computing_data_reduction        'X-RED (Stoe, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5224
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.766
_exptl_absorpt_correction_T_max  0.5319
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.209
_refine_ls_extinction_coef       0.0306(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0258
_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
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+2.906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                338
_reflns_number_total             344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2275.cif
_cod_data_source_block           I
_cod_database_code               2224480
_cod_database_fobs_code          2224480