Heteropoly blue Rb~4.4~[H~0.6~V~0.6~Mo~12~O~40~]
Pay Gómez, Cesar; Eriksson, Lars; Acta Crystallographica Section C 55 (1999) 1974–1976; doi:10.1107/S0108270199011208

data_2009306
_publ_section_title
;
 Heteropoly blue Rb~4.4~[H~0.6~V~0.6~Mo~12~O~40~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1974
_journal_page_last               1976
_journal_paper_doi               10.1107/S0108270199011208
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Rb4.4 [H0.6 V0.6 Mo12 O40] , 14H2 O'
_chemical_formula_sum            'H29.89 Mo12 O54.95 Rb4.361 V0.616'
_chemical_formula_weight         2464.72
_chemical_name_systematic
;
rubidium tetracontaoxo(hydro)(dodecamolybdo)vanadate tetradecahydrate
;
_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'
_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                   22.294(2)
_cell_length_b                   22.294(2)
_cell_length_c                   22.294(2)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.58
_cell_volume                     11080.6(17)
_computing_cell_refinement       'PIRUM version 930101 (Werner, 1969)'
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            6882
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    6.64
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic prism'
_exptl_crystal_F_000             9295
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    'H atom not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         591
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1209P)^2^+188.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.186
_reflns_number_gt                479
_reflns_number_total             591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1070.cif
_cod_data_source_block           sv
_cod_original_cell_volume        11080.1(19)
_cod_database_code               2009306