Rb~3~[PMo~12~O~40~], a compound containing Keggin anions
P. Armand; D. Granier; A. van der Lee; Acta Crystallographica Section E 63 (2007) i191–i191; doi:10.1107/S1600536807052506

data_2216158
_publ_section_title
;
 Rb~3~[PMo~12~O~40~], a compound containing Keggin anions
;
_journal_coeditor_code           WM2153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i191
_journal_page_last               i191
_journal_paper_doi               10.1107/S1600536807052506
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Rb3 [P Mo12 O40]'
_chemical_formula_structural     'Rb3 (P Mo12 O40)'
_chemical_formula_sum            'Mo12 O40 P Rb3'
_chemical_formula_weight         2078.66
_chemical_name_systematic        'trirubidium molybdophosphate'
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.67521(8)
_cell_length_b                   11.67521(8)
_cell_length_c                   11.67521(8)
_cell_measurement_reflns_used    12049
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.4488
_cell_measurement_theta_min      3.0137
_cell_volume                     1591.454(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and
DrawXtl (Finger <i>et al.</i>,  2007)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27390
_diffrn_reflns_theta_full        31.547
_diffrn_reflns_theta_max         32.523
_diffrn_reflns_theta_min         3.022
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    9.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2007);
;
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    4.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.42
_refine_diff_density_min         -3.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0855
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                375
_reflns_number_total             567
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wm2153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 4bc 2bc'
_cod_original_sg_symbol_H-M      'P n -3 m '
_cod_database_code               2216158
_cod_database_fobs_code          2216158