Synthesis and Characterization of Novel Fluorinated Poly(oxomolybdates)
Michailovski, Alexej; Rüegger, Heinz; Sheptyakov, Denis; Patzke, Greta R.; Inorganic Chemistry 45 (2006) 5641–5652; doi:10.1021/ic0604359

data_4332480
_publ_section_title
;
 Synthesis and Characterization of Novel Fluorinated Poly(oxomolybdates)
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5641
_journal_page_last               5652
_journal_paper_doi               10.1021/ic0604359
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cs4 F6 Mo6 Na2 O24'
_chemical_formula_weight         1651.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.587(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3151(9)
_cell_length_b                   9.9090(9)
_cell_length_c                   15.7018(15)
_cell_measurement_temperature    295(2)
_cell_volume                     1538.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'SMART Platform, CCD Detector'
_diffrn_measurement_method       '\w scans'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    7.183
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, G. Sheldrick, 1997, Goettingen'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00220(5)
_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   0.874
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                4209
_reflns_number_total             5803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604359sup1.cif
_cod_data_source_block           nacscif
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cs2 F3 Mo3 Na O12'
_cod_original_formula_weight         825.63
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332480