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_4332479
_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 Li2 Mo6 O24'
_chemical_formula_weight         1619.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.632(2)
_cell_angle_beta                 92.343(2)
_cell_angle_gamma                113.044(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0761(9)
_cell_length_b                   10.2724(11)
_cell_length_c                   10.4169(11)
_cell_measurement_temperature    295(2)
_cell_volume                     734.04(14)
_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 0.885
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    7.495
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, G. Sheldrick, 1997, Goettingen'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0043(2)
_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   0.820
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2866
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604359sup1.cif
_cod_data_source_block           licscif
_cod_database_code               4332479