Crystal structure of tetrasodium-bis(μ 2-oxido)-hexafluoro-didioxo-molybdenum(V), Na2(Mo2O4F6)
Wu-Hua, Chen; Zhu-Sen, Zhang; Ze-Hai, Qiu; Li-Ting, Wen; Hong, Xu; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1133–1134; doi:10.1515/ncrs-2022-0410

data_8107314
_publ_section_title
;
 Crystal structure of tetrasodium-bis(\m
 2-oxido)-hexafluoro-didioxo-molybdenum(V), Na2(Mo2O4F6)
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1133
_journal_page_last               1134
_journal_paper_doi               10.1515/ncrs-2022-0410
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'F6 Mo2 Na4 O4'
_chemical_formula_weight         461.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.257(9)
_cell_angle_beta                 90.753(9)
_cell_angle_gamma                113.426(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6154(6)
_cell_length_b                   7.8572(8)
_cell_length_c                   9.3588(11)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.896
_cell_measurement_theta_min      4.378
_cell_volume                     443.83(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[4]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.948
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,0.623
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.456
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.780
_exptl_transmission_factor_min   0.670
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0387P)^2^+2.8605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1803
_reflns_number_total             2040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0410_suppl.cif
_cod_data_source_block           clq0908-c8
_cod_database_code               8107314
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              2765
_shelx_hkl_checksum              58043