The new tellurium compounds: Na1.5Te2Mo0.5O6.25 and K6(Te94+Te6+)Mo6O42
Fukina, D.G.; Suleimanov, E.V.; Nezhdanov, A.V.; Istomin, L.A.; Journal of Solid State Chemistry 277 (2019) 337–345; doi:10.1016/j.jssc.2019.06.024

data_1561681
_publ_section_title
;
 The new tellurium compounds: Na1.5Te2Mo0.5O6.25 and K6(Te94+Te6+)Mo6O42
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               345
_journal_paper_doi               10.1016/j.jssc.2019.06.024
_journal_volume                  277
_journal_year                    2019
_chemical_formula_sum            'Mo0.5 Na1.5 O6.25 Te2'
_chemical_formula_weight         437.65
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.4087(3)
_cell_length_b                   5.4087(3)
_cell_length_c                   5.4087(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      6.534
_cell_measurement_theta_min      6.534
_cell_volume                     158.226(15)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.812
_diffrn_reflns_theta_min         6.534
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    10.237
_exptl_absorpt_correction_T_max  0.6508
_exptl_absorpt_correction_T_min  0.2126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    4.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         40
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+1.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                40
_reflns_number_total             40
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-277-337.cif
_cod_data_source_block           natemo1
_cod_original_cell_volume        158.23(3)
_cod_original_formula_sum        'Mo0.50 Na1.50 O6.25 Te2'
_cod_database_code               1561681
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              15037
_shelx_hkl_checksum              28972