Effects of Te(IV) Oxo-Anion Incorporation into Thorium Molybdates and Tungstates.
Xiao, Bin; Klinkenberg, Martina; Bosbach, Dirk; Suleimanov, Evgeny V.; Alekseev, Evgeny V.; Inorganic chemistry 54 (2015) 5981–5990; doi:10.1021/acs.inorgchem.5b00789

data_1520059
_publ_section_title
;
 Effects of Te(IV) Oxo-Anion Incorporation into Thorium Molybdates and
 Tungstates.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5981
_journal_page_last               5990
_journal_paper_doi               10.1021/acs.inorgchem.5b00789
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Mo O13 Te3 Th2'
_chemical_formula_weight         1150.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.379(2)
_cell_length_b                   7.1208(12)
_cell_length_c                   14.060(3)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9613
_cell_measurement_theta_min      2.8963
_cell_volume                     1139.2(4)
_computing_cell_refinement
;
'Thu Apr 10 12:27:21 2014'
;
_computing_data_collection
;
'Thu Apr 10 12:27:21 2014'
;
_computing_data_reduction
;
'Thu Apr 10 12:27:21 2014'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8313
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    34.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Thu Apr 10 12:27:21 2014'
;
_exptl_crystal_colour
;
'Thu Apr 10 12:27:21 2014'
;
_exptl_crystal_density_diffrn    6.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Thu Apr 10 12:27:21 2014'
;
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.000084(10)
_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   0.945
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                2044
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00789_si_003.cif
_cod_data_source_block           th2te3moo13
_cod_depositor_comments
'Adding full bibliography for 1520058--1520061.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520059