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_1520058
_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_moiety         MoO9Te2Th
_chemical_formula_sum            'Mo O9 Te2 Th'
_chemical_formula_weight         727.18
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.33(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.431(13)
_cell_length_b                   7.046(3)
_cell_length_c                   10.923(5)
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.7933
_cell_measurement_theta_min      3.0605
_cell_volume                     1546.7(14)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7494
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    28.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    6.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.000247(14)
_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   0.978
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1842
_reflns_number_total             1923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00789_si_004.cif
_cod_data_source_block           exp_7040
_cod_depositor_comments
;
 Removing the _chemical_melting_point data item since it contained the
 _chemical_formula_sum data item value and not the melting temperature.

 Antanas Vaitkus,
 2017-09-27

 Adding full bibliography for 1520058--1520061.cif.
;
_cod_original_cell_volume        1546.7(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1520058