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_1520060
_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            'O9 Te2 Th W'
_chemical_formula_weight         815.09
_chemical_name_systematic        ?
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.4824(16)
_cell_length_b                   19.4824(16)
_cell_length_c                   7.7430(5)
_cell_measurement_reflns_used    1164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5896
_cell_measurement_theta_min      2.9519
_cell_volume                     2939.0(4)
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4543
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    43.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    7.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.951
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.610
_refine_ls_extinction_coef       0.000066(5)
_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   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1444
_reflns_number_total             1808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00789_si_005.cif
_cod_data_source_block           ThTe2WO9
_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_sg_symbol_H-M      'I 41/a'
_cod_database_code               1520060