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_1520061
_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            'O7 Te Th W'
_chemical_formula_weight         655.49
_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                 92.599(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1252(6)
_cell_length_b                   8.5122(14)
_cell_length_c                   15.364(2)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5863
_cell_measurement_theta_min      3.5674
_cell_volume                     538.94(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2374
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    54.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    8.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.931
_refine_diff_density_min         -2.859
_refine_diff_density_rms         0.717
_refine_ls_extinction_coef       0.00356(17)
_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   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1117
_reflns_number_total             1334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00789_si_002.cif
_cod_data_source_block           O7TeThW
_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      'P 21/c'
_cod_database_code               1520061