Thorium Chemistry in Oxo-Tellurium System under Extreme Conditions.
Xiao, Bin; Kegler, Philip; Bosbach, Dirk; Alekseev, Evgeny V.; Inorganic chemistry 56 (2017) 2926–2935; doi:10.1021/acs.inorgchem.6b03030

data_4345205
_publ_section_title
;
 Thorium Chemistry in Oxo-Tellurium System under Extreme Conditions.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2926
_journal_page_last               2935
_journal_paper_doi               10.1021/acs.inorgchem.6b03030
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'O7 S Te Th'
_chemical_formula_weight         503.70
_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-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 103.724(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0324(5)
_cell_length_b                   9.6314(6)
_cell_length_c                   8.8053(6)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3807
_cell_measurement_theta_min      4.5872
_cell_volume                     579.37(7)
_computing_cell_refinement
;
'Wed Aug 27 10:34:51 2014'
;
_computing_data_collection
;
'Wed Aug 27 10:34:51 2014'
;
_computing_data_reduction
;
'Wed Aug 27 10:34:51 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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2390
_diffrn_reflns_theta_full        73.54
_diffrn_reflns_theta_max         73.54
_diffrn_reflns_theta_min         6.48
_exptl_absorpt_coefficient_mu    125.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Aug 27 10:34:51 2014'
;
_exptl_crystal_colour
;
'Wed Aug 27 10:34:51 2014'
;
_exptl_crystal_density_diffrn    5.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Wed Aug 27 10:34:51 2014'
;
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.789
_refine_diff_density_min         -4.708
_refine_diff_density_rms         0.697
_refine_ls_extinction_coef       0.00025(7)
_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   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0805P)^2^+26.9006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1091
_reflns_number_total             1144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03030_si_005.cif
_cod_data_source_block           ThTeSO7
_cod_depositor_comments
'Adding full bibliography for 4345205--4345207.cif.'
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345205
_shelx_shelxl_version_number     2014/7