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_4345206
_publ_section_title
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 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            'O11 Te3 Th2'
_chemical_formula_weight         1022.88
_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                 130.678(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4379(6)
_cell_length_b                   5.2898(2)
_cell_length_c                   17.3601(9)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4705
_cell_measurement_theta_min      3.2811
_cell_volume                     866.22(8)
_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 0.997
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3894
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    44.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour
;
 ?
;
_exptl_crystal_density_diffrn    7.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 ?
;
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.051
_refine_diff_density_min         -4.489
_refine_diff_density_rms         0.947
_refine_ls_extinction_coef       0.0045(3)
_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   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0809P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1809
_reflns_number_total             2130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03030_si_004.cif
_cod_data_source_block           Th2Te3O11
_cod_depositor_comments
'Adding full bibliography for 4345205--4345207.cif.'
_cod_original_cell_volume        866.22(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345206
_shelx_shelxl_version_number     2014/7