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_4345207
_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            'K2 O12 Te3 Th'
_chemical_formula_weight         885.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4511(8)
_cell_length_b                   7.3352(5)
_cell_length_c                   12.4911(13)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4502
_cell_measurement_theta_min      3.2236
_cell_volume                     1049.20(15)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2999
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    23.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour
;
 ?
;
_exptl_crystal_density_diffrn    5.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 ?
;
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.389
_refine_diff_density_min         -3.941
_refine_diff_density_rms         0.474
_refine_ls_extinction_coef       0.00027(10)
_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   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0500P)^2^+12.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                1196
_reflns_number_total             1380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03030_si_002.cif
_cod_data_source_block           K2ThTe3O12
_cod_depositor_comments
'Adding full bibliography for 4345205--4345207.cif.'
_cod_original_cell_volume        1049.21(15)
_cod_database_code               4345207
_shelx_shelxl_version_number     2014/7