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_4345572
_publ_section_title
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 Thorium Chemistry in Oxo-Tellurium System under Extreme Conditions.
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_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            'Na16 O60 Te12 Th8'
_chemical_formula_weight         4715.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.9109(3)
_cell_length_b                   9.9109(3)
_cell_length_c                   45.1306(11)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3643
_cell_measurement_theta_min      2.9760
_cell_volume                     3839.09(19)
_computing_cell_refinement
;
'Wed Apr 23 09:21:26 2014'
;
_computing_data_collection
;
'Wed Apr 23 09:21:26 2014'
;
_computing_data_reduction
;
'Wed Apr 23 09:21:26 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            11337
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    30.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Apr 23 09:21:26 2014'
;
_exptl_crystal_colour
;
'Wed Apr 23 09:21:26 2014'
;
_exptl_crystal_density_diffrn    6.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Wed Apr 23 09:21:26 2014'
;
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.483
_refine_diff_density_min         -3.134
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         882
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+212.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                810
_reflns_number_total             882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03030_si_003.cif
_cod_data_source_block           Na4Te3Th2O15
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3839.08(19)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4345572
_shelx_shelxl_version_number     2014/7