Investigation of reactivity and structure formation in a K-Te-U oxo-system under high-temperature/high-pressure conditions.
Xiao, Bin; Kegler, Philip; Bosbach, Dirk; Alekseev, Evgeny V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15225–15235; doi:10.1039/c6dt01350c

data_7040391
_publ_section_title
;
 Investigation of reactivity and structure formation in a K-Te-U
 oxo-system under high-temperature/high-pressure conditions.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15225
_journal_page_last               15235
_journal_paper_doi               10.1039/c6dt01350c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'K3.92 O64 Te24 U4'
_chemical_formula_weight         5191.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.394(3)
_cell_length_b                   11.394(3)
_cell_length_c                   11.394(3)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1082
_cell_measurement_theta_min      3.0920
_cell_volume                     1479.2(7)
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12075
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    23.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour
;
 ?
;
_exptl_crystal_density_diffrn    6.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 ?
;
_exptl_crystal_F_000             2290
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.553
_refine_diff_density_min         -2.922
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0269P)^2^+47.6311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                520
_reflns_number_total             549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01350c4.cif
_cod_data_source_block           K8O64Te24U4
_cod_depositor_comments
;Adding full bibliography for 7040388--7040391.cif.

 Adding full bibliography for 7040388--7040391.cif.
;
_cod_database_code               7040391