Syntheses and characterization of the cubic uranium chalcogenides Rh2U6S15, Cs2Ti2U6Se15, Cs2Cr2U6Se15, and Cs2Ti2U6Te15
Ward, Matthew D.; Oh, George N.; Mesbah, Adel; Lee, Minseong; Sang Choi, Eun; Ibers, James A.; Journal of Solid State Chemistry 228 (2015) 14–19; doi:10.1016/j.jssc.2015.04.005

data_1561863
_publ_section_title
;
 Syntheses and characterization of the cubic uranium chalcogenides
 Rh2U6S15, Cs2Ti2U6Se15, Cs2Cr2U6Se15, and Cs2Ti2U6Te15
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              14
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2015.04.005
_journal_volume                  228
_journal_year                    2015
_chemical_formula_sum            'Cs2 Se15 Ti2 U6'
_chemical_formula_weight         2974.20
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0029(4)
_cell_length_b                   14.0029(4)
_cell_length_c                   14.0029(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.249
_cell_measurement_theta_min      2.910
_cell_volume                     2745.71(14)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30718
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.299
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    58.292
_exptl_absorpt_correction_T_max  0.6493
_exptl_absorpt_correction_T_min  0.0782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.195
_exptl_crystal_description       'rectangular column'
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.710
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.045
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                516
_reflns_number_total             539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2745.7(2)
_cod_database_code               1561863
_shelxl_version_number           2014/6
_shelx_res_checksum              66257
_shelx_hkl_checksum              33437