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_1561865
_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_moiety         'Cr2 Se15 U6, 0.06(Cs12), 1.25(Cs)'
_chemical_formula_sum            'Cr2 Cs2 Se15 U6'
_chemical_formula_weight         2982.40
_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                   13.9184(3)
_cell_length_b                   13.9184(3)
_cell_length_c                   13.9184(3)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      5.07
_cell_volume                     2696.30(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28010
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.121
_diffrn_reflns_theta_min         3.586
_exptl_absorpt_coefficient_mu    59.574
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.2589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.347
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.671
_refine_diff_density_min         -3.458
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.000174(17)
_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   1.598
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         550
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.596
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0080P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                498
_reflns_number_total             550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_original_cell_volume        2696.30(17)
_cod_database_code               1561865
_shelxl_version_number           2014-1
_shelx_res_checksum              69141
_shelx_hkl_checksum              17667