Positional Flexibility: Syntheses and Characterization of Six Uranium Chalcogenides Related to the 2H Hexagonal Perovskite Family.
Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Pozzi, Eric A.; Tarasenko, Mariya S.; Lebègue, Sébastien; Malliakas, Christos D.; Van Duyne, Richard P.; Ibers, James A.; Inorganic chemistry 54 (2015) 2851–2857; doi:10.1021/ic5029806

data_4342467
_publ_section_title
;
 Positional Flexibility: Syntheses and Characterization of Six Uranium
 Chalcogenides Related to the 2H Hexagonal Perovskite Family.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2851
_journal_page_last               2857
_journal_paper_doi               10.1021/ic5029806
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ba3 Mn S6 U'
_chemical_formula_weight         897.35
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.0220(5)
_cell_length_b                   12.0220(5)
_cell_length_c                   13.6410(6)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.178
_cell_measurement_theta_min      7.142
_cell_volume                     1707.38(13)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    26.519
_exptl_absorpt_correction_T_max  0.59607
_exptl_absorpt_correction_T_min  0.37814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.236
_exptl_crystal_description       block
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.000063(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   1.587
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.587
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0110
_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^)+(0.0065P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                540
_reflns_number_total             562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5029806_si_001.cif
_cod_data_source_block           Ba3MnUS6
_cod_depositor_comments
'Adding full bibliography for 4342464--4342469.cif.'
_cod_original_cell_volume        1707.38(16)
_cod_database_code               4342467
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.432
_shelxl_version_number           2014/6
_shelx_res_checksum              20951
_shelx_hkl_checksum              37740