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_4342464
_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            'Ba4 Se6 U'
_chemical_formula_weight         1261.15
_space_group_crystal_system      trigonal
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_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'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0332
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_min         4.558
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_exptl_absorpt_correction_T_min  0.26346
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red-blackish
_exptl_crystal_density_diffrn    5.856
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.029
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_refine_ls_extinction_coef       0.000073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    undef
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_refine_ls_R_factor_all          0.0168
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_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^)+(0.0132P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0301
_refine_ls_wR_factor_ref         0.0306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                654
_reflns_number_total             699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5029806_si_001.cif
_cod_data_source_block           Ba4USe6
_cod_depositor_comments
'Adding full bibliography for 4342464--4342469.cif.'
_cod_original_cell_volume        2145.61(7)
_cod_database_code               4342464
_shelxl_version_number           2014/6
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