Oxidation State of Uranium in A6Cu12U2S15 (A = K, Rb, Cs) Compounds
Christos D. Malliakas; Jiyong Yao; Daniel M. Wells; Geng Bang Jin; S. Skanthakumar; Eun Sang Choi; Mahalingam Balasubramanian; L. Soderholm; Donald E. Ellis; Mercouri G. Kanatzidis; James A. Ibers; Inorganic Chemistry 51 (2012) 6153–6163; doi:10.1021/ic300172k

data_4329334
_publ_section_title
;
 Oxidation State of Uranium in A6Cu12U2S15 (A = K, Rb, Cs) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6153
_journal_page_last               6163
_journal_paper_doi               10.1021/ic300172k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cu12 Rb6 S15 U2'
_chemical_formula_weight         2232.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8064(5)
_cell_length_b                   18.8064(5)
_cell_length_c                   18.8064(5)
_cell_measurement_temperature    153(2)
_cell_volume                     6651.5(3)
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36339
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    26.862
_exptl_absorpt_correction_T_max  0.023
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    4.458
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                613
_reflns_number_total             732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300172k_si_003_4.cif
_cod_data_source_block           Rb6Cu12U2S15_153K
_cod_database_code               4329334