The Flexible Ba7UM2S12.5O0.5 (M = V, Fe) Compounds: Syntheses, Structures and Spectroscopic, Resistivity, and Electronic Properties
Adel Mesbah; Wojciech Stojko; Christos D. Malliakas; Sébastien Lebègue; Nicolas Clavier; James A. Ibers; Inorganic Chemistry 52 (2013) 12057–12063; doi:10.1021/ic401871x

data_4336456
_publ_contact_author_address
'Department of Chemistry, Northwestern University, USA'
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '1 847 491 2976'
_publ_contact_author_name        'Professor James. A. Ibers'
_publ_contact_author_phone       '1 847 491 5449'
_publ_section_title
;
 The Flexible Ba7UM2S12.5O0.5 (M = V, Fe) Compounds: Syntheses, Structures
 and Spectroscopic, Resistivity, and Electronic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12057
_journal_page_last               12063
_journal_paper_doi               10.1021/ic401871x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba7 Fe2 O0.5 S12.5 U'
_chemical_formula_weight         1719.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8750(4)
_cell_length_b                   15.8750(4)
_cell_length_c                   9.6296(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.996
_cell_measurement_theta_min      7.260
_cell_volume                     2426.81(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0064
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    20.026
_exptl_absorpt_correction_T_max  0.7114
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_density_diffrn    4.707
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.000117(9)
_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   2.225
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.225
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0123
_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^)+(0.0086P)^2^]
 where P=(1.0000Fo^2^+0.0000Fc^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1949
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401871x_si_001_2.cif
_cod_data_source_block           fe_100k
_cod_original_cell_volume        2426.81(13)
_cod_original_formula_sum        'Ba7 Fe2 O0.50 S12.50 U'
_cod_database_code               4336456
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.558
_shelxl_version_number           2013-2
_shelx_res_checksum              29898