Crystal Structure and Physical Properties of the New Chalcogenides Ba3Cu17-x(S,Te)11 and Ba3Cu17-x(S,Te)11.5 with Two Different Cu Clusters
Bryan A. Kuropatwa; Abdeljalil Assoud; Holger Kleinke; Inorganic Chemistry 50 (2011) 7831–7837; doi:10.1021/ic200984q

data_4325940
_publ_section_title
;
 Crystal Structure and Physical Properties of the New Chalcogenides
 Ba3Cu17-x(S,Te)11 and Ba3Cu17-x(S,Te)11.5 with Two Different Cu Clusters
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7831
_journal_page_last               7837
_journal_paper_doi               10.1021/ic200984q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba3 Cu15.61 S5.32 Te6.18'
_chemical_formula_weight         2362.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2095(8)
_cell_length_b                   17.2095(8)
_cell_length_c                   17.2095(8)
_cell_measurement_temperature    296(2)
_cell_volume                     5096.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14859
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    24.625
_exptl_absorpt_correction_T_max  0.3197
_exptl_absorpt_correction_T_min  0.0954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    6.159
_exptl_crystal_F_000             8217
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.000031(8)
_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   1.159
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0284P)^2^+380.3018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                427
_reflns_number_total             434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200984q_si_004.cif
_cod_data_source_block           Ba3Cu156S533Te617
_cod_database_code               4325940