BaAuxZn13-x: Electron-Poor Cubic NaZn13- Type Intermetallic and Its Ordered Tetragonal Variant
Shalabh Gupta; John D. Corbett; Inorganic Chemistry 51 (2012) 2247–2253; doi:10.1021/ic2022787

data_4328344
_publ_section_title
;
 BaAuxZn13-x: Electron-Poor Cubic NaZn13- Type Intermetallic and Its
 Ordered Tetragonal Variant
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2247
_journal_page_last               2253
_journal_paper_doi               10.1021/ic2022787
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au2 Ba Zn11'
_chemical_formula_weight         1250.34
_chemical_name_common            BaAu2Zn11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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                   12.4485(7)
_cell_length_b                   12.4485(7)
_cell_length_c                   12.4485(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1929.08(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3457
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    61.007
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    8.610
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.000180(18)
_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   1.245
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0138
_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^)+(0.0111P)^2^+16.3517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0265
_reflns_number_gt                117
_reflns_number_total             123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022787_si_002.cif
_cod_data_source_block           BaAu2Zn11cubiccrystal-I
_cod_database_code               4328344