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_4328346
_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            'Au6 Ba Zn7'
_chemical_formula_weight         1776.73
_chemical_name_common            BaAu6Zn7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_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            4
_cell_length_a                   8.8945(4)
_cell_length_b                   8.8945(4)
_cell_length_c                   12.6457(12)
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      3.22
_cell_volume                     1000.43(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10744
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    107.822
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    11.796
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0161P)^2^+3.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                515
_reflns_number_total             685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022787_si_004.cif
_cod_data_source_block           BaAu6Zn7tetragonal
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               4328346