Hexagonal-Diamond-like Gold Lattices, Ba and (Au,T)3 Interstitials, and Delocalized Bonding in a Family of Intermetallic Phases Ba2Au6(Au,T)3 (T = Zn, Cd, Ga, In, or Sn)
Qisheng Lin; Trinath Mishra; John D. Corbett; Journal of the American Chemical Society 135 (2013) 11023–11031; doi:10.1021/ja401378q

data_4120173
_publ_section_title
;
 Hexagonal-Diamond-like Gold Lattices, Ba and (Au,T)3 Interstitials, and
 Delocalized Bonding in a Family of Intermetallic Phases Ba2Au6(Au,T)3 (T
 = Zn, Cd, Ga, In, or Sn)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11023
_journal_page_last               11031
_journal_paper_doi               10.1021/ja401378q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Au8.06 Ba2 Sn0.94'
_chemical_formula_weight         1973.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.8112(5)
_cell_length_b                   8.8112(5)
_cell_length_c                   22.308(3)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.23
_cell_volume                     1499.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Smart Apex CCD'
_diffrn_measurement_method       w/
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0316
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4026
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    127.662
_exptl_absorpt_correction_T_max  0.095
_exptl_absorpt_correction_T_min  0.025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    13.109
_exptl_crystal_description       'well shaped'
_exptl_crystal_F_000             4774
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.419
_refine_ls_extinction_coef       0.000110(11)
_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   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0157P)^2^+29.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                359
_reflns_number_total             417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401378q_si_001_3.cif
_cod_data_source_block           crystal_3
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4120173