Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na6Cd16Au7
Saroj L. Samal; John D. Corbett; Inorganic Chemistry 50 (2011) 7033–7039; doi:10.1021/ic200501h

data_4325765
_publ_section_title
;
 Relativistic Effects and Gold Site Distributions: Synthesis, Structure,
 and Bonding in a Polar Intermetallic Na6Cd16Au7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7033
_journal_page_last               7039
_journal_paper_doi               10.1021/ic200501h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Au1.167 Cd2.667 Na'
_chemical_formula_weight         552.52
_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_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            24
_cell_length_a                   13.5890(16)
_cell_length_b                   13.5890(16)
_cell_length_c                   13.5890(16)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.60
_cell_volume                     2509.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    54.050
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.775
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5548
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.512
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.000183(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   0.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0388P)^2^+2584.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                200
_reflns_number_total             200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200501h_si_002.cif
_cod_data_source_block           s25bx1
_cod_database_code               4325765