Conventional and Stuffed Bergman-Type Phases in the Na-Au-T (T = Ga, Ge, Sn) Systems: Syntheses, Structures, Coloring of Cluster Centers, and Fermi Sphere-Brillouin Zone Interactions
Qisheng Lin; Volodymyr Smetana; Gordon J. Miller; John D. Corbett; Inorganic Chemistry 51 (2012) 8882–8889; doi:10.1021/ic300866q

data_4330036
_publ_contact_author_address
;Ames Laboratory, US-DOE&
Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
 Conventional and Stuffed Bergman-Type Phases in the Na-Au-T (T = Ga, Ge,
 Sn) Systems: Syntheses, Structures, Coloring of Cluster Centers, and
 Fermi Sphere-Brillouin Zone Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8882
_journal_page_last               8889
_journal_paper_doi               10.1021/ic300866q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au35.97 Ga19.03 Na26'
_chemical_formula_weight         9008.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            2
_cell_length_a                   14.5970(17)
_cell_length_b                   14.5970(17)
_cell_length_c                   14.5970(17)
_cell_measurement_reflns_used    633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.97
_cell_volume                     3110.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13769
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    92.686
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.620
_exptl_crystal_description       'IRREGULAR BLOCK'
_exptl_crystal_F_000             7435
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.856
_refine_diff_density_min         -4.083
_refine_diff_density_rms         0.496
_refine_ls_extinction_coef       0.000052(6)
_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   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+96.9268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                633
_reflns_number_total             726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300866q_si_002_2.cif
_cod_data_source_block           crystal-2
_cod_database_code               4330036