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_4330040
_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            'Au35.17 Ga19.83 Na26'
_chemical_formula_weight         8907.60
_chemical_name_systematic
; 
 ? 
;
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_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                   14.5925(18)
_cell_length_b                   14.5925(18)
_cell_length_c                   14.5925(18)
_cell_measurement_reflns_used    545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.97
_cell_volume                     3107.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER APEX CCD'
_diffrn_measurement_method       '\W SCAN'
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12715
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    91.242
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.520
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             7358
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.892
_refine_diff_density_min         -2.736
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                545
_reflns_number_total             715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300866q_si_002_6.cif
_cod_data_source_block           crystal-S2
_cod_database_code               4330040