Three Alkali-Metal-Gold-Gallium Systems. Ternary Tunnel Structures and Some Problems with Poorly Ordered Cations
Volodymyr Smetana; Gordon J. Miller; John D. Corbett; Inorganic Chemistry 51 (2012) 7711–7721; doi:10.1021/ic300740u

data_4329715
_publ_section_title
;
 Three Alkali-Metal-Gold-Gallium Systems. Ternary Tunnel Structures and
 Some Problems with Poorly Ordered Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7711
_journal_page_last               7721
_journal_paper_doi               10.1021/ic300740u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au41.18 Ga30.32 Na13'
_chemical_formula_weight         10523.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m 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                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.550(3)
_cell_length_b                   19.550(3)
_cell_length_c                   8.9910(18)
_cell_measurement_reflns_used    4330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      1.2
_cell_volume                     2976.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.1135
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        19.49
_diffrn_reflns_theta_max         19.49
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    114.563
_exptl_absorpt_correction_T_max  0.021
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    11.744
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             8672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.086
_refine_diff_density_min         -3.434
_refine_diff_density_rms         0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0818
_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^)+(0.0195P)^2^+925.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                468
_reflns_number_total             551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300740u_si_002_6.cif
_cod_data_source_block           Na13Au41.2Ga30.3
_cod_original_cell_volume        2976.0(8)
_cod_database_code               4329715