Na8Au9.8(4)Ga7.2 and Na17Au5.87(2)Ga46.63: The diversity of pseudo 5-fold symmetries in the Na‒Au‒Ga system
Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J.; Journal of Solid State Chemistry 207 (2013) 21–28; doi:10.1016/j.jssc.2013.08.017

data_1562507
_publ_section_title
;
 Na8Au9.8(4)Ga7.2 and Na17Au5.87(2)Ga46.63: The diversity of pseudo 5-fold
 symmetries in the Na--Au--Ga system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              21
_journal_page_last               28
_journal_paper_doi               10.1016/j.jssc.2013.08.017
_journal_volume                  207
_journal_year                    2013
_chemical_formula_sum            'Au5.87 Ga46.63 Na17'
_chemical_formula_weight         4797.64
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_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                   16.325(2)
_cell_length_b                   16.325(2)
_cell_length_c                   35.242(7)
_cell_measurement_temperature    293(2)
_cell_volume                     8134(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13503
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    38.645
_exptl_crystal_density_diffrn    5.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12577
_refine_diff_density_max         2.302
_refine_diff_density_min         -3.918
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0399P)^2^+239.4201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1738
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-207-21.cif
_cod_data_source_block           qw1
_cod_database_code               1562507