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_1562509
_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            'Au9.43 Ga7.57 Na8'
_chemical_formula_weight         2568.46
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3080(11)
_cell_length_b                   24.505(5)
_cell_length_c                   14.561(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1894.0(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 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1235
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    83.408
_exptl_crystal_density_diffrn    9.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4270
_refine_diff_density_max         3.897
_refine_diff_density_min         -3.626
_refine_diff_density_rms         0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                492
_reflns_number_total             734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-207-21.cif
_cod_data_source_block           r81
_cod_database_code               1562509