Polyclusters and Substitution Effects in the Na-Au-Ga System: Remarkable Sodium Bonding Characteristics in Polar Intermetallics
Volodymyr Smetana; Gordon J. Miller; John D. Corbett; Inorganic Chemistry 52 (2013) 12502–12510; doi:10.1021/ic401580y

data_4336567
_publ_section_title
;
 Polyclusters and Substitution Effects in the Na-Au-Ga System: Remarkable
 Sodium Bonding Characteristics in Polar Intermetallics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12502
_journal_page_last               12510
_journal_paper_doi               10.1021/ic401580y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au4 Ga2 Na'
_chemical_formula_weight         950.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2927(17)
_cell_length_b                   7.3610(15)
_cell_length_c                   9.2201(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.55
_cell_volume                     505.2(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6431
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    126.139
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    12.494
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.441
_refine_diff_density_min         -3.074
_refine_diff_density_rms         0.666
_refine_ls_extinction_coef       0.00146(8)
_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   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1000
_reflns_number_total             1167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401580y_si_002_4.cif
_cod_data_source_block           NaAu4Ga2
_cod_original_cell_volume        505.21(18)
_cod_database_code               4336567