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_4336565
_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            'Au2 Ga4 Na'
_chemical_formula_weight         695.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   16.733(3)
_cell_length_b                   4.3330(9)
_cell_length_c                   7.3580(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.02
_cell_volume                     533.49(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            541
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    74.616
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.663
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.510
_refine_ls_extinction_coef       0.0020(2)
_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   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                248
_reflns_number_total             367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401580y_si_002_2.cif
_cod_data_source_block           NaAu2Ga4
_cod_original_cell_volume        533.49(19)
_cod_database_code               4336565