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_4329712
_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            'Au4 Cs1.08 Ga4'
_chemical_formula_weight         1210.95
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0773(13)
_cell_length_b                   9.0773(13)
_cell_length_c                   4.8154(10)
_cell_measurement_reflns_used    1127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.17
_cell_volume                     396.78(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1127
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    91.812
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    10.136
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.682
_refine_diff_density_min         -2.388
_refine_diff_density_rms         0.592
_refine_ls_extinction_coef       0.0012(3)
_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   1.294
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0270P)^2^+51.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                146
_reflns_number_total             149
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300740u_si_002_3.cif
_cod_data_source_block           Cs1.1Au4Ga4
_cod_database_code               4329712