Crystal Structure and Bonding in BaAu5Ga2 and AeAu4+xGa3-x (Ae = Ba and Eu): Hexagonal Diamond-Type Au Frameworks and Remarkable Cation/Anion Partitioning in the Ae-Au-Ga Systems.
Smetana, Volodymyr; Steinberg, Simon; Card, Nathan; Mudring, Anja-Verena; Miller, Gordon J.; Inorganic chemistry 54 (2015) 1010–1018; doi:10.1021/ic502402y

data_4341902
_publ_section_title
;
 Crystal Structure and Bonding in BaAu5Ga2 and AeAu4+xGa3-x (Ae = Ba and
 Eu): Hexagonal Diamond-Type Au Frameworks and Remarkable Cation/Anion
 Partitioning in the Ae-Au-Ga Systems.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1010
_journal_page_last               1018
_journal_paper_doi               10.1021/ic502402y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Au4.29 Ba Ga2.71'
_chemical_formula_weight         1171.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.7758(4)
_cell_length_b                   8.7758(4)
_cell_length_c                   7.1905(8)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.68
_cell_volume                     479.58(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.078
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    115.238
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    12.171
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1437
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.504
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.86(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+3.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                549
_reflns_number_total             638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502402y_si_002.cif
_cod_data_source_block           GaAu4.29Ga2.71
_cod_depositor_comments
'Adding full bibliography for 4341895--4341903.cif.'
_cod_original_cell_volume        479.58(7)
_cod_database_code               4341902
_shelxl_version_number           2014-1
_shelx_res_checksum              62067
_shelx_hkl_checksum              13442