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_4341898
_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            'Au4.8 Eu Ga2.2'
_chemical_formula_weight         1251.21
_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                   8.592(2)
_cell_length_b                   8.592(2)
_cell_length_c                   7.208(2)
_cell_measurement_reflns_used    533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.4425
_cell_measurement_theta_min      4.745
_cell_volume                     460.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.518
_diffrn_reflns_theta_min         2.737
_exptl_absorpt_coefficient_mu    133.607
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABAS, R. H. Blessing, Acta Crystallogr. A 1995, 51, 33.
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    13.527
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.129
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.538
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(9)
_refine_ls_extinction_coef       0.00027(9)
_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   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0093P)^2^+53.6605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                315
_reflns_number_total             358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502402y_si_002.cif
_cod_data_source_block           crystal-4
_cod_depositor_comments
'Adding full bibliography for 4341895--4341903.cif.'
_cod_original_formula_sum        'Au4.80 Eu Ga2.20'
_cod_database_code               4341898
_shelxl_version_number           2014-1
_shelx_res_checksum              84126
_shelx_hkl_checksum              48424