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_4341895
_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            'Au4.44 Eu1.1 Ga2.18'
_chemical_formula_weight         1195.07
_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'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.5277(11)
_cell_length_b                   8.5277(11)
_cell_length_c                   7.2451(12)
_cell_measurement_reflns_used    720
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.373
_cell_measurement_theta_min      4.781
_cell_volume                     456.29(11)
_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  0.1048
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8322
_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         34.563
_diffrn_reflns_theta_min         2.758
_exptl_absorpt_coefficient_mu    127.277
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.3803
_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    13.047
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1465
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.229
_refine_diff_density_min         -4.843
_refine_diff_density_rms         0.598
_refine_ls_abs_structure_details
;
 Flack x determined using 237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.00120(13)
_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   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0186P)^2^+15.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                629
_reflns_number_total             760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502402y_si_002.cif
_cod_data_source_block           crystal-1
_cod_depositor_comments
'Adding full bibliography for 4341895--4341903.cif.'
_cod_original_cell_volume        456.29(14)
_cod_original_formula_sum        'Au4.44 Eu1.10 Ga2.18'
_cod_database_code               4341895
_shelxl_version_number           2014-1
_shelx_res_checksum              59405
_shelx_hkl_checksum              31331