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_4341900
_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            'Au4.97 Ba Ga2.03'
_chemical_formula_weight         1258.11
_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
_audit_update_record
;
2013-09-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8350(5)
_cell_length_b                   7.1888(3)
_cell_length_c                   20.3880(7)
_cell_measurement_reflns_used    16843
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.00
_cell_volume                     1294.90(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16843
_diffrn_reflns_theta_full        31.18
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    126.359
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Blessing,R.H.(1995)Acta Cryst.A51,33--38.'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    12.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             4092.48
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.069
_refine_diff_density_min         -4.590
_refine_diff_density_rms         1.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1400
_reflns_number_total             2139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502402y_si_002.cif
_cod_data_source_block           BaAu4.97Ga2.03
_cod_depositor_comments
'Adding full bibliography for 4341895--4341903.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4341900