Ordered BaAl4-Type Variants in the BaAuxSn4-x System: A Unified View on Their Phase Stabilities versus Valence Electron Counts.
Lin, Qisheng; Miller, Gordon J.; Corbett, John D.; Inorganic chemistry 53 (2014) 5875–5877; doi:10.1021/ic402991d

data_4338529
_publ_section_title
;
 Ordered BaAl4-Type Variants in the BaAuxSn4-x System: A Unified View on
 Their Phase Stabilities versus Valence Electron Counts.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5875
_journal_page_last               5877
_journal_paper_doi               10.1021/ic402991d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Au Ba Sn3'
_chemical_formula_weight         690.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           107
_space_group_name_Hall           'I 4 -2'
_space_group_name_H-M_alt        'I 4 m m'
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9974(2)
_cell_length_b                   4.9974(2)
_cell_length_c                   11.1107(4)
_cell_measurement_temperature    293(2)
_cell_volume                     277.479(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 1.006
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 1.006
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1323
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 1.007
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.490
_diffrn_reflns_theta_min         3.668
_exptl_absorpt_coefficient_mu    46.476
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    8.263
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.256
_refine_ls_abs_structure_details
;
 Flack x determined using 125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_coef       0.0037(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   0.875
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)-4.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0310
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.007
_reflns_number_gt                285
_reflns_number_total             289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402991d_si_001.cif
_cod_data_source_block           i4mm_BaAuSn3
_cod_depositor_comments
'Adding full bibliography for 4338527--4338537.cif.'
_cod_original_cell_volume        277.48(2)
_cod_database_code               4338529