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_4338537
_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            'Au2.17 Ba Sn1.83'
_chemical_formula_weight         781.57
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7683(8)
_cell_length_b                   4.7683(8)
_cell_length_c                   11.154(2)
_cell_measurement_temperature    296(2)
_cell_volume                     253.60(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2262
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    78.775
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    10.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.004
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0064(5)
_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   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+2.9806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                209
_reflns_number_total             231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402991d_si_001.cif
_cod_data_source_block           p4nnm_BaAu2.17Sn1.83
_cod_depositor_comments
'Adding full bibliography for 4338527--4338537.cif.'
_cod_original_cell_volume        253.59(8)
_cod_database_code               4338537