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_4338530
_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            'Au1.38 Ba Sn2.62'
_chemical_formula_weight         720.12
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                   4.8925(8)
_cell_length_b                   4.8925(8)
_cell_length_c                   11.2826(19)
_cell_measurement_temperature    293(2)
_cell_volume                     270.07(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0163
_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            1218
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    56.303
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    8.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.971
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0133(8)
_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   1.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0188P)^2^+1.8625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                125
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402991d_si_001.cif
_cod_data_source_block           i4mmm_BaAu1.38Sn3.62
_cod_depositor_comments
'Adding full bibliography for 4338527--4338537.cif.'
_cod_database_code               4338530