Gold-rich R3Au7Sn3: establishing the interdependence between electronic features and physical properties
Alessia Provino; Simon Steinberg; Volodymyr Smetana; Ruta Kulkarni; Sudesh K. Dhar; Pietro Manfrinetti; Anja-Verena Mudring; Journal of Materials Chemistry C 3 (2015) 8311–8321; doi:10.1039/C5TC00884K

data_7234398
_publ_section_title
;
 Gold-rich R3Au7Sn3: establishing the interdependence between electronic
 features and physical properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8311
_journal_page_last               8321
_journal_paper_doi               10.1039/C5TC00884K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Au7 Sn3 Y3'
_chemical_formula_weight         2001.57
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.1480(12)
_cell_length_b                   8.1480(12)
_cell_length_c                   9.3940(19)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    293(2)
_cell_volume                     540.11(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3357
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    117.283
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    12.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.294
_refine_diff_density_min         -3.547
_refine_diff_density_rms         0.562
_refine_ls_extinction_coef       0.00032(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   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0227P)^2^+4.7152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                346
_reflns_number_total             439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8311.cif
_cod_data_source_block           Y3Au7Sn3
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               7234398