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_7234399
_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 Gd3 Sn3'
_chemical_formula_weight         2206.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.185(3)
_cell_length_b                   8.185(3)
_cell_length_c                   9.415(3)
_cell_measurement_temperature    296(2)
_cell_volume                     546.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2917
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         4.982
_exptl_absorpt_coefficient_mu    118.165
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    13.416
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.000
_refine_diff_density_min         -2.813
_refine_diff_density_rms         0.559
_refine_ls_extinction_coef       0.00028(4)
_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   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0394
_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
'w=1/[\s^2^(Fo^2^)+(0.0166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                329
_reflns_number_total             385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8311.cif
_cod_data_source_block           Gd3Au7Sn3
_cod_original_cell_volume        546.2(4)
_cod_database_code               7234399