Crystal structures and new perspectives on Y<sub>3</sub>Au<sub>4</sub> and Y<sub>14</sub>Au<sub>51</sub>.
Celania, Chris; Smetana, Volodymyr; Mudring, Anja Verena; Acta crystallographica. Section C, Structural chemistry 73 (2017) 692–696; doi:10.1107/S2053229617011068

data_2311895
_publ_section_title
;
 Crystal structures and new perspectives on Y<sub>3</sub>Au<sub>4</sub>
 and Y<sub>14</sub>Au<sub>51</sub>.
;
_journal_coeditor_code           WQ3137
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              692
_journal_page_last               696
_journal_paper_doi               10.1107/S2053229617011068
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Y3 Au4'
_chemical_formula_sum            'Au4 Y3'
_chemical_formula_weight         1054.60
_chemical_name_systematic
;
Triyttrium tetragold
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.3664(15)
_cell_length_b                   13.3664(15)
_cell_length_c                   5.9640(9)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.891
_cell_measurement_theta_min      4.908
_cell_volume                     922.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
'DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3552
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.891
_diffrn_reflns_theta_min         4.908
_exptl_absorpt_coefficient_mu    122.825
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
[Blessing (1995) OR SADABS (Krause <i>et al.</i>,  2015)]
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    11.386
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.067
_refine_diff_density_min         -3.912
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                567
_reflns_number_total             722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3137sup1.cif
_cod_data_source_block           vsY3_0m
_cod_database_code               2311895
_shelx_hkl_checksum              20921
_shelx_res_checksum              11579