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_2311896
_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          'Y14 Au51'
_chemical_formula_sum            'Au51 Y14'
_chemical_formula_weight         11290.03
_chemical_name_systematic
;
Tetradecayttrium henpentacontagold
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.5433(17)
_cell_length_b                   12.5433(17)
_cell_length_c                   9.1389(14)
_cell_measurement_reflns_used    12877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.983
_cell_measurement_theta_min      2.229
_cell_volume                     1245.2(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0536
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    165.568
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.01
_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    15.056
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             4575
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.261
_refine_diff_density_min         -2.500
_refine_ls_extinction_coef       0.000329(14)
_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   1.128
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0098P)^2^+45.9960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                994
_reflns_number_total             1075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3137sup1.cif
_cod_data_source_block           vsYAu_0m
_cod_original_cell_volume        1245.2(4)
_cod_database_code               2311896
_shelx_hkl_checksum              66223
_shelx_res_checksum              84145