Chloride-Promoted Formation of a Bimetallic Nanocluster Au80Ag30 and the Total Structure Determination.
Zeng, Jiu-Lian; Guan, Zong-Jie; Du, Yang; Nan, Zi-Ang; Lin, Yu-Mei; Wang, Quan-Ming; Journal of the American Chemical Society 138 (2016) 7848–7851; doi:10.1021/jacs.6b04471

data_4130553
_publ_section_title
;
 Chloride-Promoted Formation of a Bimetallic Nanocluster Au80Ag30 and the
 Total Structure Determination.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7848
_journal_page_last               7851
_journal_paper_doi               10.1021/jacs.6b04471
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C336 H210 Ag30 Au80 Cl15'
_chemical_formula_weight         23772.21
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   30.5957(7)
_cell_length_b                   30.5957(7)
_cell_length_c                   30.7966(8)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      55.2366
_cell_measurement_theta_min      3.2230
_cell_volume                     24966.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47850
_diffrn_reflns_theta_full        55.31
_diffrn_reflns_theta_max         55.31
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    53.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13893
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       1.00000
_exptl_crystal_F_000             20422
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.624
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+18.0530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2670
_reflns_number_gt                7366
_reflns_number_total             10507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04471_si_002.cif
_cod_data_source_block           zjl59c1
_cod_original_cell_volume        24966.2(11)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4130553
_platon_squeeze_void_probe_radius 1.20