An icosahedral Au13 nanocluster with three adjacent chlorides on opposite poles catalyses hydroamination of phenylacetylene
Wu, Shen; Tsukuda, Tatsuya; Takano, Shinjiro; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP03444B

data_7251264
_publ_section_title
;
 An icosahedral Au13 nanocluster with three adjacent chlorides on opposite
 poles catalyses hydroamination of phenylacetylene
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP03444B
_journal_year                    2025
_chemical_formula_sum            'C126 H68 Au13 Br6 F72 P7'
_chemical_formula_weight         6206.61
_chemical_name_common            'Au13dppeF3Br6 PPh4 DCM-EtOH/Hex at room temp'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                82.0364(16)
_cell_angle_beta                 88.9806(16)
_cell_angle_gamma                67.5128(15)
_cell_formula_units_Z            2
_cell_length_a                   16.5165(12)
_cell_length_b                   18.4289(13)
_cell_length_c                   32.773(2)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.4182
_cell_measurement_theta_min      2.2711
_cell_volume                     9121.3(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            166133
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.897
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5628
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.022
_refine_diff_density_max         3.540
_refine_diff_density_min         -1.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1825
_refine_ls_number_reflns         33691
_refine_ls_number_restraints     9887
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+176.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26810
_reflns_number_total             33691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp03444b2.cif
_cod_data_source_block           20250829Au13dppeF_Br6
_cod_database_code               7251264
_shelx_res_checksum              86019
_shelx_fab_checksum              50501