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_7251265
_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            'C128.5 H73 Au13 Cl5 F72 I6 P7'
_chemical_formula_weight         6700.87
_chemical_name_common            'Au13dppeF3I6 PPh4 DCM-EtOH/Hex rt'
_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                82.1696(16)
_cell_angle_beta                 87.1604(16)
_cell_angle_gamma                78.7233(16)
_cell_formula_units_Z            4
_cell_length_a                   19.2272(16)
_cell_length_b                   31.163(3)
_cell_length_c                   32.096(3)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.3853
_cell_measurement_theta_min      2.3431
_cell_volume                     18679(3)
_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    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0608
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            284592
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.20
_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    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12108
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.031
_refine_diff_density_max         3.003
_refine_diff_density_min         -2.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3709
_refine_ls_number_reflns         68754
_refine_ls_number_restraints     35897
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+1039.0522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                50237
_reflns_number_total             68754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp03444b2.cif
_cod_data_source_block           20250830Au13dppeFI6_PPh4
_cod_original_cell_volume        18679.(3)
_cod_original_formula_sum        'C128.50 H73 Au13 Cl5 F72 I6 P7'
_cod_database_code               7251265
_shelx_res_checksum              76220
_shelx_fab_checksum              87242