Au(I)/Au(III) Catalytic Allylation Involving π-Allyl Au(III) Complexes
Rodriguez, Jessica; Vesseur, David; Tabey, Alexis; Mallet-Ladeira, Sonia; Miqueu, Karinne; Bourissou, Didier; ACS Catalysis 12 (2022) 993–1003; doi:10.1021/acscatal.1c04580

data_4519300
_publ_section_title
;
 Au(I)/Au(III) Catalytic Allylation Involving \p-Allyl Au(III) Complexes
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              993
_journal_page_last               1003
_journal_paper_doi               10.1021/acscatal.1c04580
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C24 H21 N'
_chemical_formula_sum            'C24 H21 N'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6440(14)
_cell_length_b                   7.0908(4)
_cell_length_c                   20.5784(13)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      2.55
_cell_volume                     3594.9(4)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            146346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.702
_diffrn_reflns_theta_min         2.548
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+1.7046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0
_reflns_number_gt                6468
_reflns_number_total             8325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c04580_si_002.cif
_cod_data_source_block           DV273
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4519300
_shelx_res_checksum              10282
_shelx_hkl_checksum              98882