Oxidative additions of alkynyl/vinyl iodides to gold and gold-catalyzed vinylation reactions triggered by the MeDalphos Ligand
Rodriguez, Jessica; Tabey, Alexis; Ladeira, Sonia; Bourissou, Didier; Chemical Science  (2021) –; doi:10.1039/D1SC01483H

data_1562226
_publ_section_title
;
 Oxidative additions of alkynyl/vinyl iodides to gold and gold-catalyzed
 vinylation reactions triggered by the MeDalphos Ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01483H
_journal_year                    2021
_chemical_formula_moiety         'C36 H55 Au Cl N P, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C37 H57 Au Cl3 F6 N P Sb'
_chemical_formula_weight         1085.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.592(8)
_cell_angle_beta                 86.479(7)
_cell_angle_gamma                65.966(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1636(12)
_cell_length_b                   11.2723(15)
_cell_length_c                   20.036(5)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.63
_cell_volume                     2061.8(6)
_computing_cell_refinement       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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80664
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.624
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.646
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.6340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0
_reflns_number_gt                12915
_reflns_number_total             15578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01483h2.cif
_cod_data_source_block           JRV515
_cod_database_code               1562226
_shelx_res_checksum              17970
_shelx_hkl_checksum              44614