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_1562227
_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         'C30 H43 Au Cl N P, F6 Sb, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C30.5 H44 Au Cl2 F6 N P Sb'
_chemical_formula_weight         959.25
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.093(3)
_cell_angle_beta                 77.477(3)
_cell_angle_gamma                65.482(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3795(8)
_cell_length_b                   11.7433(10)
_cell_length_c                   16.0874(13)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.87
_cell_volume                     1734.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50848
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.870
_diffrn_source                   'incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    5.258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0543P)^2^+19.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5705
_reflns_number_total             7049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01483h2.cif
_cod_data_source_block           JRV628
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C30.50 H44 Au Cl2 F6 N P Sb'
_cod_database_code               1562227
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.678
_shelx_res_checksum              72984
_shelx_hkl_checksum              69252