Mechanistic Investigation into the Gold-Catalyzed Decarboxylative Cross-Coupling of Iodoarenes
Daley, Ryan A.; Morrenzin, Aaron S.; Neufeldt, Sharon R.; Topczewski, Joseph J.; ACS Catalysis  (2021) 9578–9587; doi:10.1021/acscatal.1c01631

data_4518939
_publ_section_title
;
 Mechanistic Investigation into the Gold-Catalyzed Decarboxylative
 Cross-Coupling of Iodoarenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9578
_journal_page_last               9587
_journal_paper_doi               10.1021/acscatal.1c01631
_journal_year                    2021
_chemical_formula_moiety         'C65 H93 Au2 F2 O2 P2, C6 H6, Sb F6'
_chemical_formula_sum            'C71 H99 Au2 F8 O2 P2 Sb'
_chemical_formula_weight         1714.12
_chemical_name_common            'Carboxylate Dimer'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8193(9)
_cell_length_b                   16.1233(9)
_cell_length_c                   28.3586(15)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.54
_cell_volume                     7032.7(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3 Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXLE-(Rev. 825)(Huebschle, C. B., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            144739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.086
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   0.2602
_exptl_transmission_factor_min   0.2177
_refine_diff_density_max         3.362
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         14447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+28.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10360
_reflns_number_total             14447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01631_si_007.cif
_cod_data_source_block           21048z_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518939
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              31515
_shelx_hkl_checksum              4923