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_4518940
_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         'C41 H48 Au F2 N O2 P , F6 Sb , C1 H2 Cl2'
_chemical_formula_sum            'C42 H50 Au Cl2 F8 N O2 P Sb'
_chemical_formula_weight         1173.41
_chemical_name_systematic        'Au Carboxylate - SbF6'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_length_a                   11.0822(8)
_cell_length_b                   11.3847(9)
_cell_length_c                   18.7298(13)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    138(2)
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_cell_volume                     2178.0(3)
_computing_cell_refinement       'SAINT Bruker'
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_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker, Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         2.359
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
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_exptl_transmission_factor_min   0.5966
_refine_diff_density_max         1.189
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+2.9364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9360
_reflns_number_total             10804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01631_si_006.cif
_cod_data_source_block           20127a_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_database_code               4518940
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              76150
_shelx_hkl_checksum              9321