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_4518942
_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         'C28 H19 Au F2 I P'
_chemical_formula_sum            'C28 H19 Au F2 I P'
_chemical_formula_weight         748.27
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_space_group_crystal_system      monoclinic
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_cell_angle_gamma                90
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_cell_length_c                   17.194(6)
_cell_measurement_reflns_used    2785
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.70
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_computing_molecular_graphics    'SHELXLE-(REV. 825)(Buebschle, C. B., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_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
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_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            139069
_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         28.289
_diffrn_reflns_theta_min         2.171
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    7.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.030
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_refine_diff_density_max         1.352
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0167P)^2^+6.9883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8914
_reflns_number_total             12017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01631_si_003.cif
_cod_data_source_block           21059z
_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_cell_volume        4852(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518942
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              97458
_shelx_hkl_checksum              58381