Positive shift in corrole redox potentials leveraged by modest β-CF<sub>3</sub>-substitution helps achieve efficient photocatalytic C-H bond functionalization by group 13 complexes.
Zhan, Xuan; Yadav, Pinky; Diskin-Posner, Yael; Fridman, Natalia; Sundararajan, Mahesh; Ullah, Zakir; Chen, Qiu-Cheng; Shimon, Linda J. W.; Mahammed, Atif; Churchill, David G.; Baik, Mu-Hyun; Gross, Zeev; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12279–12286; doi:10.1039/c9dt02150g

data_7700588
_publ_section_title
;
 Positive shift in corrole redox potentials leveraged by modest
 \b-CF<sub>3</sub>-substitution helps achieve efficient photocatalytic C-H
 bond functionalization by group 13 complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12279
_journal_page_last               12286
_journal_paper_doi               10.1039/c9dt02150g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C40 H7 F24 Ga N4 O, 2(C5 H5 N)'
_chemical_formula_sum            'C50 H17 F24 Ga N6 O'
_chemical_formula_weight         1243.42
_chemical_name_common            'Gross177b (Chosen)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.163(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.523(2)
_cell_length_c                   25.895(7)
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.053
_cell_measurement_theta_min      1.603
_cell_volume                     4695(2)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.2247
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         25.053
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_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
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_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -0.932
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.894
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_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^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5775
_reflns_number_total             7951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02150g2.cif
_cod_data_source_block           Gross177b
_cod_depositor_comments
'Adding full bibliography for 7700587--7700588.cif.'
_cod_database_code               7700588
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              779