Facile proton-coupled electron transfer enabled by coordination-induced E-H bond weakening to boron.
Wong, Anthony; Chakraborty, Arunavo; Bawari, Deependra; Wu, Guang; Dobrovetsky, Roman; Ménard, Gabriel; Chemical communications (Cambridge, England) 57 (2021) 6903–6906; doi:10.1039/d1cc02832d

data_7128529
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C62 H43 B Br Co F24 N6 V'
_chemical_formula_weight         1528.61
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.157(4)
_cell_angle_beta                 97.110(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.32
_cell_volume                     2971.6(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
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_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_max         24.861
_diffrn_reflns_theta_min         1.070
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.841
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10251
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_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0742
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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^)+(0.0418P)^2^+18.4542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8133
_reflns_number_total             10251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           final_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_database_code               7128529
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26428