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_7128531
_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            'C64 H47 B Co F30 N5 O1.5 V'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 105.567(6)
_cell_angle_gamma                90
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_cell_length_c                   29.911(13)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.64
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        24.292
_diffrn_reflns_theta_max         24.292
_diffrn_reflns_theta_min         1.086
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+194.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6359
_reflns_number_total             10018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           final_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        12429(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C64 H47 B Co F30 N5 O1.50 V'
_cod_database_code               7128531
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              53999