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_7128532
_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            'C66 H57 B Co F25 N5 O S V'
_chemical_formula_weight         1563.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 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                 94.917(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.094(5)
_cell_length_b                   11.888(2)
_cell_length_c                   40.475(8)
_cell_measurement_reflns_used    4821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.29
_cell_volume                     12989(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            79332
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.168
_diffrn_reflns_theta_max         24.168
_diffrn_reflns_theta_min         0.871
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       plate
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         20698
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1545
_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^)+(0.0001P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2872
_refine_ls_wR_factor_ref         0.3167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11271
_reflns_number_total             20698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           aw011821_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7128532
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              84365