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_7128528
_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_moiety         'C36 H14 B F25 K N6 V'
_chemical_formula_sum            'C36 H14 B F25 K N6 V'
_chemical_formula_weight         1106.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   36.734(14)
_cell_length_b                   36.734(14)
_cell_length_c                   27.197(10)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.26
_cell_volume                     31783(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1897
_diffrn_reflns_av_unetI/netI     0.3603
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19451
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.167
_diffrn_reflns_theta_max         24.167
_diffrn_reflns_theta_min         0.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3077
_reflns_number_total             11157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           aw011121_0m_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        31782(27)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7128528
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C22)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6C,H6D), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6050
_shelx_fab_checksum              96969
_olex2_submission_special_instructions 'No special instructions were received'