Cobalt-Catalyzed Benzylic Borylation: Enabling Polyborylation and Functionalization of Remote, Unactivated C(sp(3))-H Bonds.
Palmer, W. Neil; Obligacion, Jennifer V.; Pappas, Iraklis; Chirik, Paul J.; Journal of the American Chemical Society 138 (2016) 766–769; doi:10.1021/jacs.5b12249

data_4129969
_publ_section_title
;
 Cobalt-Catalyzed Benzylic Borylation: Enabling Polyborylation and
 Functionalization of Remote, Unactivated C(sp(3))-H Bonds.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              766
_journal_page_last               769
_journal_paper_doi               10.1021/jacs.5b12249
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C24 H50 Co N2 Si2'
_chemical_formula_weight         481.77
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 92.925(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3461(7)
_cell_length_b                   13.3612(8)
_cell_length_c                   17.5563(11)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.24
_cell_measurement_theta_min      2.78
_cell_volume                     2892.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            193152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.366
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       Block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         18301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.4120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13814
_reflns_number_total             18301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12249_si_002.cif
_cod_data_source_block           wnp26
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H50 Co N2 Si2 '
_cod_database_code               4129969
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2014-3
_shelx_res_checksum              75276
_shelx_hkl_checksum              8797