Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire Catalyst Design.
Obligacion, Jennifer V.; Semproni, Scott P.; Pappas, Iraklis; Chirik, Paul J.; Journal of the American Chemical Society 138 (2016) 10645–10653; doi:10.1021/jacs.6b06144

data_4130725
_publ_section_title
;
 Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire
 Catalyst Design.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10645
_journal_page_last               10653
_journal_paper_doi               10.1021/jacs.6b06144
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C33 H63 B Cl Ir N2 O3 P2'
_chemical_formula_weight         836.25
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                73.3880(10)
_cell_angle_beta                 82.6440(10)
_cell_angle_gamma                85.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6915(5)
_cell_length_b                   12.0608(4)
_cell_length_c                   13.9689(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.46
_cell_volume                     1870.67(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.443
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+4.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8201
_reflns_number_total             8618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06144_si_002.cif
_cod_data_source_block           jvo12
_cod_database_code               4130725
_shelxl_version_number           2014-3
_shelx_res_checksum              53898
_shelx_hkl_checksum              36712