Cobalt-Catalyzed C(sp2)‒H Borylation with an Air-Stable, Readily Prepared Terpyridine Cobalt(II) Bis(acetate) Precatalyst
Léonard, Nadia G.; Bezdek, Máté J.; Chirik, Paul J.; Organometallics 36 (2017) 142–; doi:10.1021/acs.organomet.6b00630

data_4086756
_publ_section_title
;
 Cobalt-Catalyzed C(sp2)--H Borylation with an Air-Stable, Readily
 Prepared Terpyridine Cobalt(II) Bis(acetate) Precatalyst
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              142
_journal_paper_doi               10.1021/acs.organomet.6b00630
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C27 H31 Co N4 Si'
_chemical_formula_weight         498.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-09 # Formatted by publCIF
;
_cell_angle_alpha                107.693(2)
_cell_angle_beta                 90.109(2)
_cell_angle_gamma                98.800(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7823(4)
_cell_length_b                   12.9312(7)
_cell_length_c                   14.5972(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.83
_cell_measurement_theta_min      3.18
_cell_volume                     1381.19(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      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12069
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.828
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    5.431
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0325P)^2^+1.3662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4743
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00630_si_002.cif
_cod_data_source_block           nl8
_cod_depositor_comments
'Adding full bibliography for 4086756--4086757.cif.'
_cod_database_code               4086756
_shelxl_version_number           2014-3
_shelx_res_checksum              55385
_shelx_hkl_checksum              73954
_shelx_fab_checksum              78260