Bis(imino)pyridine Cobalt-Catalyzed Alkene Isomerization-Hydroboration: A Strategy for Remote Hydrofunctionalization with Terminal Selectivity
Jennifer V. Obligacion; Paul J. Chirik; Journal of the American Chemical Society 135 (2013) 19107–19110; doi:10.1021/ja4108148

data_4121387
_publ_section_title
;
 Bis(imino)pyridine Cobalt-Catalyzed Alkene Isomerization-Hydroboration: A
 Strategy for Remote Hydrofunctionalization with Terminal Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19107
_journal_page_last               19110
_journal_paper_doi               10.1021/ja4108148
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C30 H0 Co N4'
_chemical_formula_weight         475.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.36
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.815(4)
_cell_length_b                   16.290(2)
_cell_length_c                   18.800(3)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      4.01
_cell_volume                     5748.0(15)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.663
_diffrn_measured_fraction_theta_max 0.663
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14107
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.617
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.641
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.641
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.427
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+1.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3753
_reflns_number_total             4569
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja4108148_si_001.cif
_cod_data_source_block           jvo1
_cod_original_cell_volume        5747.8(15)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121387