Formation of a Cobalt(III) Imido from a Cobalt(II) Amido Complex. Evidence for Proton-Coupled Electron Transfer
Ryan E. Cowley; Ranko P. Bontchev; John Sorrell; Orcino Sarracino; Yanhua Feng; Haobin Wang; Jeremy M. Smith; Journal of the American Chemical Society 129 (2007) 2424–2425; doi:10.1021/ja066899n

data_4109134
_publ_section_title
;
 Formation of a Cobalt(III) Imido from a Cobalt(II) Amido Complex.
 Evidence for Proton-Coupled Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2424
_journal_page_last               2425
_journal_paper_doi               10.1021/ja066899n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C31 H47 B Co N7'
_chemical_formula_weight         587.54
_chemical_name_systematic
;
 tert-Butylamidophenyltris-(1-tert-butyl-imidazol-2-ylidene)boratocobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            17
_cell_length_a                   15.777(3)
_cell_length_b                   11.349(2)
_cell_length_c                   30.139(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5208.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32313
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.523
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       prism
_exptl_crystal_F_000             1889
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                10407
_reflns_number_total             12109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066899nsi20060925_031241.cif
_cod_data_source_block           js80023
_cod_original_formula_sum        'C31 H47 B1 Co1 N7'
_cod_database_code               4109134