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_4109135
_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            'C21.67 H32 B0.67 Co0.67 N4.67 O0.33'
_chemical_formula_weight         409.69
_chemical_name_systematic
;
tert-Butylimidophenyltris-(1-tert-butyl-imidazol-2-ylidene)boratocobalt(iii)

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   9.6389(3)
_cell_length_b                   20.8449(7)
_cell_length_c                   17.1780(6)
_cell_measurement_reflns_used    8226
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      1.55
_cell_volume                     3398.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex2 CCD'
_diffrn_measurement_method       'omega / phi scan'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42722
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0130(17)
_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   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+4.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3772
_reflns_number_total             4150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066899nsi20070131_112252.cif
_cod_data_source_block           js062
_cod_database_code               4109135