Oxidative Group Transfer to Co(I) Affords a Terminal Co(III) Imido Complex
David M. Jenkins; Theodore A. Betley; Jonas C. Peters; Journal of the American Chemical Society 124 (2002) 11238–11239; doi:10.1021/ja026852b

data_4115165
_publ_section_title
;
 Oxidative Group Transfer to Co(I) Affords a Terminal Co(III) Imido
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11238
_journal_page_last               11239
_journal_paper_doi               10.1021/ja026852b
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C55 H51 B Co N P3'
_chemical_formula_weight         888.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.2060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1174(11)
_cell_length_b                   14.3252(11)
_cell_length_c                   22.3306(18)
_cell_measurement_temperature    96(2)
_cell_volume                     4489.6(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90790
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            wine
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          2.332
_refine_ls_shift/su_mean         0.138
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                7706
_reflns_number_total             10748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026852b_s3_1.cif
_cod_data_source_block           dmj05
_cod_database_code               4115165