Dioxygen Activation by a Low-Valent Cobalt Complex Employing a Flexible Tripodal N-Heterocyclic Carbene Ligand
Xile Hu; Ingrid Castro-Rodriguez; Karsten Meyer; Journal of the American Chemical Society 126 (2004) 13464–13473; doi:10.1021/ja046048k

data_4113047
_publ_section_title
;
 Dioxygen Activation by a Low-Valent Cobalt Complex Employing a Flexible
 Tripodal N-Heterocyclic Carbene Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13464
_journal_page_last               13473
_journal_paper_doi               10.1021/ja046048k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C91 H91 B2 Co N9'
_chemical_formula_weight         1391.28
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
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_cell_length_b                   11.5916(9)
_cell_length_c                   27.394(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0583
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
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_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
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_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+4.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                7372
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046048ksi20040806_052557.cif
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