Efficient C-H Bond Activations <i>via</i> O<sub>2</sub> Cleavage by a Dianionic Cobalt(II) Complex.
Nguyen, Andy I.; Hadt, Ryan G.; Solomon, Edward I.; Tilley, T. Don; Chemical science 5 (2014) 2874–2878; doi:10.1039/C4SC00108G

data_1553078
_publ_section_title
;
 Efficient C-H Bond Activations <i>via</i> O<sub>2</sub> Cleavage by a
 Dianionic Cobalt(II) Complex.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2874
_journal_page_last               2878
_journal_paper_doi               10.1039/C4SC00108G
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C54 H92 Br2 Co N5 O5'
_chemical_formula_weight         1110.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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                 97.0370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7544(7)
_cell_length_b                   28.8912(18)
_cell_length_c                   18.3199(11)
_cell_measurement_temperature    100(2)
_cell_volume                     5649.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.3323
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10271
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0688P)^2^+12.6817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                6658
_reflns_number_total             10271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00108g2.cif
_cod_data_source_block           shelxl
_cod_database_code               1553078