Oxygenation of Cobalt Porphyrinates: Coordination or Oxidation?
Jianfeng Li; Bruce C. Noll; Allen G. Oliver; Guillermo Ferraudi; A. Graham Lappin; W. Robert Scheidt; Inorganic Chemistry 49 (2010) 2398–2406; doi:10.1021/ic902309f

data_4315050
_publ_section_title
;
 Oxygenation of Cobalt Porphyrinates: Coordination or Oxidation?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2398
_journal_page_last               2406
_journal_paper_doi               10.1021/ic902309f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C72 H75 Co N12 O4, 2.65(C6 H6)'
_chemical_formula_sum            'C87.9 H90.9 Co N12 O4'
_chemical_formula_weight         1438.36
_chemical_name_common            'Co(TpivPP)(2-MeIm-)(2-MeHIm), 2.65C6H6'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 104.159(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4864(15)
_cell_length_b                   14.8242(9)
_cell_length_c                   21.1191(11)
_cell_measurement_reflns_used    9038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3600
_cell_measurement_theta_min      2.1979
_cell_volume                     7433.2(8)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99842
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3045
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         15206
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+25.3617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                11884
_reflns_number_total             15206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902309f_si_001_2.cif
_cod_data_source_block           jfli45_0ma
_cod_original_cell_volume        7433.2(7)
_cod_original_formula_sum        'C87.90 H90.90 Co N12 O4'
_cod_database_code               4315050