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_4315051
_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 O4,1.175(C6 H6)'
_chemical_formula_sum            'C79.05 H82.05 Co N12 O4'
_chemical_formula_weight         1323.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.239(2)
_cell_angle_beta                 101.426(2)
_cell_angle_gamma                102.8660(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6800(5)
_cell_length_b                   21.1364(7)
_cell_length_c                   26.2946(9)
_cell_measurement_reflns_used    80575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8361
_cell_measurement_theta_min      0.982949
_cell_volume                     7191.9(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Brucker d8 ApexII CCD diffractometer'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127111
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2797
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1929
_refine_ls_number_reflns         30648
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+12.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2597
_reflns_number_gt                20609
_reflns_number_total             30648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902309f_si_001_3.cif
_cod_data_source_block           jfli38_0m
_cod_database_code               4315051