Heme Cleavage with Remarkable Ease: Paramagnetic Intermediates Formed by Aerobic Oxidation of a Meso-Amino-Substituted Iron Porphyrin
Heather Kalish; Hon Man Lee; Marilyn M. Olmstead; Lechosław Latos-Grażyński; Sankar Prasad Rath; Alan L. Balch; Journal of the American Chemical Society 125 (2003) 4674–4675; doi:10.1021/ja021253q

data_4113660
_publ_section_title
;
 Heme Cleavage with Remarkable Ease: Paramagnetic Intermediates Formed by
 Aerobic Oxidation of a Meso-Amino-Substituted Iron Porphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4674
_journal_page_last               4675
_journal_paper_doi               10.1021/ja021253q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C38 H49 Fe N5 O3'
_chemical_formula_weight         679.67
_chemical_name_common            'Fe(OEP-NH2)degradation product'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_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                105.949(2)
_cell_angle_beta                 94.927(3)
_cell_angle_gamma                108.663(4)
_cell_formula_units_Z            4
_cell_length_a                   13.2609(11)
_cell_length_b                   13.7486(10)
_cell_length_c                   22.1473(18)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.5
_cell_volume                     3610.7(5)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22060
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         22048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0812P)^2^+3.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                13860
_reflns_number_total             22048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja021253q.cif
_cod_data_source_block           hml04
_cod_database_code               4113660