Facile Ring Opening of Iron(III) and Iron(II) Complexes of meso-Amino-octaethylporphyrin by Dioxygen
Sankar Prasad Rath; Heather Kalish; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 126 (2004) 646–654; doi:10.1021/ja0384431

data_4112135
_publ_section_title
;
 Facile Ring Opening of Iron(III) and Iron(II) Complexes of
 meso-Amino-octaethylporphyrin by Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              646
_journal_page_last               654
_journal_paper_doi               10.1021/ja0384431
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C39.5 H51.5 Cl2.5 Fe N5'
_chemical_formula_weight         740.83
_chemical_name_common
'Fe(OEP-NH2)(Cl). 0.5CHCl3 0.5Methylcyclopentane'
_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                90.151(4)
_cell_angle_beta                 96.881(4)
_cell_angle_gamma                97.954(4)
_cell_formula_units_Z            2
_cell_length_a                   10.638(2)
_cell_length_b                   12.246(2)
_cell_length_c                   14.855(3)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.7
_cell_volume                     1902.4(6)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (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      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22743
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                6183
_reflns_number_total             10030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0384431si20030910_121647.cif
_cod_data_source_block           sr16a
_cod_original_cell_volume        1902.3(6)
_cod_original_formula_sum        'C39.50 H51.50 Cl2.50 Fe N5'
_cod_database_code               4112135