Electronic Structure and Biologically Relevant Reactivity of Low-Spin {FeNO}8 Porphyrin Model Complexes: New Insight from a Bis-Picket Fence Porphyrin
Lauren E. Goodrich; Saikat Roy; E. Ercan Alp; Jiyong Zhao; Michael Y. Hu; Nicolai Lehnert; Inorganic Chemistry 52 (2013) 7766–7780; doi:10.1021/ic400977h

data_4335399
_publ_section_title
;
 Electronic Structure and Biologically Relevant Reactivity of Low-Spin
 {FeNO}8 Porphyrin Model Complexes: New Insight from a Bis-Picket Fence
 Porphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7766
_journal_page_last               7780
_journal_paper_doi               10.1021/ic400977h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(C108 H92 Fe N5 O9), 0.5(C4 H8 O)'
_chemical_formula_sum            'C110 H96 Fe N5 O9.5'
_chemical_formula_weight         1695.77
_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                80.356(6)
_cell_angle_beta                 86.579(6)
_cell_angle_gamma                84.793(6)
_cell_formula_units_Z            4
_cell_length_a                   12.8567(3)
_cell_length_b                   23.8554(6)
_cell_length_c                   29.412(2)
_cell_measurement_reflns_used    59648
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      60.00
_cell_measurement_theta_min      6.60
_cell_volume                     8847.4(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            132471
_diffrn_reflns_theta_full        60.02
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         6.60
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       prism
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2247
_refine_ls_number_reflns         25968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2582
_reflns_number_gt                13924
_reflns_number_total             25968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400977h_si_002.cif
_cod_data_source_block           temp
_cod_original_formula_sum        'C110 H96 Fe N5 O9.50'
_cod_database_code               4335399