Iron(III) Complex of a Crown Ether-Porphyrin Conjugate and Reversible Binding of Superoxide to Its Iron(II) Form
Katharina Dürr; Brendan P. Macpherson; Ralf Warratz; Frank Hampel; Felix Tuczek; Matthias Helmreich; Norbert Jux; Ivana Ivanović-Burmazović; Journal of the American Chemical Society 129 (2007) 4217–4228; doi:10.1021/ja064984p

data_4109280
_publ_section_title
;
 Iron(III) Complex of a Crown Ether-Porphyrin Conjugate and Reversible
 Binding of Superoxide to Its Iron(II) Form
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4217
_journal_page_last               4228
_journal_paper_doi               10.1021/ja064984p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C82 H102 Cl5 Fe2 N5 O7'
_chemical_formula_weight         1558.64
_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                91.1490(10)
_cell_angle_beta                 91.8000(10)
_cell_angle_gamma                98.3400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.99240(10)
_cell_length_b                   13.5197(2)
_cell_length_c                   25.1994(4)
_cell_measurement_reflns_used    17871
_cell_measurement_temperature    173(2)
_cell_volume                     4039.22(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35428
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         18536
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.402
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1347P)^2^+3.0997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                12737
_reflns_number_total             18536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064984psi20060713_085427.cif
_cod_data_source_block           kd01
_cod_database_code               4109280