End-On and Side-On Peroxo Derivatives of Non-Heme Iron Complexes with Pentadentate Ligands: Models for Putative Intermediates in Biological Iron/Dioxygen Chemistry
Gerard Roelfes; Vladislav Vrajmasu; Kui Chen; Raymond Y. N. Ho; Jan-Uwe Rohde; Charon Zondervan; Rene M. la Crois; Ebe P. Schudde; Martin Lutz; Anthony L. Spek; Ronald Hage; Ben L. Feringa; Eckard Münck; Lawrence Que Jr.; Inorganic Chemistry 42 (2003) 2639–2653; doi:10.1021/ic034065p

data_4313518
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Dep. Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@chem.uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 End-On and Side-On Peroxo Derivatives of Non-Heme Iron Complexes with
 Pentadentate Ligands: Models for Putative Intermediates in Biological
 Iron/Dioxygen Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2639
_journal_page_last               2653
_journal_paper_doi               10.1021/ic034065p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C21 H30 Fe N6, 2(Cl O4)'
_chemical_formula_sum            'C21 H30 Cl2 Fe N6 O8'
_chemical_formula_weight         621.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.450(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8890(10)
_cell_length_b                   16.876(3)
_cell_length_c                   20.467(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.99
_cell_measurement_theta_min      11.45
_cell_volume                     2660.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4T'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+8.3977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                3110
_reflns_number_total             4689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic034065psi20030121_060937.cif
_cod_data_source_block           s1957a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4313518