Modeling the Syn Disposition of Nitrogen Donors in Non-Heme Diiron Enzymes. Synthesis, Characterization, and Hydrogen Peroxide Reactivity of Diiron(III) Complexes with the Syn N-Donor Ligand H2BPG2DEV
Simone Friedle; Jeremy J. Kodanko; Anna J. Morys; Takahiro Hayashi; Pierre Moënne-Loccoz; Stephen J. Lippard; Journal of the American Chemical Society 131 (2009) 14508–14520; doi:10.1021/ja906137y

data_4105122
_publ_contact_author             Stephen_J_Lippard
_publ_contact_author_email       lippard@mit.edu
_publ_section_title
;
 Modeling the Syn Disposition of Nitrogen Donors in Non-Heme Diiron
 Enzymes. Synthesis, Characterization, and Hydrogen Peroxide Reactivity of
 Diiron(III) Complexes with the Syn N-Donor Ligand H2BPG2DEV
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14508
_journal_page_last               14520
_journal_paper_doi               10.1021/ja906137y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
Fe2N6O11C53H52(ClO4)(H2O)0.25(CH3OH)1.7(CH2CL2)0.8
_chemical_formula_sum            'C55.5 H59.44 Cl2.56 Fe2 N6 O16.97'
_chemical_formula_weight         1284.40
_chemical_name_common            '[Fe2(O)(O2CAriPrO)BPG2DEV](ClO4)'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.486(11)
_cell_length_b                   17.521(6)
_cell_length_c                   38.950(13)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.62
_cell_volume                     22852(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            308521
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             10651
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1545
_refine_ls_number_reflns         20167
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+67.9853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                14611
_reflns_number_total             20167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906137y_si_003.cif
_cod_data_source_block           sf126
_cod_original_formula_sum        'C55.50 H59.44 Cl2.56 Fe2 N6 O16.97'
_cod_database_code               4105122