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_4105121
_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         'Fe2N6O9C40H38 (ClO4)2 (H2O)3 (CH3OH)'
_chemical_formula_sum            'C41 H44 Cl2 Fe2 N6 O21'
_chemical_formula_weight         1139.42
_chemical_name_common            '[Fe2(O)(H2O)2BPG2DEV](ClO4)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.310(7)
_cell_length_b                   22.077(4)
_cell_length_c                   13.469(3)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.20
_cell_volume                     11030(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66835
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     1387
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+20.0206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                5547
_reflns_number_total             8949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906137y_si_002.cif
_cod_data_source_block           db
_cod_database_code               4105121