Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II) Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate X
Dongwhan Lee; J. Du Bois; Doros Petasis; Michael P. Hendrich; Carsten Krebs; Boi Hanh Huynh; Stephen J. Lippard; Journal of the American Chemical Society 121 (1999) 9893–9894; doi:10.1021/ja9923686

data_4116570
_publ_section_title
;
 Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II)
 Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate
 X
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9893
_journal_page_last               9894
_journal_paper_doi               10.1021/ja9923686
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C109.5 H96 Cl6.6 Fe2 N2 O10'
_chemical_formula_weight         1945.55
_chemical_name_common
'[Fe2(m-OH)2(m-O2CArTol)2(O2CArTol)2(4-tBuC5H4N2)]'
_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                91.9500(10)
_cell_angle_beta                 93.9610(10)
_cell_angle_gamma                110.9620(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7583(8)
_cell_length_b                   14.9097(8)
_cell_length_c                   24.8019(14)
_cell_measurement_temperature    188(2)
_cell_volume                     5074.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32216
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.792219
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            greenish_yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         22510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.412
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+2.5022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                14050
_reflns_number_total             22510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9923686_2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C109.50 H96 Cl6.60 Fe2 N2 O10'
_cod_database_code               4116570