Catalytic Oxidation by a Carboxylate-Bridged Non-Heme Diiron Complex
Edit Y. Tshuva; Dongwhan Lee; Weiming Bu; Stephen J. Lippard; Journal of the American Chemical Society 124 (2002) 2416–2417; doi:10.1021/ja017890i

data_4114687
_publ_section_title
;
 Catalytic Oxidation by a Carboxylate-Bridged Non-Heme Diiron Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2416
_journal_page_last               2417
_journal_paper_doi               10.1021/ja017890i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C67 H84 Cl2 F6 Fe2 N8 O10 S2'
_chemical_formula_weight         1522.14
_chemical_name_common            '[(Me3TACN)2Fe2(m-O2CArTol)2(MeCN)2](OTf)2'
_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                85.3430(10)
_cell_angle_beta                 82.5590(10)
_cell_angle_gamma                65.5390(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7111(5)
_cell_length_b                   16.1389(5)
_cell_length_c                   18.5093(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3695.0(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.1601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23337
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.826514
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         16303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.411
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                7508
_reflns_number_total             16303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017890i_s2_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3695.03(19)
_cod_database_code               4114687