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_4114688
_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            'C63 H77 Cl2 F6 Fe2 N6 O11 S2'
_chemical_formula_weight         1455.03
_chemical_name_common
'[(Me3TACN)2Fe2(mO)(mO2CArTol)2](OTf)2 CH2Cl2'
_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                101.747(4)
_cell_angle_beta                 96.001(3)
_cell_angle_gamma                99.667(3)
_cell_formula_units_Z            2
_cell_length_a                   13.336(2)
_cell_length_b                   14.489(2)
_cell_length_c                   18.441(3)
_cell_measurement_reflns_used    744
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.49
_cell_measurement_theta_min      2.34
_cell_volume                     3403.4(9)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.2289
_diffrn_reflns_av_sigmaI/netI    0.5622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31425
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.3696
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2984
_reflns_number_gt                3237
_reflns_number_total             15606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017890i_s2_2.cif
_cod_data_source_block           final_2
_cod_database_code               4114688