Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
Emily C. Carson; Stephen J. Lippard; Journal of the American Chemical Society 126 (2004) 3412–3413; doi:10.1021/ja031806c

data_4112332
_publ_section_title
;
 Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to
 N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3412
_journal_page_last               3413
_journal_paper_doi               10.1021/ja031806c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C126 H116 Fe2 N2 O10 P2'
_chemical_formula_weight         1991.85
_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                108.520(2)
_cell_angle_beta                 101.298(2)
_cell_angle_gamma                113.080(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1023(15)
_cell_length_b                   16.1989(18)
_cell_length_c                   16.5295(18)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.20
_cell_volume                     2846.4(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25597
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         13003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                7839
_reflns_number_total             13003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031806csi20040129_032013.cif
_cod_data_source_block           '[Fe2(m-O2CArTol)2(O2CArTol)2(3-Ph2Ppy)2]'
_cod_original_cell_volume        2846.4(5)
_cod_database_code               4112332