C-H Oxidation by H2O2 and O2 Catalyzed by a Non-Heme Iron Complex with a Sterically Encumbered Tetradentate N-Donor Ligand
Qiao Zhang; John D. Gorden; Christian R. Goldsmith; Inorganic Chemistry 52 (2013) 13546–13554; doi:10.1021/ic402501k

data_4336942
_publ_section_title
;
 C-H Oxidation by H2O2 and O2 Catalyzed by a Non-Heme Iron Complex with a
 Sterically Encumbered Tetradentate N-Donor Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13546
_journal_page_last               13554
_journal_paper_doi               10.1021/ic402501k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_iupac          'C26 H38 F6 Fe N4 O6 S2'
_chemical_formula_sum            'C26 H38 F6 Fe N4 O6 S2'
_chemical_formula_weight         736.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.758(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   30.947(15)
_cell_length_b                   14.850(7)
_cell_length_c                   23.242(11)
_cell_measurement_temperature    296.(2)
_cell_volume                     10172(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116398
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             4584
_refine_diff_density_max         4.071
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         23306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1060P)^2^+30.9135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                12472
_reflns_number_total             23306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402501k_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        10172.(8)
_cod_database_code               4336942