Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon- and Oxygen-Centered Radicals
Salma Kiani; Amy Tapper; Richard J. Staples; Pericles Stavropoulos; Journal of the American Chemical Society 122 (2000) 7503–7517; doi:10.1021/ja000063h

data_4116110
_publ_section_title
;
 Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron
 Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon-
 and Oxygen-Centered Radicals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7503
_journal_page_last               7517
_journal_paper_doi               10.1021/ja000063h
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C21 H19 Cl Fe N4 O2'
_chemical_formula_weight         450.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.505(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0244(6)
_cell_length_b                   13.3106(9)
_cell_length_c                   17.907(1)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.81
_cell_volume                     2100.0(2)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13157
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.977935
_exptl_absorpt_correction_T_min  0.842162
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3258
_reflns_number_total             5080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000063h_1.cif
_cod_data_source_block           Compound_3
_cod_database_code               4116110