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_4116116
_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            'C26 H22 Fe2 N4 O10'
_chemical_formula_weight         662.18
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   17.9040(6)
_cell_length_b                   24.040(1)
_cell_length_c                   24.955(1)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      0.00
_cell_volume                     10740.9(7)
_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, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.0682
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <1
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
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_exptl_crystal_description       Hexaganol
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_exptl_crystal_size_mid          0.05
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2831
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_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0522
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_cod_original_cell_volume        10740.9(9)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4116116