Ligand Topology Effect on the Reactivity of a Mononuclear Nonheme Iron(IV)-Oxo Complex in Oxygenation Reactions
Seungwoo Hong; Yong-Min Lee; Kyung-Bin Cho; Karuppasamy Sundaravel; Jaeheung Cho; Myoung Jin Kim; Woonsup Shin; Wonwoo Nam; Journal of the American Chemical Society 133 (2011) 11876–11879; doi:10.1021/ja204008u

data_4106505
_publ_section_title
;
 Ligand Topology Effect on the Reactivity of a Mononuclear Nonheme
 Iron(IV)-Oxo Complex in Oxygenation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11876
_journal_page_last               11879
_journal_paper_doi               10.1021/ja204008u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C30 H34 Cl2 Fe N6 O8'
_chemical_formula_weight         733.38
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   14.869(3)
_cell_length_c                   13.469(3)
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_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.39
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_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_correction_type   none
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.265
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(17)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6110
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_refine_ls_R_factor_all          0.0799
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3678
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204008u_si_002.cif
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_cod_database_code               4106505