Mechanism of Catalytic Aziridination with Manganese Corrole: The Often Postulated High-Valent Mn(V) Imido Is Not the Group Transfer Reagent
Michael J. Zdilla; Mahdi M. Abu-Omar; Journal of the American Chemical Society 128 (2006) 16971–16979; doi:10.1021/ja0665489

data_4111294
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Mechanism of Catalytic Aziridination with Manganese Corrole: The Often
 Postulated High-Valent Mn(V) Imido Is Not the Group Transfer Reagent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16971
_journal_page_last               16979
_journal_paper_doi               10.1021/ja0665489
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source
'Synthesis, Abu-Omar Group, Purdue University'
_chemical_formula_moiety         'C44 H15 Cr1 F15 N5 O2 S1'
_chemical_formula_structural
'(Mn +5) (C37 H8 F15 N4 -3) (C7 H7 N S O2 -2)'
_chemical_formula_sum            'C44 H15 Cr F15 N5 O2 S'
_chemical_formula_weight         1014.68
_chemical_name_systematic
' Manganese(III) 5,10,15-tris(pentafluorophenyl)corrole tosyl imide'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             28-11-05
_audit_creation_method           SHELXL_and_local_programs
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1214(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2455(3)
_cell_length_b                   27.8795(7)
_cell_length_c                   13.7974(4)
_cell_measurement_reflns_used    27140
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4314.6(2)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    direct_methods_(SIR2004,_Burla_et_al.,_2005)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27140
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       needle
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         2.10
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0753P)^2^+16.9965P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.189
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                5590
_reflns_number_total             6737
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja0665489si20061022_083628.cif
_cod_data_source_block           MZ80
_cod_original_formula_sum        'C44 H15 Cr1 F15 N5 O2 S1'
_cod_database_code               4111294