Unique Ligand-Radical Character of an Activated Cobalt Salen Catalyst That Is Generated by Aerobic Oxidation of a Cobalt(II) Salen Complex
Takuya Kurahashi; Hiroshi Fujii; Inorganic Chemistry 52 (2013) 3908–3919; doi:10.1021/ic302677f

data_4334332
_publ_contact_author_address     'Myodaiji, Okazaki, Aichi 444-8787, Japan'
_publ_contact_author_email       hiro@ims.ac.jp
_publ_contact_author_fax         +81-564-59-5600
_publ_contact_author_name        'Hiroshi Fujii'
_publ_contact_author_phone       +81-564-59-5579
_publ_section_title
;
 Unique Ligand-Radical Character of an Activated Cobalt Salen Catalyst
 That Is Generated by Aerobic Oxidation of a Cobalt(II) Salen Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3908
_journal_page_last               3919
_journal_paper_doi               10.1021/ic302677f
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C31 H40 Co F3 N2 O7 S'
_chemical_formula_sum            'C31 H40 Co F3 N2 O7 S'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-01-12
_audit_creation_method           'by CrystalStructure 4.0'
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_cell_angle_beta                 97.362(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_length_b                   11.684(5)
_cell_length_c                   24.933(10)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3185(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
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_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0603
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4133 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0796P)^2^+3.6784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1918
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