Transient Intermediates from Mn(salen) with Sterically Hindered Mesityl Groups: Interconversion between MnIV-Phenolate and MnIII-Phenoxyl Radicals as an Origin for Unique Reactivity
Takuya Kurahashi; Akihiro Kikuchi; Takehiko Tosha; Yoshitsugu Shiro; Teizo Kitagawa; Hiroshi Fujii; Inorganic Chemistry 47 (2008) 1674–1686; doi:10.1021/ic702061y

data_4304547
_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       ' +81-564-59-5578 '
_publ_section_title
;
Transient Intermediates from Mn(salen) with Sterically Hindered Mesityl
Groups: Interconversion between MnIV-Phenolate and MnIII-Phenoxyl Radicals
as an Origin for Unique Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1674
_journal_page_last               1686
_journal_paper_doi               10.1021/ic702061y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C70 H74 Cl Mn N2 O7'
_chemical_formula_weight         1147.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon May  7 12:43:00 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.535(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.841(5)
_cell_length_b                   24.684(7)
_cell_length_c                   16.551(5)
_cell_measurement_reflns_used    11773
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6836(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55748
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.93
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.283
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     730
_refine_ls_number_reflns         15578
_refine_ls_R_factor_gt           0.1326
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3414
_reflns_number_gt                7973
_reflns_number_total             15578
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic702061y-file003.cif
_cod_data_source_block           '_18MnP'
_cod_original_cell_volume        6835(3)
_cod_original_formula_sum        'C70 H74 Cl Mn N2 O7 '
_cod_database_code               4304547