Aerobic Catechol Oxidation Catalyzed by a Bis(μ-oxo)dimanganese(III,III) Complex via a Manganese(II)-Semiquinonate Complex
Yutaka Hitomi; Akira Ando; Hajime Matsui; Tomoyuki Ito; Tsunehiro Tanaka; Seiji Ogo; Takuzo Funabiki; Inorganic Chemistry 44 (2005) 3473–3478; doi:10.1021/ic050109d

data_1100738
_publ_contact_author_email       hitomi@moleng.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2563
_publ_contact_author_name        'Yutaka Hitomi'
_publ_contact_author_phone       +81-75-383-2563
_publ_section_title
;

Aerobic Catechol Oxidation Catalyzed by a Bis(\m-oxo)dimanganese(III,III)

Complex via a Manganese(II)-Semiquinonate Complex

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3473
_journal_page_last               3478
_journal_paper_doi               10.1021/ic050109d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C58 H61 B Mn N5 O2'
_chemical_formula_weight         925.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.841(3)
_cell_angle_beta                 101.952(4)
_cell_angle_gamma                97.012(4)
_cell_formula_units_Z            2
_cell_length_a                   13.236(2)
_cell_length_b                   13.659(2)
_cell_length_c                   14.778(2)
_cell_measurement_reflns_used    12071
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2577.7(6)
_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 14.71
_diffrn_measured_fraction_theta_full 0.9696
_diffrn_measured_fraction_theta_max 0.9696
_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  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27791
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   RICABA
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.618
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8632
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                8632
_reflns_number_total             11438
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050109dsi20050124_043757_1.cif
_cod_data_source_block           '_nstr654_MnTPA35DBSQBPh4_M'
_cod_original_cell_volume        2577.7(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58 H61 B N5 Mn O2 '
_cod_database_code               1100738