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_1100739
_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            'C84 H76 B2 Mn2 N8 O2'
_chemical_formula_weight         1361.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.474(2)
_cell_length_b                   14.884(2)
_cell_length_c                   24.538(3)
_cell_measurement_reflns_used    13782
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6858.0(14)
_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    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_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  0.052
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37881
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   RICABA
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_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         1.85
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4372
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0005
_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         0.1797
_reflns_number_gt                3277
_reflns_number_total             7748
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050109dsi20050124_043757_2.cif
_cod_data_source_block           '_str863_MnTPA35DTBSQBPh4_O'
_cod_original_cell_volume        6858.3(1)
_cod_original_formula_sum        'C84 H76 B2 N8 Mn2 O2 '
_cod_database_code               1100739