Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)-Alkylperoxo Complex
Atsushi Kunishita; Junji Teraoka; Joseph D. Scanlon; Takahiro Matsumoto; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh; Journal of the American Chemical Society 129 (2007) 7248–7249; doi:10.1021/ja071623g

data_4109518
_publ_section_title
;
 Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)-Alkylperoxo
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7248
_journal_page_last               7249
_journal_paper_doi               10.1021/ja071623g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C33 H30 Cl2 Cu N4 O8 '
_chemical_formula_sum            'C33 H30 Cl2 Cu N4 O8'
_chemical_formula_weight         745.07
_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                90.0000
_cell_angle_beta                 101.21(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.675(15)
_cell_length_b                   16.448(10)
_cell_length_c                   17.832(10)
_cell_measurement_reflns_used    20751
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6811(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33339
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             3064.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5025
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0031Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3667
_reflns_number_total             7672
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja071623gsi20070428_022658_3.cif
_cod_data_source_block           '_1H'
_cod_original_formula_sum        'C33 H30 Cl2 Cu N4 O8 '
_cod_database_code               4109518