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_4109519
_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         'C35 H34 Cl2 Cu N4 O9 '
_chemical_formula_sum            'C35 H34 Cl2 Cu N4 O9'
_chemical_formula_weight         789.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.776(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.253(4)
_cell_length_b                   10.105(4)
_cell_length_c                   31.070(14)
_cell_measurement_reflns_used    17012
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3521(2)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            27732
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5199
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                3057
_reflns_number_total             7739
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja071623gsi20070428_022658_4.cif
_cod_data_source_block           '_1Me'
_cod_original_cell_volume        3521(3)
_cod_original_formula_sum        'C35 H34 Cl2 Cu N4 O9 '
_cod_database_code               4109519