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_4109517
_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 H28 Cl4 Cu N4 O9 '
_chemical_formula_sum            'C33 H28 Cl4 Cu N4 O9'
_chemical_formula_weight         829.96
_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                86.89(3)
_cell_angle_beta                 74.54(4)
_cell_angle_gamma                85.12(3)
_cell_formula_units_Z            2
_cell_length_a                   9.430(11)
_cell_length_b                   11.586(8)
_cell_length_c                   16.939(14)
_cell_measurement_reflns_used    13040
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1776(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16135
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.559
_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    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             846.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.98
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7628
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                5481
_reflns_number_total             7628
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja071623gsi20070428_022658_2.cif
_cod_data_source_block           '_1Cl'
_cod_original_formula_sum        'C33 H28 Cl4 Cu N4 O9 '
_cod_database_code               4109517