Synthesis and Reactivity of a (μ-1,1-Hydroperoxo)(μ-hydroxo)dicopper(II) Complex: Ligand Hydroxylation by a Bridging Hydroperoxo Ligand
Kyosuke Itoh; Hideki Hayashi; Hideki Furutachi; Takahiro Matsumoto; Shigenori Nagatomo; Takehiko Tosha; Shoichi Terada; Shuhei Fujinami; Masatatsu Suzuki; Teizo Kitagawa; Journal of the American Chemical Society 127 (2005) 5212–5223; doi:10.1021/ja047437h

data_4111615
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma-
machi, Kanazawa 920-1192, Japan
;
_publ_contact_author_email       ' suzuki@cacheibm.s.kanazawa-u.ac.jp '
_publ_contact_author_fax         ' +81-76-264-5742 '
_publ_contact_author_name        ' Prof M. Suzuki'
_publ_contact_author_phone       ' +81-76-264-5701 '
_publ_section_title
;
 Synthesis and Reactivity of a
 (\m-1,1-Hydroperoxo)(\m-hydroxo)dicopper(II) Complex: Ligand
 Hydroxylation by a Bridging Hydroperoxo Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5212
_journal_page_last               5223
_journal_paper_doi               10.1021/ja047437h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
'C66H68Cu2N14O3, 2(C24H20B), 5(C3H6O), 3(H2O)'
_chemical_formula_sum            'C129 H144 B2 Cu2 N14 O11'
_chemical_formula_weight         2215.36
_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                104.038(7)
_cell_angle_beta                 101.808(7)
_cell_angle_gamma                105.329(8)
_cell_formula_units_Z            1
_cell_length_a                   14.023(5)
_cell_length_b                   15.810(6)
_cell_length_c                   17.194(7)
_cell_measurement_reflns_used    11615
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3416(2)
_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 14.62
_diffrn_measured_fraction_theta_full 0.9722
_diffrn_measured_fraction_theta_max 0.9722
_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       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1172.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.890
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8116
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00240|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                8116
_reflns_number_total             15229
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja047437hsi20041021_071339_3.cif
_cod_data_source_block           '_II'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C129 H144 B2 Cu2 N14 O11 '
_cod_database_code               4111615