Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arenes
Sungjun Hong; Stefan M. Huber; Laura Gagliardi; Christopher C. Cramer; William B. Tolman; Journal of the American Chemical Society 129 (2007) 14190–14192; doi:10.1021/ja0760426

data_4110177
_publ_section_title
;
 Copper(I)-\a-Ketocarboxylate Complexes: Characterization and O2 Reactions
 That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14190
_journal_page_last               14192
_journal_paper_doi               10.1021/ja0760426
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C38 H43 Cu N2 O3'
_chemical_formula_sum            'C38 H43 Cu N2 O3'
_chemical_formula_weight         639.28
_chemical_name_common            '[L(Me)Cu(O2CC(O)Mes)]'
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 78.76(4)
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_cell_measurement_reflns_used    2474
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.18
_cell_volume                     1680.0(14)
_computing_cell_refinement       SAINT,Bruker
_computing_data_collection       SMART,Bruker
_computing_data_reduction        SAINT,Bruker
_computing_molecular_graphics    SHELXTL,Bruker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector,omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13556
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,R.Blessing 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.42
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_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5878
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4702
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0760426si20070810_064148.cif
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_cod_original_cell_volume        1679.9(13)
_cod_database_code               4110177