Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu-O2 Adducts
Nermeen W. Aboelella; Sergey V. Kryatov; Benjamin F. Gherman; William W. Brennessel; Victor G. Young; Ritimukta Sarangi; Elena V. Rybak-Akimova; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Christopher J. Cramer; William B. Tolman; Journal of the American Chemical Society 126 (2004) 16896–16911; doi:10.1021/ja045678j

data_4113351
_publ_section_title
;
 Dioxygen Activation at a Single Copper Site: Structure, Bonding, and
 Mechanism of Formation of 1:1 Cu-O2 Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16896
_journal_page_last               16911
_journal_paper_doi               10.1021/ja045678j
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'Nermeen W. Aboelella'
_chemical_formula_moiety         'C37 H48 Cu N3 O'
_chemical_formula_sum            'C37 H48 Cu N3 O'
_chemical_formula_weight         614.32
_chemical_name_common            04049m
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.313(2)
_cell_angle_beta                 96.573(2)
_cell_angle_gamma                97.252(2)
_cell_formula_units_Z            4
_cell_length_a                   8.8419(8)
_cell_length_b                   20.1670(18)
_cell_length_c                   20.2321(18)
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.42
_cell_volume                     3459.1(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29164
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.878870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0498P)^2^+1.2452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                9682
_reflns_number_total             12187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045678jsi20040719_105231_2.cif
_cod_data_source_block           04049m
_cod_database_code               4113351