One-Electron Oxidation of a Hydrogen-Bonded Phenol Occurs by Concerted Proton-Coupled Electron Transfer
Ian J. Rhile; James M. Mayer; Journal of the American Chemical Society 126 (2004) 12718–12719; doi:10.1021/ja031583q

data_4113022
_publ_contact_author
;
      DiPasquale, Antonio G.
    Department of Chemistry, BOX 351700
    University of Washington
    Seattle, WA 98195
    USA
;
_publ_contact_author_email       adipasqu@u.washington.edu
_publ_section_title
;
 One-Electron Oxidation of a Hydrogen-Bonded Phenol Occurs by Concerted
 Proton-Coupled Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12718
_journal_page_last               12719
_journal_paper_doi               10.1021/ja031583q
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '2(C27 H33 N O), 0.5(C6 H14)'
_chemical_formula_sum            'C57 H73 N2 O2'
_chemical_formula_weight         818.17
_chemical_name_common            IJR-I-97
_chemical_name_systematic        'IJR-I-97 '
_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                75.3230(16)
_cell_angle_beta                 79.8130(14)
_cell_angle_gamma                74.796(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4910(3)
_cell_length_b                   14.9150(7)
_cell_length_c                   15.1270(8)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    130(2)
_cell_volume                     2403.22(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13928
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'HKL-2000, using redundancy'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                4643
_reflns_number_total             7470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031583qsi20031212_090954.cif
_cod_data_source_block           shelxl
_cod_database_code               4113022