Concerted Proton-Electron Transfer in the Oxidation of Hydrogen-Bonded Phenols
Ian J. Rhile; Todd F. Markle; Hirotaka Nagao; Antonio G. DiPasquale; Oanh P. Lam; Mark A. Lockwood; Katrina Rotter; James M. Mayer; Journal of the American Chemical Society 128 (2006) 6075–6088; doi:10.1021/ja054167+

data_4110577
_publ_contact_author_address
;
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       adipasqu@u.washington.edu
_publ_contact_author_name        'Antonio G. DiPasquale'
_publ_section_title
;
 Concerted Proton-Electron Transfer in the Oxidation of Hydrogen-Bonded
 Phenols
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6075
_journal_page_last               6088
_journal_paper_doi               10.1021/ja054167+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C60 H80 N2 O2'
_chemical_formula_weight         861.30
_chemical_name_common            IJR-I-97
_chemical_name_systematic
; 
 IJR-I-97 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_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            4
_cell_length_a                   11.4910(3)
_cell_length_b                   14.9150(7)
_cell_length_c                   15.1270(8)
_cell_measurement_reflns_used    1400
_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 Denzo and 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   multi-scan
_exptl_absorpt_process_details   HKL-2000
_exptl_crystal_colour            'clear, 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    'H atoms 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            ja054167si20051216_041551.cif
_cod_data_source_block           shelxl
_cod_database_code               4110577