Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance
Ming-Tian Zhang; Tania Irebo; Olof Johansson; Leif Hammarström; Journal of the American Chemical Society 133 (2011) 13224–13227; doi:10.1021/ja203483j

data_4106656
_publ_contact_author_address
;
      Uppsala University
      Department of Photochemistry and Molecular Science
      P.O. Box 523
      Uppsala,
      Sweden, S-75120
;
_publ_contact_author_email       marie_pierre.santoni@fotomol.uu.se
_publ_contact_author_fax         '+46 (18) 471 6844'
_publ_contact_author_name        'Dr. Marie-Pierre Santoni'
_publ_contact_author_phone       '+46 18 471 3660'
_publ_section_title
;
 Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence
 on Intramolecular Proton Transfer Distance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13224
_journal_page_last               13227
_journal_paper_doi               10.1021/ja203483j
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C22 H28 N2 O'
_chemical_formula_weight         336.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 104.105(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.589(11)
_cell_length_b                   11.132(7)
_cell_length_c                   9.737(6)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.15
_cell_volume                     1954(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9861
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
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_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1015
_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^)+(0.1567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5519
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           smp12
_cod_database_code               4106656