Effects of Metal Ions on Physicochemical Properties and Redox Reactivity of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen Atom Abstraction by Phenoxyl Radical-Metal Complexes
Shinobu Itoh; Hideyuki Kumei; Shigenori Nagatomo; Teizo Kitagawa; Shunichi Fukuzumi; Journal of the American Chemical Society 123 (2001) 2165–2175; doi:10.1021/ja0036110

data_4115453
_publ_section_title
;
 Effects of Metal Ions on Physicochemical Properties and Redox Reactivity
 of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen
 Atom Abstraction by Phenoxyl Radical-Metal Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2165
_journal_page_last               2175
_journal_paper_doi               10.1021/ja0036110
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C50 H66 B Mg N O6'
_chemical_formula_weight         812.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.050(3)
_cell_angle_beta                 94.392(2)
_cell_angle_gamma                99.524(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2719(9)
_cell_length_b                   15.321(1)
_cell_length_c                   12.3308(7)
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     2329.1(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9227
_diffrn_measured_fraction_theta_max 0.9227
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20277
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_number_parameters     784
_refine_ls_number_reflns         9839
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.2911
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                5648
_reflns_number_total             9839
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0036110_2.cif
_cod_data_source_block           kumei
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H66 B N Mg O6 '
_cod_database_code               4115453