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_4115454
_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            'C102 H140 B2 N2 O15 Sr2'
_chemical_formula_weight         1831.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.3743(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3828(9)
_cell_length_b                   17.9403(8)
_cell_length_c                   30.596(1)
_cell_measurement_reflns_used    50399
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     10153.8(7)
_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 0.9431
_diffrn_measured_fraction_theta_max 0.9431
_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  0.159
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64548
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         5712
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.2731
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                5712
_reflns_number_total             21959
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0036110_3.cif
_cod_data_source_block           kumei
_cod_original_cell_volume        10153.8(8)
_cod_original_formula_sum        'C102 H140 B2 N2 O15 Sr2 '
_cod_database_code               4115454