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_4115452
_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            'C51 H68 B Ca N O7'
_chemical_formula_weight         857.99
_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                 116.619(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.4217(7)
_cell_length_c                   17.3976(5)
_cell_measurement_reflns_used    27400
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     4797.7(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'
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_diffrn_measured_fraction_theta_max 0.9793
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_diffrn_measurement_method       \w
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_theta_max         27.49
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_exptl_crystal_description       prism
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_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
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           kumei
_cod_original_formula_sum        'C51 H68 B Ca N O7 '
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