Proton-Coupled Electron-Transfer Reduction of Dioxygen Catalyzed by a Saddle-Distorted Cobalt Phthalocyanine
Tatsuhiko Honda; Takahiko Kojima; Shunichi Fukuzumi; Journal of the American Chemical Society 134 (2012) 4196–4206; doi:10.1021/ja209978q

data_4117573
_publ_section_title
;
 Proton-Coupled Electron-Transfer Reduction of Dioxygen Catalyzed by a
 Saddle-Distorted Cobalt Phthalocyanine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4196
_journal_page_last               4206
_journal_paper_doi               10.1021/ja209978q
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C115 H89 Cl2 Co N8 '
_chemical_formula_sum            'C115 H89 Cl2 Co N8'
_chemical_formula_weight         1712.86
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_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7980(11)
_cell_length_b                   21.3174(16)
_cell_length_c                   27.914(3)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8805.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             3584.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  9240 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         20181
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+2.6192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja209978q_si_003.cif
_cod_data_source_block           '__110427'
_cod_original_cell_volume        8805.7(12)
_cod_original_formula_sum        'C115 H89 Cl2 Co N8 '
_cod_database_code               4117573