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_4117572
_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         'C82 H52 Cl4 Co N8 '
_chemical_formula_sum            'C82 H52 Cl4 Co N8'
_chemical_formula_weight         1350.11
_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                102.894(3)
_cell_angle_beta                 96.042(3)
_cell_angle_gamma                100.331(3)
_cell_formula_units_Z            2
_cell_length_a                   12.050(2)
_cell_length_b                   15.207(3)
_cell_length_c                   17.854(4)
_cell_measurement_reflns_used    8519
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.0
_cell_volume                     3101.2(11)
_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    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21973
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1390.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     850
_refine_ls_number_reflns         11960
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1011P)^2^+6.8598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                10390
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja209978q_si_002.cif
_cod_data_source_block           '__100202-3'
_cod_original_cell_volume        3101.3(11)
_cod_original_formula_sum        'C82 H52 Cl4 Co N8 '
_cod_database_code               4117572