Structure and Photoinduced Electron Transfer Dynamics of a Series of Hydrogen-Bonded Supramolecular Complexes Composed of Electron Donors and a Saddle-Distorted Diprotonated Porphyrin
Tatsuhiko Honda; Tatsuaki Nakanishi; Kei Ohkubo; Takahiko Kojima; Shunichi Fukuzumi; Journal of the American Chemical Society 132 (2010) 10155–10163; doi:10.1021/ja103889f

data_4102697
_publ_contact_author_address
;
*
Department of Material and Life Science
Division of Advanced Science and
Biotechnology, Graduate School of
Engineering, Osaka University, SORST
Japan Science and Technology Agency
(JST), Suita, Osaka 565-0871
JAPAN

**
Department of Chemistry
Graduate School of Pure and Applied Sciences
University of Tsukuba
1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571
JAPAN
;
_publ_contact_author_name        'Tatsuhiko Honda'
_publ_section_title
;
 Structure and Photoinduced Electron Transfer Dynamics of a Series of
 Hydrogen-Bonded Supramolecular Complexes Composed of Electron Donors and
 a Saddle-Distorted Diprotonated Porphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10155
_journal_page_last               10163
_journal_paper_doi               10.1021/ja103889f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C119 H84 Cl2 Fe2 N6 O4 '
_chemical_formula_sum            'C119 H84 Cl2 Fe2 N6 O4'
_chemical_formula_weight         1844.61
_space_group_IT_number           19
_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'
_audit_creation_date             2009-08-10
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.3688(5)
_cell_length_b                   23.8539(10)
_cell_length_c                   24.8502(10)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.0
_cell_volume                     9110.2(6)
_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(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73157
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3832.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.42
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7043 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.535(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         15493
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.0640
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1227P)^2^+14.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                15187
_reflns_number_total             15493
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja103889f_si_001.cif
_cod_data_source_block           '_H4DPP(FcCOO)2'
_cod_original_formula_sum        'C119 H84 Cl2 Fe2 N6 O4 '
_cod_database_code               4102697