Comparative Photophysics of [26]- and [28]Hexaphyrins(1.1.1.1.1.1): Large Two-Photon Absorption Cross Section of Aromatic [26]Hexaphyrins(1.1.1.1.1.1)
Tae Kyu Ahn; Jung Ho Kwon; Deok Yun Kim; Dae Won Cho; Dae Hong Jeong; Seong Keun Kim; Masaaki Suzuki; Soji Shimizu; Atsuhiro Osuka; Dongho Kim; Journal of the American Chemical Society 127 (2005) 12856–12861; doi:10.1021/ja050895l

data_4111902
_publ_section_title
;
 Comparative Photophysics of [26]- and [28]Hexaphyrins(1.1.1.1.1.1): Large
 Two-Photon Absorption Cross Section of Aromatic
 [26]Hexaphyrins(1.1.1.1.1.1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12856
_journal_page_last               12861
_journal_paper_doi               10.1021/ja050895l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C104 H47 F15 N6 '
_chemical_formula_sum            'C104 H47 F15 N6'
_chemical_formula_weight         1665.53
_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'
_audit_creation_date             2003-06-05
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                79.99(2)
_cell_angle_beta                 64.28(1)
_cell_angle_gamma                72.74(2)
_cell_formula_units_Z            2
_cell_length_a                   15.722(7)
_cell_length_b                   17.056(4)
_cell_length_c                   17.622(7)
_cell_measurement_reflns_used    13235
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     4060(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9718
_diffrn_measured_fraction_theta_max 0.9718
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75586
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.58
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.200
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         9669
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                9669
_reflns_number_total             18098
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja050895lsi20050825_125109.cif
_cod_data_source_block           '_ant-F5-hexa8_____________'
_cod_original_cell_volume        4059(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C104 H47 F15 N6 '
_cod_database_code               4111902