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_4111903
_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         'C84 H80 N6 '
_chemical_formula_sum            'C84 H80 N6'
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-02-07
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90.92(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.55(2)
_cell_length_b                   11.59(2)
_cell_length_c                   20.13(2)
_cell_measurement_reflns_used    24618
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     3394(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9698
_diffrn_measured_fraction_theta_max 0.9698
_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  0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7595
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2740
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '_mesit'
_cod_original_cell_volume        3393(8)
_cod_original_formula_sum        'C84 H80 N6 '
_cod_database_code               4111903