Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor
Kenji Kamada; Shin-ichi Fuku-en; Shu Minamide; Koji Ohta; Ryohei Kishi; Masayoshi Nakano; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hiroyuki Higashikawa; Katsuya Inoue; Satoshi Kojima; Yohsuke Yamamoto; Journal of the American Chemical Society 135 (2013) 232–241; doi:10.1021/ja308396a

data_4119152
_publ_contact_author_email       yyama@hiroshima-u.ac.jp
_publ_section_title
;
 Impact of Diradical Character on Two-Photon Absorption: Bis(acridine)
 Dimers Synthesized from an Allenic Precursor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ja308396a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C102 H95 Cl16 N5 O8 Sb4, C2 H3 N1'
_chemical_formula_sum            'C104 H98 Cl16 N6 O8 Sb4'
_chemical_formula_weight         2614.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SIR97
_cell_angle_alpha                73.896(5)
_cell_angle_beta                 86.601(6)
_cell_angle_gamma                78.579(5)
_cell_formula_units_Z            1
_cell_length_a                   10.899(5)
_cell_length_b                   15.951(7)
_cell_length_c                   16.719(7)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.54
_cell_volume                     2737(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12653
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                5680
_reflns_number_total             9359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308396a_si_001_3.cif
_cod_data_source_block           84SbCl4
_cod_database_code               4119152