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_4119151
_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_sum            'C108 H122 B44 Cl25.3 N6 O8'
_chemical_formula_weight         3004.64
_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           SHELXL-97
_cell_angle_alpha                82.7660(10)
_cell_angle_beta                 82.2330(10)
_cell_angle_gamma                59.0850(10)
_cell_formula_units_Z            1
_cell_length_a                   15.8946(9)
_cell_length_b                   15.9921(9)
_cell_length_c                   16.6323(9)
_cell_measurement_reflns_used    28774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.645
_cell_measurement_theta_min      3.000
_cell_volume                     3585.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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    'SHELXS-97 (Sheldrick, 1990)''
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37726
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'ABSCOR (Higashi, 1995)'
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1204P)^2^+7.6204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                10790
_reflns_number_total             16390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308396a_si_001_2.cif
_cod_data_source_block           84CHB11H5Cl6
_cod_original_formula_sum        'C108 H122 B44 Cl25.30 N6 O8'
_cod_database_code               4119151