A red-emissive aminobenzopyrano-xanthene dye: elucidation of fluorescence emission mechanisms in solution and in the aggregate state.
Kamino, Shinichiro; Muranaka, Atsuya; Murakami, Miho; Tatsumi, Asana; Nagaoka, Noriyuki; Shirasaki, Yoshinao; Watanabe, Keiko; Yoshida, Kengo; Horigome, Jun; Komeda, Seiji; Uchiyama, Masanobu; Enomoto, Shuichi; Physical chemistry chemical physics : PCCP 15 (2013) 2131–2140; doi:10.1039/c2cp43503a

data_7210664
_publ_section_title
;
 A red-emissive aminobenzopyrano-xanthene dye: elucidation of fluorescence
 emission mechanisms in solution and in the aggregate state.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2131
_journal_page_last               2140
_journal_paper_doi               10.1039/c2cp43503a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H37 N2 O6'
_chemical_formula_weight         665.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.485(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8756(5)
_cell_length_b                   16.1912(7)
_cell_length_c                   20.1235(8)
_cell_measurement_temperature    93(2)
_cell_volume                     3532.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23504
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.9355
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3082
_reflns_number_gt                1961
_reflns_number_total             2843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp43503a.txt
_cod_data_source_block           sc0897_shelxl
_cod_database_code               7210664