Highly efficient solid-state red fluorophores using ESIPT: crystal packing and fluorescence properties of alkoxy-substituted dibenzothiazolylphenols
Sakai, Ken-ichi; Kawamura, Hiroshi; Kobayashi, Noriyuki; Ishikawa, Takaaki; Ikeda, Chiori; Kikuchi, Takemitsu; Akutagawa, Tomoyuki; CrystEngComm 16 (2014) 3180–; doi:10.1039/c3ce42109k

data_7214238
_publ_section_title
;
 Highly efficient solid-state red fluorophores using ESIPT: crystal
 packing and fluorescence properties of alkoxy-substituted
 dibenzothiazolylphenols
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3180
_journal_paper_doi               10.1039/c3ce42109k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C23 H18 N2 O2 S2'
_chemical_formula_sum            'C23 H18 N2 O2 S2'
_chemical_formula_weight         418.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.4380
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.7301(2)
_cell_length_b                   22.2883(4)
_cell_length_c                   7.47946(10)
_cell_measurement_reflns_used    6499
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.83
_cell_volume                     1923.10(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21553
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yello
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2653
_reflns_number_total             3476
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ce42109k.txt
_cod_data_source_block           2,6-bis(benzothiazol-2-yl)-4-propoxyphenol
_cod_original_cell_volume        1923.10(6)
_cod_database_code               7214238