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_7214237
_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         'C21 H14 N2 O2 S2'
_chemical_formula_sum            'C21 H14 N2 O2 S2'
_chemical_formula_weight         390.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.2768(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   37.1672(11)
_cell_length_b                   3.83724(10)
_cell_length_c                   30.9227(8)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.12
_cell_volume                     3364.66(17)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1861
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16643
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                1929
_reflns_number_total             3068
_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-methoxyphenol
_cod_database_code               7214237