Color-Tunable and ESIPT-Inspired Solid Fluorophores Based on Benzothiazole Derivatives: Aggregation-Induced Emission, Strong Solvatochromic Effect, and White Light Emission
Chen, Yahui; Fang, Yu; Gu, Hao; Qiang, Jian; Li, Haidong; Fan, Jiangli; Cao, Jianfang; Wang, Fang; Lu, Sheng; Chen, Xiaoqiang; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c16585

data_4518253
_publ_section_title
;
 Color-Tunable and ESIPT-Inspired Solid Fluorophores Based on
 Benzothiazole Derivatives: Aggregation-Induced Emission, Strong
 Solvatochromic Effect, and White Light Emission
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c16585
_journal_year                    2020
_chemical_formula_moiety         'C14 H11 N O S'
_chemical_formula_sum            'C14 H11 N O S'
_chemical_formula_weight         241.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.100(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.0820(16)
_cell_length_b                   12.179(4)
_cell_length_c                   38.766(12)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.34
_cell_volume                     2316.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16132
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.941
_diffrn_reflns_theta_max         24.941
_diffrn_reflns_theta_min         1.088
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       acicularlike
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3416
_reflns_number_total             3999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c16585_si_004.cif
_cod_data_source_block           HBT
_cod_original_cell_volume        2316.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              28924
_shelx_hkl_checksum              50357