ESIPT-AIE active Schiff base based on 2-(2'-hydroxyphenyl)benzo-thiazole applied as multi-functional fluorescent chemosensors.
Zheng, Han-Wen; Kang, Yang; Wu, Min; Liang, Qiong-Fang; Zheng, Jian-Quan; Zheng, Xiang-Jun; Jin, Lin-Pei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3916–3922; doi:10.1039/d1dt00241d

data_7706604
_publ_section_title
;
 ESIPT-AIE active Schiff base based on 2-(2'-hydroxyphenyl)benzo-thiazole
 applied as multi-functional fluorescent chemosensors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3916
_journal_page_last               3922
_journal_paper_doi               10.1039/d1dt00241d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H16 N2 O S'
_chemical_formula_sum            'C21 H16 N2 O S'
_chemical_formula_weight         344.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-28 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.81310(10)
_cell_length_b                   22.3451(3)
_cell_length_c                   15.3199(2)
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.3400
_cell_measurement_theta_min      4.8980
_cell_volume                     1644.06(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      7.00  34.00   1.00    1.00    --   41.49 -99.00 -90.00   27
  2  \w     35.00  95.00   1.00    1.00    --   41.49-125.00-120.00   60
  3  \w     37.00  77.00   1.00    1.00    --   41.49 -99.00   0.00   40
  4  \w     25.00  59.00   1.00    1.00    --   41.49-125.00   0.00   34
  5  \w     39.00  97.00   1.00    1.00    --  112.00 -45.00 -30.00   58
  6  \w     63.00  89.00   1.00    1.00    --  112.00 -94.00  30.00   26
  7  \w     63.00 115.00   1.00    1.00    --  112.00-111.00   0.00   52
  8  \w     80.00 107.00   1.00    1.00    --  112.00 -94.00  90.00   27
  9  \w     71.00 109.00   1.00    1.00    --  112.00-111.00  90.00   38
 10  \w     45.00  71.00   1.00    1.00    --  112.00 -94.00 -30.00   26
 11  \w     77.00 103.00   1.00    1.00    --  112.00 -94.00 -90.00   26
 12  \w     53.00  79.00   1.00    1.00    --  112.00 -94.00-180.00   26
 13  \w     48.00 110.00   1.00    1.00    --  112.00 -61.00-180.00   62
 14  \w     43.00 105.00   1.00    1.00    --  112.00-111.00-120.00   62
 15  \w     37.00 136.00   1.00    1.00    --  112.00 -30.00-180.00   99
 16  \w     92.00 150.00   1.00    1.00    --  112.00  45.00-150.00   58
 17  \w    134.00 166.00   1.00    1.00    --  112.00  45.00 -90.00   32
 18  \w    134.00 174.00   1.00    1.00    --  112.00 111.00-120.00   40
 19  \w    116.00 170.00   1.00    1.00    --  112.00 111.00 -60.00   54
 20  \w    118.00 144.00   1.00    1.00    --  112.00 111.00-180.00   26
 21  \w    106.00 171.00   1.00    1.00    --  112.00 111.00-150.00   65
 22  \w    104.00 164.00   1.00    1.00    --  112.00 111.00 -90.00   60
 23  \w     98.00 140.00   1.00    1.00    --  112.00  30.00   0.00   42
 24  \w    148.00 175.00   1.00    1.00    --  112.00 111.00  60.00   27
 25  \w    103.00 128.00   1.00    1.00    --  112.00 111.00 -30.00   25
 26  \w     84.00 176.00   1.00    1.00    --  112.00  30.00  60.00   92
 27  \w     57.00  88.00   1.00    1.00    --  112.00 178.00  60.00   31
 28  \w    -57.00  28.00   1.00    1.00    --  -41.49  37.00 150.00   85
 29  \w   -122.00 -10.00   1.00    1.00    --  -41.49 -19.00 -30.00  112
 30  \w     35.00  89.00   1.00    1.00    --  112.00 -94.00   0.00   54
 31  \w     34.00  61.00   1.00    1.00    --  112.00 -94.00  90.00   27
 32  \w     32.00  82.00   1.00    1.00    --  112.00 -94.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057831000
_diffrn_orient_matrix_UB_12      -0.0003108000
_diffrn_orient_matrix_UB_13      0.0971275000
_diffrn_orient_matrix_UB_21      0.0740119000
_diffrn_orient_matrix_UB_22      0.0668950000
_diffrn_orient_matrix_UB_23      -0.0061150000
_diffrn_orient_matrix_UB_31      -0.2935919000
_diffrn_orient_matrix_UB_32      0.0167145000
_diffrn_orient_matrix_UB_33      0.0261932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.626
_diffrn_reflns_theta_min         3.503
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.5275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3137
_reflns_number_total             3385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20161221a
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_database_code               7706604
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C1H1N1O1S1
_shelx_estimated_absorpt_t_max   0.838
_shelx_estimated_absorpt_t_min   0.407
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.044) H2(0.045) H3(0.046) H4(0.045) H5(0.041) H11(0.043)
 H12(0.044) H13(0.038) H14(0.04) H15A(0.044) H15B(0.044) H16(0.04) H17(0.047)
 H18(0.051) H19(0.056) H20(0.049)
 Fixed X: H1(1.098303) H2(0.230186) H3(-0.125042) H4(-0.268426) H5(-0.065567)
 H11(1.187135) H12(0.835808) H13(0.555621) H14(1.448492) H15A(1.701899)
 H15B(1.695132) H16(1.213502) H17(1.020852) H18(1.145762) H19(1.465972)
 H20(1.659292)
 Fixed Y: H1(0.458962) H2(0.463416) H3(0.411597) H4(0.317601) H5(0.273584)
 H11(0.311481) H12(0.245533) H13(0.266747) H14(0.404315) H15A(0.519092)
 H15B(0.484077) H16(0.515208) H17(0.598502) H18(0.694912) H19(0.707072)
 H20(0.623719)
 Fixed Z: H1(0.699195) H2(0.380609) H3(0.30094) H4(0.346656) H5(0.472761)
 H11(0.884833) H12(0.837051) H13(0.71085) H14(0.871032) H15A(0.779741)
 H15B(0.870855) H16(0.948295) H17(1.012508) H18(0.970381) H19(0.864019)
 H20(0.799517)
;
_shelx_res_checksum              50178
_shelx_hkl_checksum              4453
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.072
_oxdiff_exptl_absorpt_empirical_full_min 0.515