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_7706606
_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         'C27 H20 N2 O S'
_chemical_formula_sum            'C27 H20 N2 O S'
_chemical_formula_weight         420.51
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-25
_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                 104.2320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3315(2)
_cell_length_b                   6.79410(10)
_cell_length_c                   23.9317(3)
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9400
_cell_measurement_theta_min      3.7950
_cell_volume                     2101.10(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      150.01(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 0.988
_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   -123.00  34.00   1.00    1.00    --  -41.49   0.00-180.00  157
  2  \w    -66.00 -28.00   1.00    1.00    --  -41.49 125.00 120.00   38
  3  \w   -108.00 -56.00   1.00    1.00    --  -41.49 -37.00 -30.00   52
  4  \w     29.00  92.00   1.00    1.00    --   41.49-125.00 -90.00   63
  5  \w     38.00  75.00   1.00    1.00    --   41.49-125.00  90.00   37
  6  \w     96.00 163.00   1.00    2.99    --  104.69 125.00   0.00   67
  7  \w     76.00 177.00   1.00    2.99    --  104.69  30.00-180.00  101
  8  \w     92.00 118.00   1.00    2.99    --  104.69-125.00  30.00   26
  9  \w     91.00 178.00   1.00    2.99    --  104.69  77.00  90.00   87
 10  \w     89.00 162.00   1.00    2.99    --  104.69  61.00  60.00   73
 11  \w     70.00 109.00   1.00    2.99    --  104.69 -94.00  90.00   39
 12  \w     33.00  87.00   1.00    2.99    --  104.69 -94.00 -60.00   54
 13  \w    109.00 177.00   1.00    2.99    --  104.69 125.00 120.00   68
 14  \w     84.00 110.00   1.00    2.99    --  104.69-125.00 -90.00   26
 15  \w     45.00  71.00   1.00    2.99    --  104.69-125.00 -90.00   26
 16  \w     36.00 133.00   1.00    2.99    --  104.69 -61.00   0.00   97
 17  \w     65.00 132.00   1.00    2.99    --  104.69 -61.00  90.00   67
 18  \w     32.00  58.00   1.00    2.99    --  104.69-125.00  30.00   26
;
_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      0.0046098000
_diffrn_orient_matrix_UB_12      0.0450688000
_diffrn_orient_matrix_UB_13      0.0636959000
_diffrn_orient_matrix_UB_21      -0.1122989000
_diffrn_orient_matrix_UB_22      0.0762305000
_diffrn_orient_matrix_UB_23      -0.0174088000
_diffrn_orient_matrix_UB_31      -0.0400138000
_diffrn_orient_matrix_UB_32      -0.2084831000
_diffrn_orient_matrix_UB_33      0.0073789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.067
_diffrn_reflns_theta_min         3.420
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0416P)^2^+0.6083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3761
_reflns_number_total             4084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20181220b
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_database_code               7706606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.514
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C3(H3), C25(H25), C12(H12), C26(H26), C19(H19), C23(H23),
 C14(H14), C21(H21), C5(H5), C13(H13), C20(H20), C17(H17), C4(H4), C2(H2),
 C24(H24), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              12187
_shelx_hkl_checksum              67597
_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.821