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_7706605
_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         'C33 H24 N2 O S'
_chemical_formula_sum            'C33 H24 N2 O S'
_chemical_formula_weight         496.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 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                 95.107(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4154(2)
_cell_length_b                   12.5669(2)
_cell_length_c                   13.4796(2)
_cell_measurement_reflns_used    5882
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7460
_cell_measurement_theta_min      4.8110
_cell_volume                     1251.16(4)
_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      150.00(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 0.985
_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    -69.00  32.00   1.00    1.00    --  -41.49  57.00-150.00  101
  2  \w   -108.00 -21.00   1.00    1.00    --  -41.49 -57.00  60.00   87
  3  \w    -89.00 -39.00   1.00    1.00    --  -41.49 125.00 -90.00   50
  4  \w    -65.00  33.00   1.00    1.00    --  -41.49  37.00   0.00   98
  5  \w     23.00 109.00   1.00    1.40    --  104.69 -94.00-180.00   86
  6  \w    105.00 175.00   1.00    1.40    --  104.69  77.00 -30.00   70
  7  \w     42.00  85.00   1.00    1.40    --  104.69 -45.00-180.00   43
  8  \w     34.00 127.00   1.00    1.40    --  104.69 -45.00 -90.00   93
  9  \w    109.00 134.00   1.00    1.40    --  104.69 -61.00  30.00   25
 10  \w     56.00 104.00   1.00    1.40    --  104.69 -94.00 120.00   48
 11  \w     59.00  88.00   1.00    1.40    --  104.69 -94.00 -90.00   29
 12  \w     56.00 108.00   1.00    1.40    --  104.69 -94.00  30.00   52
 13  \w     23.00 106.00   1.00    1.40    --  104.69 -94.00 -60.00   83
 14  \w     48.00 124.00   1.00    1.40    --  104.69 -45.00   0.00   76
 15  \w     19.00 167.00   1.00    1.40    --  104.69   0.00 -30.00  148
;
_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      0.1538823000
_diffrn_orient_matrix_UB_12      -0.0048263000
_diffrn_orient_matrix_UB_13      0.0847080000
_diffrn_orient_matrix_UB_21      0.1274401000
_diffrn_orient_matrix_UB_22      -0.0476428000
_diffrn_orient_matrix_UB_23      -0.0726413000
_diffrn_orient_matrix_UB_31      0.0602929000
_diffrn_orient_matrix_UB_32      0.1126848000
_diffrn_orient_matrix_UB_33      -0.0270619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8222
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.974
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87905
_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    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.198(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0422P)^2^+0.1219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.653
_reflns_number_gt                3940
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20181226a
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_database_code               7706605
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S'
_reflns_odcompleteness_completeness 99.96
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C23(H23), C4(H4), C25(H25), C29(H29), C32(H32), C33(H33),
 C5(H5), C27(H27), C18(H18), C19(H19), C2(H2), C13(H13), C14(H14), C30(H30),
 C26(H26), C24(H24), C20(H20), C3(H3), C31(H31), C17(H17), C11(H11)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              87713
_shelx_hkl_checksum              20959
_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.756