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_7706608
_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         'C42 H30 N4 O2 S2 Zn'
_chemical_formula_sum            'C42 H30 N4 O2 S2 Zn'
_chemical_formula_weight         752.260
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                118.3611(19)
_cell_angle_beta                 94.9008(16)
_cell_angle_gamma                96.0026(15)
_cell_formula_units_Z            2
_cell_length_a                   9.16130(17)
_cell_length_b                   14.4849(3)
_cell_length_c                   14.8515(3)
_cell_measurement_reflns_used    17915
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.3510
_cell_measurement_theta_min      3.3950
_cell_volume                     1704.06(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9578
_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    -23.00  26.00   0.50    0.05    --  -46.95  19.00 -90.00   98
  2  \w    -23.00  28.00   0.50    0.05    --  -46.95  19.00  30.00  102
  3  \w    -59.00 -29.00   0.50    0.12    -- -102.00  61.00-150.00   60
  4  \w    -69.00 -29.00   0.50    0.12    -- -102.00  61.00-180.00   80
  5  \w    -68.00 -29.00   0.50    0.12    -- -102.00  61.00-120.00   78
  6  \w    -80.00 -54.00   0.50    0.05    --  -46.95 127.00  18.00   52
  7  \w     64.00 119.00   0.50    0.05    --   46.95 143.00-171.00  110
  8  \w     65.00 136.00   0.50    0.12    --  104.75 143.00-171.00  142
  9  \w    130.00 177.00   0.50    0.12    --  104.75 125.00-120.00   94
 10  \w    134.00 160.00   0.50    0.12    --  104.75 125.00 -30.00   52
 11  \w     85.00 115.00   0.50    0.12    --  104.75 125.00-120.00   60
 12  \w     97.00 122.00   0.50    0.12    --  104.75  45.00-180.00   50
 13  \w    101.00 178.00   0.50    0.12    --  104.75  15.00-150.00  154
 14  \w    145.00 177.00   0.50    0.12    --  104.75  45.00-180.00   64
 15  \w     77.00 144.00   0.50    0.12    --  104.75 127.00  18.00  134
 16  \w    134.00 160.00   0.50    0.12    --  104.75  30.00 120.00   52
 17  \w     93.00 127.00   0.50    0.12    --  104.75  30.00 120.00   68
 18  \w     58.00 108.00   0.50    0.12    --  104.75 -77.00 -30.00  100
 19  \w     66.00 118.00   0.50    0.12    --  104.75-127.00 -57.00  104
 20  \w     54.00  96.00   0.50    0.05    --   46.95-127.00 -57.00   84
 21  \w     32.00 100.00   0.50    0.12    --  104.75 -77.00 -90.00  136
 22  \w     33.00  98.00   0.50    0.12    --  104.75 -94.00 -30.00  130
 23  \w     32.00  88.00   0.50    0.12    --  104.75-125.00 -30.00  112
 24  \w     38.00  63.00   0.50    0.12    --  104.75 -61.00 -90.00   50
 25  \w    -21.00  28.00   0.50    0.05    --   46.95 -19.00-180.00   98
 26  \w   -100.00 -75.00   0.50    0.05    --  -46.95 143.00-171.00   50
 27  \w    -69.00 -40.00   0.50    0.12    -- -102.00 143.00-171.00   58
 28  \w   -114.00 -83.00   0.50    0.12    -- -102.00 127.00  18.00   62
 29  \w   -102.00 -32.00   0.50    0.12    -- -102.00 125.00  60.00  140
 30  \w    -69.00 -29.00   0.50    0.12    -- -102.00  61.00  60.00   80
 31  \w   -117.00 -29.00   0.50    0.05    --  -46.95 -77.00 -30.00  176
 32  \w    -92.00 -59.00   0.50    0.05    --  -46.95-143.00 132.00   66
 33  \w   -117.00 -72.00   0.50    0.05    --  -46.95-125.00  30.00   90
 34  \w   -116.00 -72.00   0.50    0.05    --  -46.95-127.00 -57.00   88
 35  \w   -135.00 -90.00   0.50    0.12    -- -102.00 -30.00 -30.00   90
 36  \w   -147.00-102.00   0.50    0.12    -- -102.00-127.00 -57.00   90
 37  \w   -175.00-140.00   0.50    0.12    -- -102.00 -30.00 -30.00   70
 38  \w   -175.00 -97.00   0.50    0.12    -- -102.00 -30.00   0.00  156
 39  \w   -161.00-135.00   0.50    0.12    -- -102.00-143.00 132.00   52
 40  \w     65.00  90.00   0.50    0.05    --   46.95-143.00 132.00   50
 41  \w     97.00 130.00   0.50    0.12    --  104.75-143.00 132.00   66
 42  \w     73.00 108.00   0.50    0.12    --  104.75 -94.00 150.00   70
 43  \w     70.00 108.00   0.50    0.12    --  104.75 -77.00 120.00   76
 44  \w     32.00  60.00   0.50    0.12    --  104.75 -94.00 150.00   56
 45  \w   -127.00 -73.00   0.50    0.12    -- -102.00 143.00-171.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290232000
_diffrn_orient_matrix_UB_12      -0.0423391000
_diffrn_orient_matrix_UB_13      -0.1124626000
_diffrn_orient_matrix_UB_21      0.1493593000
_diffrn_orient_matrix_UB_22      0.0765149000
_diffrn_orient_matrix_UB_23      0.0391830000
_diffrn_orient_matrix_UB_31      0.0783445000
_diffrn_orient_matrix_UB_32      -0.0858640000
_diffrn_orient_matrix_UB_33      0.0071977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23231
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9578
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             776.221
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3456
_refine_diff_density_min         -0.5568
_refine_diff_density_rms         0.0771
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             12.9122
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0404
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6420
_reflns_number_total             6862
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20201230e
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_original_cell_volume        1704.06(6)
_cod_database_code               7706608
_chemical_oxdiff_formula         'C H O N S Zn'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C35(H35), C5(H5), C3(H3), C14(H14), C26(H26), C11(H11), C33(H33),
 C19(H19), C20(H20), C32(H32), C13(H13), C34(H34), C39(H39), C23(H23), C18(H18),
  C38(H38), C41(H41), C24(H24), C25(H25), C17(H17), C12(H12), C2(H2), C4(H4),
 C40(H40), C42(H42)
;
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.778