A tuning fork-shaped bisbenzothiazole derivative as a pH-responsive digital fluorescent probe and its <i>ex vivo</i> evaluation.
Sahoo, Priya Ranjan; Kumar, Nikhil; Sairam, Keloth; Gulati, L. K.; Gulati, G. K.; Datta, Anupama; Kumar, Satish; Analytical methods : advancing methods and applications 15 (2023) 6722–6726; doi:10.1039/d3ay01702h

data_1570349
_publ_section_title
;
 A tuning fork-shaped bisbenzothiazole derivative as a pH-responsive
 digital fluorescent probe and its <i>ex vivo</i> evaluation.
;
_journal_issue                   48
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              6722
_journal_page_last               6726
_journal_paper_doi               10.1039/d3ay01702h
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C23.99 H20.96 N2 O S2'
_chemical_formula_sum            'C24 H19 N2 O S2'
_chemical_formula_weight         415.53
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date
;
'Wed Aug 31 11:11:59 2016'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_audit_update_record
;
2016-10-12 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.723(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.6239(16)
_cell_length_b                   7.8788(11)
_cell_length_c                   19.179(3)
_cell_measurement_reflns_used    653
_cell_measurement_temperature    297
_cell_measurement_theta_max      17.2320
_cell_measurement_theta_min      3.1650
_cell_volume                     2056.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_temperature      297
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega  -18.25   26.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -15.9390  -99.0000  -30.0000 59

  2 omega  -25.00   62.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577  -99.0000    0.0000 116

  3 omega   -0.25   89.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   57.0000  150.0000 119

  4 omega   -3.00   89.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000  -90.0000 123

  5 omega   -2.00   91.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000    0.0000 124

  6 omega    1.00   78.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577 -132.0000  133.6405 103

  7 omega   -5.00   72.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000   90.0000 103

  8 omega  -38.00   31.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577  -77.0000  -90.0000 92

  9 omega    2.00   35.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577 -133.0000 -138.9575 44
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0186218000
_diffrn_orient_matrix_UB_12      -0.0171404000
_diffrn_orient_matrix_UB_13      0.0344439000
_diffrn_orient_matrix_UB_21      -0.0483710000
_diffrn_orient_matrix_UB_22      -0.0163004000
_diffrn_orient_matrix_UB_23      0.0104171000
_diffrn_orient_matrix_UB_31      0.0053782000
_diffrn_orient_matrix_UB_32      -0.0868722000
_diffrn_orient_matrix_UB_33      -0.0087312000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3073
_diffrn_reflns_av_unetI/netI     0.4834
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.498
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.2860
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0326P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1057
_reflns_number_total             3784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ay01702h2.cif
_cod_data_source_block           5ps-49t
_cod_depositor_comments          'Adding full bibliography for 1570349.cif.'
_cod_original_cell_volume        2056.4(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               1570349
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     30-08-2016
_cell_oxdiff_angle_alpha         89.970(10)
_cell_oxdiff_angle_beta          92.690(10)
_cell_oxdiff_angle_gamma         90.027(9)
_cell_oxdiff_length_a            13.6266(16)
_cell_oxdiff_length_b            7.8781(9)
_cell_oxdiff_length_c            19.177(2)
_cell_oxdiff_measurement_reflns_used 653
_cell_oxdiff_volume              2056.4(4)
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C27) = Uanis(C28) = Uanis(C28A) = Uanis(C29) = Uanis(C29A)
3. Others
 Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=
 FVAR(1)
 Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29A)=Sof(H29d)=Sof(H29e)=
 Sof(H29f)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C10(H10), C13(H13), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C28A(H28d,H28e,
 H28f), C29A(H29d,H29e,H29f)
;
_shelx_fab_checksum              38756
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'