A dual state emission luminogen based on the 1,3,3-trimethylindoline and chroman-2,4-dione conjugate for highly selective dual channel detection of cyanide ions
Khatua, Snehadrinarayan; Patra, Sumit Kumar; Rabha, Monosh; Lyngdoh Lyngkhoi, Deikrisha; Gogoi, Jogat; Sen, Bhaskar; Sensors & Diagnostics  (2024) –; doi:10.1039/D4SD00155A

data_1572388
_publ_section_title
;
 A dual state emission luminogen based on the 1,3,3-trimethylindoline and
 chroman-2,4-dione conjugate for highly selective dual channel detection
 of cyanide ions
;
_journal_name_full               'Sensors &amp; Diagnostics'
_journal_paper_doi               10.1039/D4SD00155A
_journal_year                    2024
_chemical_formula_moiety         'C21  H11  Cl2  O5'
_chemical_formula_sum            'C20 H10 Cl2 O6'
_chemical_formula_weight         417.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.661(12)
_cell_angle_beta                 77.547(12)
_cell_angle_gamma                71.660(14)
_cell_formula_units_Z            2
_cell_length_a                   7.3370(11)
_cell_length_b                   9.4146(15)
_cell_length_c                   13.7164(19)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      3.182
_cell_volume                     873.6(2)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6295
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1215P)^2^+0.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2450
_reflns_number_total             3520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sd00155a2.cif
_cod_data_source_block           shelx
_cod_database_code               1572388
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              59442
_shelx_hkl_checksum              18276