ICT-driven Ag+ detection using xylene-spacer integrated naphthalene probes as fluorescent chemosensors: selectivity, practical monitoring, and anticounterfeiting
Ganesan, Narmatha; Srinivasan, Kavanya; Antony, Elizabeth; Malecki, Jan G.; Sukumar, Abisha Nancy; Angamuthu, Abiram; Prabhu, J.; Nandhakumar, Raju; Sensors & Diagnostics  (2026) –; doi:10.1039/D5SD00202H

data_1576563
_publ_section_title
;
 ICT-driven Ag+ detection using xylene-spacer integrated naphthalene
 probes as fluorescent chemosensors: selectivity, practical monitoring,
 and anticounterfeiting
;
_journal_name_full               'Sensors &amp; Diagnostics'
_journal_paper_doi               10.1039/D5SD00202H
_journal_year                    2026
_chemical_formula_moiety         'C54 H38 O4'
_chemical_formula_sum            'C54 H38 O4'
_chemical_formula_weight         750.84
_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     direct
_audit_creation_date             2024-07-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.122(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5100(12)
_cell_length_b                   11.3371(15)
_cell_length_c                   21.885(2)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.4780
_cell_measurement_theta_min      3.6800
_cell_volume                     3847.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.90 (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_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     18.00  44.00   1.00  102.81    --   10.68 -99.00 -60.00   26
  2  \w    -43.00 -16.00   1.00  102.81    --  -10.84 -57.00-180.00   27
  3  \w     -8.00  17.00   1.00  102.81    --  -10.84 -57.00-180.00   25
  4  \w    -98.00  70.00   1.00  102.81    --  -10.84   0.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330708000
_diffrn_orient_matrix_UB_12      0.0116814000
_diffrn_orient_matrix_UB_13      0.0220309000
_diffrn_orient_matrix_UB_21      0.0086976000
_diffrn_orient_matrix_UB_22      0.0545869000
_diffrn_orient_matrix_UB_23      -0.0144442000
_diffrn_orient_matrix_UB_31      -0.0303764000
_diffrn_orient_matrix_UB_32      0.0282823000
_diffrn_orient_matrix_UB_33      0.0188806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         3.552
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.1093
_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^)+(0.1665P)^2^+1.6470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.4105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3191
_reflns_number_total             9359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sd00202h2.cif
_cod_data_source_block           ona
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576563
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C54 H38 O4'
_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:
 C7(H7A,H7B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C50(H50), C46(H46), C17(H17), C12(H12), C41(H41),
 C44(H44), C40(H40), C52(H52), C19(H19), C5(H5), C35(H35), C3(H3), C36(H36),
 C20(H20), C37(H37), C43(H43), C27(H27), C11(H11), C38(H38), C4(H4), C23(H23),
 C29(H29), C26(H26), C53(H53), C28(H28), C13(H13), C48(H48), C51(H51), C16(H16),
  C6(H6), C47(H47), C14(H14)
;
_shelx_res_checksum              44593
_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 1.689
_oxdiff_exptl_absorpt_empirical_full_min 0.706