A new quinoline-based fluorescent-colorimetric chemosensor for sensitive and selective “on–off” detection of Pb2+ ions
Sharma, Vanshika; Dutta, Srishti; Sahu, Devanand; Pandey, Abhilash; Kumar, Dishen; Das, Sanchita; Patra, Goutam Kumar; RSC Advances 15 (2025) 4236–4249; doi:10.1039/D4RA08193E

data_7249935
_publ_section_title
;
 A new quinoline-based fluorescent-colorimetric chemosensor for sensitive
 and selective &#x201C;on--off&#x201D; detection of Pb2+ ions
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              4236
_journal_page_last               4249
_journal_paper_doi               10.1039/D4RA08193E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C14 H9 N5'
_chemical_formula_sum            'C14 H9 N5'
_chemical_formula_weight         247.26
_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     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-10 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4775(3)
_cell_length_b                   7.5290(3)
_cell_length_c                   15.5021(5)
_cell_measurement_reflns_used    5562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4750
_cell_measurement_theta_min      1.9520
_cell_volume                     1219.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_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    -14.00  11.00   0.50   60.92    --   10.00  25.00 126.00   50
  2  \w    -14.00  11.00   0.50   60.92    --   10.00 -25.00 -37.00   50
  3  \w    -35.00 -10.00   0.50   60.92    --  -10.20 -25.00 -37.00   50
  4  \w    -29.00  -2.00   0.50   60.92    --  -10.20  25.00 126.00   54
  5  \w    -15.00  30.00   0.50   60.92    --   10.00  77.00 150.00   90
  6  \w    -14.00  70.00   0.50   60.92    --   10.00  77.00-150.00  168
  7  \w    -66.00  32.00   0.50   60.92    --   10.00 -82.00-120.00  196
  8  \w    -79.00  43.00   0.50   60.92    --   10.00 -38.00 -60.00  244
  9  \w     43.00  68.00   0.50   60.92    --   10.00  77.00 150.00   50
 10  \w    -42.00  15.00   0.50   60.92    --  -10.20 -77.00 120.00  114
 11  \w    -97.00 -54.00   0.50   60.92    --  -10.20 -77.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335909000
_diffrn_orient_matrix_UB_12      -0.0226451000
_diffrn_orient_matrix_UB_13      0.0365350000
_diffrn_orient_matrix_UB_21      0.0586971000
_diffrn_orient_matrix_UB_22      -0.0218135000
_diffrn_orient_matrix_UB_23      0.0233485000
_diffrn_orient_matrix_UB_31      0.0058708000
_diffrn_orient_matrix_UB_32      0.0887783000
_diffrn_orient_matrix_UB_33      0.0150486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         1.949
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             558
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1930
_reflns_number_total             2540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra08193e2.cif
_cod_data_source_block           rdsdx2_010223
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.
The formula_sum has also been made equal to the formula_moiety
since the latter reflected the actual file contents.
                miguel
;
_cod_original_formula_sum            'C24 H14 N4'
_cod_original_formula_weight         358.39
_cod_original_formula_moiety         '1.333(C14 H9 N5)'
_cod_original_formula_units_Z            3
_cod_database_code               7249935
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C24H14N4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00C), C00C(H00D), C00D(H00E), C00E(H00F), C00I(H00I),
 C00J(H00J)
2.b X=CH2 refined with riding coordinates:
 N003(H00A,H00B)
;
_shelx_res_checksum              47199
_shelx_hkl_checksum              36173
_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 3.262
_oxdiff_exptl_absorpt_empirical_full_min 0.514