Rhodamine-based turn-on fluorescent and colorimetric chemosensor for selective Pb<sup>2+</sup> detection: insights from crystal structure, molecular docking, real sample analysis, and logic gate applications.
Kumar, Ram; Singh, Bholey; Kakkar, Rita; Mittal, Avneesh; Pani, Balaram; Analytical methods : advancing methods and applications 17 (2025) 4812–4830; doi:10.1039/d5ay00482a

data_1574775
_publ_section_title
;
 Rhodamine-based turn-on fluorescent and colorimetric chemosensor for
 selective Pb<sup>2+</sup> detection: insights from crystal structure,
 molecular docking, real sample analysis, and logic gate applications.
;
_journal_issue                   23
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4812
_journal_page_last               4830
_journal_paper_doi               10.1039/d5ay00482a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C2.42 H2.12 N0.3 O0.12'
_chemical_formula_weight         37.44
_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-2016/4
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.271(4)
_cell_angle_beta                 111.301(5)
_cell_angle_gamma                98.392(4)
_cell_formula_units_Z            33
_cell_length_a                   10.7014(6)
_cell_length_b                   13.0096(6)
_cell_length_c                   13.6186(7)
_cell_measurement_reflns_used    10803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4320
_cell_measurement_theta_min      3.4310
_cell_volume                     1744.12(17)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type
'xtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61611
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       'knife shape'
_exptl_crystal_F_000             652
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0718
_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^)+(0.1246P)^2^+0.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5838
_reflns_number_total             8941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ay00482a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1574775.cif.'
_cod_original_formula_sum        'C2.42 H2.12 N0.30 O0.12'
_cod_database_code               1574775
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              87139
_shelx_hkl_checksum              47315