Selective detection of Cu<sup>2+</sup> in aqueous medium using an acid hydrazide-based chemosensor: experimental and DFT/TDDFT studies.
Gim, Joardar; Kowser, Zannatul; Debnath, Dipa; Prieety, Redika Sarmin; Jahan, Miss Tasnim; Waddell, Paul G.; Khatun, Most Tahera; Munni, Sahara Khatun; Khan, Md Rashed; Islam, Rashedul; RSC advances 16 (2026) 4473–4485; doi:10.1039/d5ra06131h

data_7251732
_publ_section_title
;
 Selective detection of Cu<sup>2+</sup> in aqueous medium using an acid
 hydrazide-based chemosensor: experimental and DFT/TDDFT studies.
;
_journal_issue                   5
_journal_name_full               'RSC advances'
_journal_page_first              4473
_journal_page_last               4485
_journal_paper_doi               10.1039/d5ra06131h
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C13 H11 N3 O2'
_chemical_formula_sum            'C13 H11 N3 O2'
_chemical_formula_weight         241.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-11
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-12-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9663(2)
_cell_length_b                   7.50140(10)
_cell_length_c                   25.5657(4)
_cell_measurement_reflns_used    7805
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      76.7230
_cell_measurement_theta_min      3.4750
_cell_volume                     2294.88(6)
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_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     36.00  67.00   0.50    1.24    --  107.67 -61.00-150.00   62
  2  \w     58.00 104.00   0.50    1.24    --   96.57 -77.00 -30.00   92
  3  \w     36.00  64.00   0.50    1.24    --   96.57 -61.00  30.00   56
  4  \w     41.00  71.00   0.50    1.24    --  107.67 -61.00  90.00   60
  5  \w     28.00  61.00   0.50    1.24    --   96.57 -61.00  60.00   66
  6  \w     26.00  51.00   0.50    1.24    --   96.57 -45.00   0.00   50
  7  \w     21.00  46.00   0.50    1.24    --   96.57 -45.00 -30.00   50
  8  \w    -31.00  -6.00   0.50    0.31    --   46.19 -19.00  60.00   50
  9  \w     37.00  69.00   0.50    1.24    --   96.57  18.00 -53.00   64
 10  \w     77.00 103.00   0.50    1.24    --   96.57  18.00 -53.00   52
 11  \w    141.00 167.00   0.50    1.24    --   96.57  18.00 -53.00   52
 12  \w   -108.00 -34.00   0.50    0.31    --  -47.57 -77.00 -90.00  148
 13  \w   -110.00 -56.00   0.50    0.31    --  -47.57-160.00 -96.00  108
 14  \w    -92.00 -17.00   0.50    1.24    --  -91.07 118.00 141.00  150
 15  \w    -26.00  13.00   0.50    0.31    --  -47.57  19.00  60.00   78
 16  \w    -51.00 -15.00   0.50    1.24    --  -91.07  45.00   0.00   72
 17  \w    -50.00 -21.00   0.50    1.24    --  -91.07  45.00 -30.00   58
 18  \w    -48.00 -15.00   0.50    1.24    --  -91.07  45.00 -90.00   66
 19  \w    -51.00 -23.00   0.50    1.24    --  -91.07  45.00-150.00   56
 20  \w    -50.00 -15.00   0.50    1.24    --  -91.07  45.00 -60.00   70
 21  \w     53.00 100.00   0.50    1.24    --  107.67-111.00 -39.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1251048000
_diffrn_orient_matrix_UB_12      0.0361810000
_diffrn_orient_matrix_UB_13      0.0094215000
_diffrn_orient_matrix_UB_21      0.0164289000
_diffrn_orient_matrix_UB_22      0.0334795000
_diffrn_orient_matrix_UB_23      -0.0589457000
_diffrn_orient_matrix_UB_31      -0.0254714000
_diffrn_orient_matrix_UB_32      0.1994085000
_diffrn_orient_matrix_UB_33      0.0082091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.887
_diffrn_reflns_theta_min         3.458
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.6138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             2268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06131h2.cif
_cod_data_source_block           pgw250010_fa
_cod_database_code               7251732
_chemical_oxdiff_formula         'C13 H11 N3 O2'
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.869
_diffrn_oxdiff_digest_frames
;
01ace5d79c7ba07bf20b83c4269429c6d00155429a5
;
_diffrn_oxdiff_digest_hkl
;
01e655bdaf3fed6a14aca8e677cc414536cd1f
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name pgw250010.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
;
_shelx_res_checksum              43919
_shelx_shelxl_version_number     2019/1
_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.806