From structure to function: a one-dimensional palladium(ii) hybrid for real-sample hydroquinone detection
Bougossa, Sarra; Ben Hamadi, Naoufel; Wannassi, Jassem; Mhadhbi, Noureddine; Erwann, Jeanneau; Guesmi, Ahlem; Khezami, Lotfi; Barhoumi, Houcine; Naïli, Houcine; RSC Advances 16 (2026) 9530–9546; doi:10.1039/D5RA08631K

data_7251617
_publ_section_title
;
 From structure to function: a one-dimensional palladium(ii) hybrid for
 real-sample hydroquinone detection
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              9530
_journal_page_last               9546
_journal_paper_doi               10.1039/D5RA08631K
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'Cl3 H2 O Pd, C4 H7 N2'
_chemical_formula_sum            'C4 H9 Cl3 N2 O Pd'
_chemical_formula_weight         313.88
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-03
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-08-23 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.084(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0007(2)
_cell_length_b                   14.7508(4)
_cell_length_c                   7.4059(2)
_cell_measurement_reflns_used    14845
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1240
_cell_measurement_theta_min      5.5230
_cell_volume                     980.77(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.863
_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     -4.00  45.00   0.50    0.23    --    8.45 -99.00 120.00   98
  2  \w     -4.00  45.00   0.50    0.23    --    8.45 -99.00  30.00   98
  3  \w     -4.00  25.00   0.50    0.23    --    8.45 -99.00   0.00   58
  4  \w     -4.00  45.00   0.50    0.23    --    8.45 -99.00-150.00   98
  5  \w     -4.00  45.00   0.50    0.23    --    8.45 -99.00 -90.00   98
  6  \w     -7.00  39.00   0.50    0.23    --    8.45  57.00 -90.00   92
  7  \w     -7.00  39.00   0.50    0.23    --    8.45  57.00 -30.00   92
  8  \w    -89.00 -40.00   0.50    0.23    --   -8.13 -19.00 120.00   98
  9  \w    -60.00   8.00   0.50    0.23    --   -8.13 -57.00 150.00  136
 10  \w    -86.00   6.00   0.50    0.23    --   -8.13 -51.00  -8.00  184
 11  \w    -89.00 -40.00   0.50    0.23    --   -8.13 -19.00  60.00   98
 12  \w    -24.00  73.00   0.50    0.23    --   -8.13  38.00  90.00  194
 13  \w    -22.00  70.00   0.50    0.23    --   -8.13  51.00 137.00  184
 14  \w    -24.00  39.00   0.50    0.23    --   -8.13  57.00 -30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446915000
_diffrn_orient_matrix_UB_12      -0.0132224000
_diffrn_orient_matrix_UB_13      -0.0705889000
_diffrn_orient_matrix_UB_21      -0.0594157000
_diffrn_orient_matrix_UB_22      -0.0269305000
_diffrn_orient_matrix_UB_23      -0.0384307000
_diffrn_orient_matrix_UB_31      -0.0268933000
_diffrn_orient_matrix_UB_32      0.0375650000
_diffrn_orient_matrix_UB_33      -0.0524445000
_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  0.0916
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14007
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.208
_diffrn_reflns_theta_min         5.393
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
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    2.126
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0655P)^2^+0.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2320
_reflns_number_total             2517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08631k2.cif
_cod_data_source_block           impd_autored
_cod_database_code               7251617
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C4 H9 Cl3 N2 O1 Pd1'
_shelx_estimated_absorpt_t_max   0.652
_shelx_estimated_absorpt_t_min   0.301
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              34297
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id IMPd
_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.807