High-efficiency electro-Fenton mineralization of triclosan using a novel octahedral iron(iii) complex: structure, mechanism, and performance
Rabaaoui, Nejmeddine; Guesmi, Ahlem; Jabeur, Wiem; Mhadhbi, Noureddine; Ben Hamadi, Naoufel; Khezami, Lotfi; Cherif, Mourad; Naïli, Houcine; RSC Advances 16 (2026) 19687–19701; doi:10.1039/D6RA01483F

data_7251884
_publ_section_title
;
 High-efficiency electro-Fenton mineralization of triclosan using a novel
 octahedral iron(iii) complex: structure, mechanism, and performance
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              19687
_journal_page_last               19701
_journal_paper_doi               10.1039/D6RA01483F
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C5 H16 Fe N4 O3, Cl'
_chemical_formula_sum            'C5 H16 Cl Fe N4 O3'
_chemical_formula_weight         271.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-30
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7188(3)
_cell_length_b                   11.0446(3)
_cell_length_c                   8.5086(3)
_cell_measurement_reflns_used    10232
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.9500
_cell_measurement_theta_min      5.4580
_cell_volume                     1007.29(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.898
_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    -89.00 -40.00   0.50    5.00    --   -7.98 -19.00-149.00   98
  2  \w     -3.00  73.00   0.50    5.00    --   -7.98  19.00  18.00  152
  3  \w      2.00  50.00   0.50    5.00    --    8.29-108.00  91.00   96
  4  \w    -89.00 -40.00   0.50    5.00    --   -7.98 -19.00  90.00   98
  5  \w    -21.00  32.00   0.50    5.00    --    8.29 -77.00  90.00  106
  6  \w     -7.00  39.00   0.50    5.00    --    8.29  57.00  90.00   92
  7  \w     -7.00  39.00   0.50    5.00    --    8.29  57.00-150.00   92
  8  \w    -89.00 -44.00   0.50    5.00    --   -7.98 -19.00 -60.00   90
  9  \w    -21.00  32.00   0.50    5.00    --    8.29 -77.00-120.00  106
;
_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      -0.0069487000
_diffrn_orient_matrix_UB_12      0.0477583000
_diffrn_orient_matrix_UB_13      0.0550561000
_diffrn_orient_matrix_UB_21      0.0155965000
_diffrn_orient_matrix_UB_22      -0.0401457000
_diffrn_orient_matrix_UB_23      0.0620006000
_diffrn_orient_matrix_UB_31      0.0639382000
_diffrn_orient_matrix_UB_32      0.0150369000
_diffrn_orient_matrix_UB_33      -0.0090871000
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12256
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.987
_diffrn_reflns_theta_min         5.478
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
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    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0296P)^2^+0.3075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                2444
_reflns_number_total             2510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra01483f1.cif
_cod_data_source_block           dbufe_autored
_cod_database_code               7251884
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C5 H16 Cl1 Fe1 N4 O3'
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.79(2)
 0.21(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C2(H2C,H2D), C3(H3C,H3D),
 C4(H4C,H4D), C5(H5A,H5B)
;
_shelx_res_checksum              38122
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id DBUFe
_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.724