Influence of a spin crossover iron(iii) complex on the detection of phenylenediamines of graphene-modified screen printed electrodes
Ali, Basharat; Boonprab, Theerapoom; Thammasangwan, Warisa; Kaewmorakot, Sittipong; Karuwan, Chanpen; Tuantranont, Adisorn; Chastanet, Guillaume; Harding, David J.; Harding, Phimphaka; RSC Advances 15 (2025) 20760–20769; doi:10.1039/D5RA00457H

data_7250570
_publ_section_title
;
 Influence of a spin crossover iron(iii) complex on the detection of
 phenylenediamines of graphene-modified screen printed electrodes
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              20760
_journal_page_last               20769
_journal_paper_doi               10.1039/D5RA00457H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'C22 H28 Fe I2 N4 O2, C N S, 0.5(O), 0.3(C H2 Cl2)'
_chemical_formula_sum            'C23.3 H28.6 Cl0.6 Fe I2 N5 O2.5 S'
_chemical_formula_weight         781.69
_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
_audit_creation_date             2025-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-19 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.240(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9536(6)
_cell_length_b                   28.9081(17)
_cell_length_c                   10.6554(6)
_cell_measurement_reflns_used    11945
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2894.7(3)
_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)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19957
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3323
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra00457h2.cif
_cod_data_source_block           wt54150k
_cod_original_formula_sum        'C23.30 H28.60 Cl0.60 Fe I2 N5 O2.50 S'
_cod_database_code               7250570
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.766
_olex2_refinement_description
;
1. Others
 Fixed Sof: S1(0.6) N6(0.6) C30(0.6) O3(0.5) Cl1(0.3) Cl2(0.3) C32(0.3)
 H32A(0.3) H32B(0.3) S2(0.4) N7(0.4) C31(0.4)
 Fixed X: H32A(0.165421) H32B(0.04127)
 Fixed Y: H32A(-0.023272) H32B(-0.05676)
 Fixed Z: H32A(0.53723) H32B(0.450901)
2.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4)
;
_shelx_res_checksum              32743
_olex2_submission_special_instructions 'No special instructions were received'