The single-crystal to single-crystal transformation in pentagonal bipyramidal Fe(II) complex with N 3 S 2 chelating ligand: switching on single-ion magnet properties via axial ligand substitution †
Zorina, Leokadiya; Simonov, Sergey Vladimirovich; Sasnovskaya, Valentina D.; Blagov, Maxim Andreevich; Korchagin, Denis V.; Zhidkov, Michael V.; Dmitriev, Alexey I.; Khramov, Evgeny; Yagubskii, Eduard Borisovich; Dalton Transactions  (2026) –; doi:10.1039/D5DT03074A

data_7720089
_publ_section_title
;
 Single-crystal to single-crystal transformation in a pentagonal
 bipyramidal Fe(II) complex with a N<sub>3</sub>S<sub>2</sub> chelating
 ligand: switching on single-ion magnet properties <i>via</i> axial ligand
 substitution.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5608
_journal_page_last               5621
_journal_paper_doi               10.1039/d5dt03074a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C29 H39 Fe N7 O2 S2, C H4 O, 2(Cl)'
_chemical_formula_sum            'C30 H43 Cl2 Fe N7 O3 S2'
_chemical_formula_weight         740.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-24 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.352(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6908(6)
_cell_length_b                   15.3445(5)
_cell_length_c                   17.0465(7)
_cell_measurement_reflns_used    6318
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.7530
_cell_measurement_theta_min      2.5770
_cell_volume                     3453.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection       'EXPO (STOE, 1999)'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7809
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_min         2.035
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00101(12)
_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   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+7.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3210
_reflns_number_total             4037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03074a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720089--7720090.cif.'
_cod_original_cell_volume        3453.3(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7720089
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.870
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              15914
_shelx_hkl_checksum              42765