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_7720090
_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         'C27 H31 Cl2 Fe N7 S2'
_chemical_formula_sum            'C27 H31 Cl2 Fe N7 S2'
_chemical_formula_weight         644.46
_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
;
2026-02-02 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.919(4)
_cell_length_b                   13.594(4)
_cell_length_c                   14.602(3)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      19.8840
_cell_measurement_theta_min      2.1390
_cell_volume                     2953.9(13)
_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      130(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1709
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.388
_diffrn_reflns_theta_max         20.388
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41029
_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            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.3148
_refine_ls_R_factor_gt           0.2011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1716P)^2^+527.1172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4073
_refine_ls_wR_factor_ref         0.5202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                720
_reflns_number_total             1467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03074a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720089--7720090.cif.'
_cod_original_cell_volume        2954.0(13)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7720090
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.934
_oxdiff_exptl_absorpt_empirical_full_min 0.672
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              26341
_shelx_hkl_checksum              86588