"Inverted" hysteresis in a bilayer Fe(II) spin crossover system.
Tołoczko, Aleksandra; Kaźmierczak, Marcin; Maliuzhenko, Vladyslav; Siczek, Miłosz; Weselski, Marek; Bronisz, Robert; Chemical communications (Cambridge, England) 62 (2026) 6110–6113; doi:10.1039/d6cc00357e

data_7135406
_publ_section_title
;
 "Inverted" hysteresis in a bilayer Fe(II) spin crossover system.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6110
_journal_page_last               6113
_journal_paper_doi               10.1039/d6cc00357e
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C25 H44 N6 O2'
_chemical_formula_sum            'C25 H44 N6 O2'
_chemical_formula_weight         460.66
_chemical_melting_point          ?
_chemical_name_systematic
'1,3-di(1H-1,2,3-triazol-1-yl)propan-2-yl stearate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.73(3)
_cell_angle_beta                 88.55(3)
_cell_angle_gamma                74.99(4)
_cell_formula_units_Z            2
_cell_length_a                   5.376(2)
_cell_length_b                   8.035(3)
_cell_length_c                   31.164(8)
_cell_measurement_reflns_used    4605
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      71.7740
_cell_measurement_theta_min      2.8320
_cell_volume                     1296.6(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.42a 64-bit (release 17-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_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     37.00  98.00   0.50    1.00    --   61.49  15.00  90.00  122
  2  \w     38.00  68.00   0.50    1.00    --   61.49  15.00 -60.00   60
  3  \w     43.00  97.00   0.50    1.00    --   61.49  15.00  30.00  108
  4  \w     71.00 101.00   0.50    1.00    --   61.49  15.00 -30.00   60
  5  \w     75.00 102.00   0.50    1.00    --   61.49  15.00 -60.00   54
  6  \w     37.00  64.00   0.50    1.00    --   61.49  15.00 -30.00   54
  7  \w     42.00 105.00   0.50    1.00    --   74.93   0.00  60.00  126
  8  \w     43.00 105.00   0.50    1.00    --   74.93   0.00 -60.00  124
  9  \w     42.00 102.00   0.50    1.00    --   61.49  15.00-180.00  120
 10  \w     42.00 104.00   0.50    1.00    --   74.93   0.00-180.00  124
 11  \w     43.00 100.00   0.50    1.00    --   61.49  15.00-120.00  114
 12  \w    -79.00 -53.00   0.50    1.00    --  -64.57 126.00 -60.00   52
 13  \w    -71.00 -36.00   0.50    1.00    --  -64.57 126.00-120.00   70
 14  \w    -94.00 -34.00   0.50    1.00    --  -71.19 126.00-180.00  120
 15  \w    -66.00 -41.00   0.50    1.00    --  -71.19 126.00 -90.00   50
 16  \w    -93.00 -34.00   0.50    1.00    --  -71.19 126.00   0.00  118
 17  \w    -94.00 -35.00   0.50    1.00    --  -71.19 126.00 -60.00  118
 18  \w    -95.00 -35.00   0.50    1.00    --  -71.19 126.00  60.00  120
 19  \w    -57.00 -32.00   0.50    1.00    --  -71.19 126.00  90.00   50
 20  \w    -95.00 -35.00   0.50    1.00    --  -71.19 126.00 120.00  120
 21  \w    -95.00 -70.00   0.50    1.00    --  -71.19 126.00  90.00   50
 22  \w    -70.00 -44.00   0.50    1.00    --  -77.85 126.00  90.00   52
 23  \w   -102.00 -76.00   0.50    1.00    --  -77.85 126.00  90.00   52
 24  \w   -102.00 -48.00   0.50    1.00    --  -77.85 126.00 -30.00  108
 25  \w    -66.00 -40.00   0.50    1.00    --  -76.00 125.00  -4.32   52
 26  \w    -99.00 -73.00   0.50    1.00    --  -76.00 124.00 151.05   52
 27  \w   -102.00 -44.00   0.50    1.00    --  -77.85 126.00-120.00  116
 28  \w   -102.00 -52.00   0.50    1.00    --  -77.85 126.00-180.00  100
 29  \w     46.00  98.00   0.50    1.00    --   76.54-120.00-161.03  104
 30  \w     42.00  68.00   0.50    1.00    --   76.54-129.00 -56.00   52
 31  \w     77.00 102.00   0.50    1.00    --   76.54-129.00 -56.00   50
 32  \w     47.00  96.00   0.50    1.00    --   71.73-126.00 -60.00   98
 33  \w     40.00  99.00   0.50    1.00    --   74.93-126.00   0.00  118
 34  \w     73.00  99.00   0.50    1.00    --   74.93-126.00  30.00   52
 35  \w     70.00  96.00   0.50    1.00    --   71.73-126.00  60.00   52
 36  \w     69.00  95.00   0.50    1.00    --   71.73-126.00 120.00   52
 37  \w     72.00  99.00   0.50    1.00    --   74.93-126.00 150.00   54
 38  \w     40.00  67.00   0.50    1.00    --   74.93-126.00 150.00   54
 39  \w     25.00  63.00   0.50    1.00    --   61.49-126.00 120.00   76
 40  \w     46.00  99.00   0.50    1.00    --   74.93-126.00 120.00  106
 41  \w     73.00  99.00   0.50    1.00    --   74.93-126.00  90.00   52
 42  \w     51.00  96.00   0.50    1.00    --   71.73-126.00  30.00   90
 43  \w     43.00  99.00   0.50    1.00    --   74.93-126.00-120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0544973000
_diffrn_orient_matrix_UB_12      0.1469235000
_diffrn_orient_matrix_UB_13      -0.0303504000
_diffrn_orient_matrix_UB_21      -0.2129023000
_diffrn_orient_matrix_UB_22      0.1319648000
_diffrn_orient_matrix_UB_23      0.0226292000
_diffrn_orient_matrix_UB_31      0.1993209000
_diffrn_orient_matrix_UB_32      0.0243775000
_diffrn_orient_matrix_UB_33      0.0320025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20255
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.123
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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            'clear colourless'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+0.3932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3937
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00357e2.cif
_cod_data_source_block           42es10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7135405--7135407.cif.
;
_cod_original_cell_volume        1296.7(8)
_cod_database_code               7135406
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C102(H102)
2.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C103(H10C,H10D), C123(H12A,H12B), C124(H12C,H12D), C125(H12E,
 H12F), C126(H12G,H12H), C127(H12I,H12J), C128(H12K,H12L), C129(H12M,H12N),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,H13P), C138(H13Q,H13R)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C139(H13S,H13T,H13U)
;
_shelx_res_checksum              57588
_shelx_hkl_checksum              41989
_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.695