#------------------------------------------------------------------------------
#$Date: 2026-05-16 00:56:45 +0200 (Sat 16 de May de 2026) $
#$Revision: 305975 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721030
loop_
_publ_author_name
'Maliuzhenko, Vladyslav'
'Weselski, Marek'
'Ksiazek, Maria'
'Hochdörffer, Tim'
'Wolny, Juliusz A.'
'Kusz, Joachim'
'Bronisz, Robert'
'Schünemann, Volker'
_publ_section_title
;
 A novel family of heteroleptic 1D chain spin-crossover complexes and its
 DFT modelling. How the formation of polynuclear chains modifies the
 ligand-field effects on spin transition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00320F
_journal_year                    2026
_chemical_formula_moiety
;
C22 H24 Fe N16, 2(B F4), 0.95(C H4 O)
;
_chemical_formula_sum            'C22.95 H27.8 B2 F8 Fe N16 O0.95'
_chemical_formula_weight         772.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.243(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7542(7)
_cell_length_b                   12.9367(6)
_cell_length_c                   15.6423(9)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      25.6000
_cell_measurement_theta_min      3.4010
_cell_volume                     3137.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      250(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.149
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0641
_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/[σ²(Fo²)+(0.0957P)²+8.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2408
_reflns_number_total             3210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00320f10.cif
_cod_data_source_block           4_2_rb20_145_1c_250K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22.95 H27.80 B2 F8 Fe N16 O0.95'
_cod_database_code               7721030
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.250000 0.250000 0.000000 0.0332(3) Uani 1 2 d S . P . .
N1 N 0.17978(18) 0.1638(2) -0.1122(2) 0.0365(7) Uani 1 1 d . . . . .
C2 C 0.1905(2) 0.0609(3) -0.1063(3) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.1650(3) -0.0035(3) -0.1752(3) 0.0550(11) Uani 1 1 d . . . . .
H3 H 0.175837 -0.074832 -0.169825 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1235(3) 0.0368(4) -0.2519(3) 0.0582(11) Uani 1 1 d . . . . .
H4 H 0.104611 -0.006180 -0.299922 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1100(3) 0.1413(3) -0.2574(3) 0.0519(10) Uani 1 1 d . . . . .
H5 H 0.080880 0.170923 -0.309210 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1392(2) 0.2018(3) -0.1872(3) 0.0436(9) Uani 1 1 d . . . . .
H6 H 0.130234 0.273586 -0.192034 0.052 Uiso 1 1 calc R U . . .
N11 N 0.27379(18) -0.0654(2) 0.0870(2) 0.0393(7) Uani 1 1 d . . . . .
N12 N 0.2326(2) -0.0712(3) 0.0036(2) 0.0440(8) Uani 1 1 d . . . . .
C13 C 0.2310(2) 0.0244(3) -0.0210(3) 0.0365(8) Uani 1 1 d . . . . .
N14 N 0.26835(19) 0.0912(2) 0.0406(2) 0.0368(7) Uani 1 1 d . . . . .
C15 C 0.2947(2) 0.0316(3) 0.1074(3) 0.0403(8) Uani 1 1 d . . . . .
H15 H 0.324040 0.054217 0.161810 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2966(2) -0.1585(3) 0.1380(3) 0.0457(10) Uani 1 1 d . . . . .
H16A H 0.247497 -0.206153 0.129708 0.055 Uiso 1 1 calc R U . . .
H16B H 0.310508 -0.140610 0.199775 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3738(3) -0.2108(3) 0.1105(3) 0.0533(11) Uani 1 1 d . . . . .
H17A H 0.387714 -0.274243 0.144319 0.064 Uiso 1 1 calc R U . . .
H17B H 0.359384 -0.229924 0.048961 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4497(2) -0.1414(3) 0.1240(3) 0.0463(9) Uani 1 1 d . . . . .
H18B H 0.438483 -0.082217 0.084438 0.056 Uiso 1 1 calc R U . . .
H18A H 0.459469 -0.114994 0.183654 0.056 Uiso 1 1 calc R U . . .
N21 N 0.5267(2) -0.1955(3) 0.1084(2) 0.0447(8) Uani 1 1 d . . . . .
N22 N 0.5687(3) -0.2605(3) 0.1666(3) 0.0691(13) Uani 1 1 d . . . . .
N23 N 0.6348(2) -0.2904(4) 0.1375(3) 0.0654(12) Uani 1 1 d . . . . .
N24 N 0.6379(2) -0.2444(2) 0.0616(2) 0.0372(7) Uani 1 1 d . . . . .
C25 C 0.5689(2) -0.1873(3) 0.0444(2) 0.0379(8) Uani 1 1 d . . . . .
H25 H 0.552434 -0.146911 -0.005824 0.046 Uiso 1 1 calc R U . . .
B1 B 0.4089(4) -0.0782(4) -0.1411(4) 0.0575(13) Uani 1 1 d . . . . .
F1 F 0.4874(2) -0.1187(3) -0.1450(2) 0.0962(12) Uani 1 1 d . . . . .
F2 F 0.4101(2) -0.0351(2) -0.06251(18) 0.0731(8) Uani 1 1 d . . . . .
F3 F 0.3457(3) -0.1480(3) -0.1593(3) 0.1212(16) Uani 1 1 d . . . . .
F4 F 0.3922(2) -0.0002(3) -0.2027(2) 0.0977(11) Uani 1 1 d . . . . .
O98 O 0.002(2) 0.0128(17) 0.009(3) 0.188(8) Uiso 0.475(10) 1 d D . P A -1
H98 H 0.016803 0.052542 0.050887 0.282 Uiso 0.475(10) 1 d DR U P A -1
C99 C 0.0350(10) -0.0902(13) 0.0191(14) 0.135(8) Uani 0.475(10) 1 d D . P A -1
H99A H 0.044708 -0.115565 -0.036744 0.202 Uiso 0.475(10) 1 calc R U P A -1
H99B H -0.006162 -0.134648 0.040536 0.202 Uiso 0.475(10) 1 calc R U P A -1
H99C H 0.089020 -0.090230 0.059999 0.202 Uiso 0.475(10) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Fe1 N14 180.0 . 7 ?
N14 Fe1 N24 91.26(11) . 5_655 ?
N14 Fe1 N24 88.74(11) 7 5_655 ?
N14 Fe1 N24 88.74(11) . 3_455 ?
N14 Fe1 N24 91.26(11) 7 3_455 ?
N24 Fe1 N24 180.0(2) 5_655 3_455 ?
N14 Fe1 N1 103.07(11) . 7 ?
N14 Fe1 N1 76.93(11) 7 7 ?
N24 Fe1 N1 92.18(11) 5_655 7 ?
N24 Fe1 N1 87.82(11) 3_455 7 ?
N14 Fe1 N1 76.94(11) . . ?
N14 Fe1 N1 103.06(11) 7 . ?
N24 Fe1 N1 87.83(11) 5_655 . ?
N24 Fe1 N1 92.17(11) 3_455 . ?
N1 Fe1 N1 180.0 7 . ?
C6 N1 C2 117.6(3) . . ?
C6 N1 Fe1 127.6(3) . . ?
C2 N1 Fe1 114.1(2) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C13 114.5(3) . . ?
C3 C2 C13 123.1(4) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 122.7(4) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C15 N11 N12 110.0(3) . . ?
C15 N11 C16 128.8(3) . . ?
N12 N11 C16 120.9(3) . . ?
C13 N12 N11 102.5(3) . . ?
N12 C13 N14 114.6(3) . . ?
N12 C13 C2 124.6(4) . . ?
N14 C13 C2 120.8(3) . . ?
C15 N14 C13 103.2(3) . . ?
C15 N14 Fe1 143.7(3) . . ?
C13 N14 Fe1 112.5(2) . . ?
N14 C15 N11 109.7(4) . . ?
N14 C15 H15 125.2 . . ?
N11 C15 H15 125.2 . . ?
N11 C16 C17 110.2(3) . . ?
N11 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N11 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.9(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N21 C18 C17 111.1(3) . . ?
N21 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N21 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
H18B C18 H18A 108.0 . . ?
C25 N21 N22 108.6(3) . . ?
C25 N21 C18 130.0(3) . . ?
N22 N21 C18 121.2(3) . . ?
N23 N22 N21 106.7(3) . . ?
N22 N23 N24 110.2(3) . . ?
C25 N24 N23 106.0(3) . . ?
C25 N24 Fe1 130.2(3) . 3_545 ?
N23 N24 Fe1 123.0(2) . 3_545 ?
N21 C25 N24 108.4(3) . . ?
N21 C25 H25 125.8 . . ?
N24 C25 H25 125.8 . . ?
F3 B1 F2 111.3(5) . . ?
F3 B1 F1 112.4(5) . . ?
F2 B1 F1 109.7(5) . . ?
F3 B1 F4 107.5(5) . . ?
F2 B1 F4 107.6(4) . . ?
F1 B1 F4 108.2(4) . . ?
C99 O98 H98 116.4 . . ?
O98 C99 H99A 109.5 . . ?
O98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N14 2.154(3) . ?
Fe1 N14 2.154(3) 7 ?
Fe1 N24 2.158(3) 5_655 ?
Fe1 N24 2.158(3) 3_455 ?
Fe1 N1 2.204(3) 7 ?
Fe1 N1 2.204(3) . ?
N1 C6 1.327(5) . ?
N1 C2 1.342(5) . ?
C2 C3 1.365(6) . ?
C2 C13 1.452(5) . ?
C3 C4 1.363(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.360(6) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
N11 C15 1.322(5) . ?
N11 N12 1.351(5) . ?
N11 C16 1.454(5) . ?
N12 C13 1.293(5) . ?
C13 N14 1.349(5) . ?
N14 C15 1.306(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.519(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.481(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N21 1.458(5) . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
N21 C25 1.302(5) . ?
N21 N22 1.327(5) . ?
N22 N23 1.268(5) . ?
N23 N24 1.336(5) . ?
N24 C25 1.302(4) . ?
C25 H25 0.9400 . ?
B1 F3 1.336(6) . ?
B1 F2 1.347(6) . ?
B1 F1 1.354(6) . ?
B1 F4 1.388(7) . ?
O98 C99 1.430(2) . ?
O98 H98 0.8300 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 3.2(5) . . . . ?
Fe1 N1 C2 C3 -168.2(3) . . . . ?
C6 N1 C2 C13 -176.7(3) . . . . ?
Fe1 N1 C2 C13 11.9(4) . . . . ?
N1 C2 C3 C4 -3.1(7) . . . . ?
C13 C2 C3 C4 176.8(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C2 N1 C6 C5 -1.2(6) . . . . ?
Fe1 N1 C6 C5 168.9(3) . . . . ?
C4 C5 C6 N1 -0.9(7) . . . . ?
C15 N11 N12 C13 -0.3(4) . . . . ?
C16 N11 N12 C13 -174.4(3) . . . . ?
N11 N12 C13 N14 0.1(4) . . . . ?
N11 N12 C13 C2 -177.9(3) . . . . ?
N1 C2 C13 N12 166.2(3) . . . . ?
C3 C2 C13 N12 -13.6(6) . . . . ?
N1 C2 C13 N14 -11.6(5) . . . . ?
C3 C2 C13 N14 168.5(4) . . . . ?
N12 C13 N14 C15 0.1(4) . . . . ?
C2 C13 N14 C15 178.2(3) . . . . ?
N12 C13 N14 Fe1 -173.2(2) . . . . ?
C2 C13 N14 Fe1 4.9(4) . . . . ?
C13 N14 C15 N11 -0.3(4) . . . . ?
Fe1 N14 C15 N11 169.2(3) . . . . ?
N12 N11 C15 N14 0.4(4) . . . . ?
C16 N11 C15 N14 173.9(3) . . . . ?
C15 N11 C16 C17 -97.7(5) . . . . ?
N12 N11 C16 C17 75.3(4) . . . . ?
N11 C16 C17 C18 60.5(5) . . . . ?
C16 C17 C18 N21 172.6(3) . . . . ?
C17 C18 N21 C25 107.9(5) . . . . ?
C17 C18 N21 N22 -76.9(5) . . . . ?
C25 N21 N22 N23 0.0(6) . . . . ?
C18 N21 N22 N23 -176.2(4) . . . . ?
N21 N22 N23 N24 1.2(6) . . . . ?
N22 N23 N24 C25 -1.9(6) . . . . ?
N22 N23 N24 Fe1 168.5(3) . . . 3_545 ?
N22 N21 C25 N24 -1.2(5) . . . . ?
C18 N21 C25 N24 174.6(4) . . . . ?
N23 N24 C25 N21 1.8(5) . . . . ?
Fe1 N24 C25 N21 -167.6(3) 3_545 . . . ?
