#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:04:48 +0200 (Tue, 05 May 2026) $
#$Revision: 305795 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251766.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_7251766
loop_
_publ_author_name
'Zhang, Minghui'
'Heinemann, Frank W.'
'Khusniyarov, Marat M.'
_publ_section_title
;
 Spin-crossover iron(ii) complexes featuring boronic acid and boronic
 ester groups: synthesis and magnetic properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2355
_journal_page_last               2363
_journal_paper_doi               10.1039/D6CE00062B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C22 H20 B2 Fe N10 O4, 2(Cl O4), 0.27(H2 O)'
_chemical_formula_sum            'C22 H20.55 B2 Cl2 Fe N10 O12.27'
_chemical_formula_weight         769.80
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-10-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.515(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6294(15)
_cell_length_b                   9.8872(6)
_cell_length_c                   15.7450(12)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.21
_cell_volume                     2867.4(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9538.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             1563
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0289
_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/[σ²(Fo²)+(0.0266P)²+5.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3917
_reflns_number_total             4385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00062b2.cif
_cod_data_source_block           mmk1905
_cod_depositor_comments
'Adding full bibliography for 7251766--7251769.cif.'
_cod_database_code               7251766
_shelx_shelxl_version_number     2018/3
_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_max   0.910
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(O100)=0.5*FVAR(2)
 Sof(H100)=FVAR(1)
3.a Riding coordinates:
 O100(H100)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.500000 0.33707(3) 0.250000 0.01074(6) Uani 1 2 d S T P . .
O1 O 0.85555(6) 0.64762(12) 0.60650(8) 0.0207(2) Uani 1 1 d . . . . .
H1 H 0.8454(13) 0.664(2) 0.5554(19) 0.031 Uiso 1 1 d R . . . .
O2 O 0.84727(6) 0.51834(12) 0.71960(8) 0.0208(2) Uani 1 1 d . . . . .
H2 H 0.8212(12) 0.469(2) 0.7288(17) 0.031 Uiso 1 1 d R . . . .
N1 N 0.52691(6) 0.49341(12) 0.18085(8) 0.0140(2) Uani 1 1 d . . . . .
N2 N 0.59558(6) 0.54506(12) 0.24496(8) 0.0137(2) Uani 1 1 d . . . . .
N3 N 0.61264(6) 0.38236(11) 0.35983(8) 0.0119(2) Uani 1 1 d . . . . .
N4 N 0.61251(6) 0.21111(11) 0.45683(8) 0.0120(2) Uani 1 1 d . . . . .
N5 N 0.54421(6) 0.18276(12) 0.36948(8) 0.0136(2) Uani 1 1 d . . . . .
B1 B 0.81897(8) 0.55086(16) 0.61909(11) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.49486(7) 0.56723(15) 0.09441(10) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.446171 0.555029 0.035398 0.022 Uiso 1 1 calc R . . . .
C2 C 0.54240(8) 0.66581(16) 0.10163(12) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.532460 0.730439 0.050222 0.027 Uiso 1 1 calc R . . . .
C3 C 0.60613(8) 0.64889(15) 0.19859(11) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.649402 0.699991 0.227769 0.024 Uiso 1 1 calc R . . . .
C4 C 0.64175(7) 0.48922(13) 0.34555(10) 0.0123(2) Uani 1 1 d . . . . .
C5 C 0.70902(7) 0.54229(14) 0.42363(10) 0.0140(2) Uani 1 1 d . . . . .
H5 H 0.729028 0.616661 0.410140 0.017 Uiso 1 1 calc R . . . .
C6 C 0.74652(7) 0.48308(13) 0.52280(10) 0.0131(2) Uani 1 1 d . . . . .
C7 C 0.71627(7) 0.36951(13) 0.53745(10) 0.0135(2) Uani 1 1 d . . . . .
H7 H 0.740834 0.325570 0.603274 0.016 Uiso 1 1 calc R . . . .
C8 C 0.64957(7) 0.32310(13) 0.45331(10) 0.0115(2) Uani 1 1 d . . . . .
C9 C 0.63318(7) 0.11960(14) 0.53431(10) 0.0139(2) Uani 1 1 d . . . . .
H9 H 0.678015 0.118170 0.601550 0.017 Uiso 1 1 calc R . . . .
C10 C 0.57686(7) 0.03011(14) 0.49656(10) 0.0158(2) Uani 1 1 d . . . . .
H10 H 0.574601 -0.045192 0.532058 0.019 Uiso 1 1 calc R . . . .
C11 C 0.52299(7) 0.07326(14) 0.39398(10) 0.0152(2) Uani 1 1 d . . . . .
H11 H 0.477466 0.029755 0.348354 0.018 Uiso 1 1 calc R . . . .
Cl1 Cl 0.82317(2) 0.22096(3) 0.83787(2) 0.01362(7) Uani 1 1 d . . . . .
O11 O 0.78382(6) 0.34564(11) 0.78876(9) 0.0222(2) Uani 1 1 d . . . . .
O12 O 0.89631(6) 0.23351(12) 0.86892(9) 0.0225(2) Uani 1 1 d . . . . .
O13 O 0.82301(7) 0.19979(13) 0.92898(9) 0.0286(3) Uani 1 1 d . . . . .
O14 O 0.78708(6) 0.11058(13) 0.76684(10) 0.0303(3) Uani 1 1 d . . . . .
O100 O 1.000000 0.7071(8) 0.750000 0.052(3) Uani 0.274(8) 2 d S T P . .
H100 H 0.991400 0.772608 0.804000 0.078 Uiso 0.274(8) 1 d R . . . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 89.24(6) . 2_655 ?
N3 Fe1 N1 72.93(4) 2_655 2_655 ?
N3 Fe1 N1 72.93(4) . . ?
N3 Fe1 N1 89.73(4) . 2_655 ?
N3 Fe1 N1 89.73(4) 2_655 . ?
N3 Fe1 N3 155.81(6) . 2_655 ?
N3 Fe1 N5 125.67(4) 2_655 . ?
N3 Fe1 N5 73.29(4) . . ?
N3 Fe1 N5 125.67(4) . 2_655 ?
N3 Fe1 N5 73.29(4) 2_655 2_655 ?
N5 Fe1 N1 144.60(4) 2_655 2_655 ?
N5 Fe1 N1 100.88(4) 2_655 . ?
N5 Fe1 N1 100.88(4) . 2_655 ?
N5 Fe1 N1 144.60(4) . . ?
N5 Fe1 N5 90.31(6) 2_655 . ?
B1 O1 H1 120.2(19) . . ?
B1 O2 H2 115.9(15) . . ?
N2 N1 Fe1 115.14(8) . . ?
C1 N1 Fe1 139.43(9) . . ?
C1 N1 N2 105.13(11) . . ?
N1 N2 C4 117.79(11) . . ?
C3 N2 N1 111.37(11) . . ?
C3 N2 C4 130.80(11) . . ?
C4 N3 Fe1 120.28(8) . . ?
C4 N3 C8 118.73(11) . . ?
C8 N3 Fe1 119.28(9) . . ?
N5 N4 C8 118.02(10) . . ?
C9 N4 N5 111.19(11) . . ?
C9 N4 C8 130.78(11) . . ?
N4 N5 Fe1 114.17(8) . . ?
C11 N5 Fe1 139.83(9) . . ?
C11 N5 N4 105.16(10) . . ?
O1 B1 O2 115.09(12) . . ?
O1 B1 C6 122.42(12) . . ?
O2 B1 C6 122.46(13) . . ?
N1 C1 H1A 124.4 . . ?
N1 C1 C2 111.18(12) . . ?
C2 C1 H1A 124.4 . . ?
C1 C2 H2A 127.3 . . ?
C3 C2 C1 105.41(12) . . ?
C3 C2 H2A 127.3 . . ?
N2 C3 C2 106.91(12) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 N2 112.61(11) . . ?
N3 C4 C5 123.06(12) . . ?
C5 C4 N2 124.26(12) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.13(12) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 B1 120.41(12) . . ?
C5 C6 C7 118.73(12) . . ?
C7 C6 B1 120.68(11) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.21(12) . . ?
C8 C7 H7 120.9 . . ?
N3 C8 N4 112.51(11) . . ?
N3 C8 C7 123.07(12) . . ?
C7 C8 N4 124.41(11) . . ?
N4 C9 H9 126.6 . . ?
N4 C9 C10 106.90(11) . . ?
C10 C9 H9 126.6 . . ?
C9 C10 H10 127.2 . . ?
C9 C10 C11 105.58(12) . . ?
C11 C10 H10 127.2 . . ?
N5 C11 C10 111.17(12) . . ?
N5 C11 H11 124.4 . . ?
C10 C11 H11 124.4 . . ?
O12 Cl1 O11 109.72(7) . . ?
O12 Cl1 O13 109.92(7) . . ?
O13 Cl1 O11 107.19(7) . . ?
O14 Cl1 O11 109.64(7) . . ?
O14 Cl1 O12 110.76(7) . . ?
O14 Cl1 O13 109.53(8) . . ?
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 N1 2.1716(11) 2_655 ?
Fe1 N1 2.1716(12) . ?
Fe1 N3 2.1370(11) . ?
Fe1 N3 2.1370(11) 2_655 ?
Fe1 N5 2.1635(11) 2_655 ?
Fe1 N5 2.1636(11) . ?
O1 H1 0.72(2) . ?
O1 B1 1.3527(19) . ?
O2 H2 0.84(2) . ?
O2 B1 1.3567(18) . ?
N1 N2 1.3681(15) . ?
N1 C1 1.3283(17) . ?
N2 C3 1.3589(17) . ?
N2 C4 1.4079(16) . ?
N3 C4 1.3316(17) . ?
N3 C8 1.3338(16) . ?
N4 N5 1.3745(14) . ?
N4 C8 1.4094(16) . ?
N4 C9 1.3648(16) . ?
N5 C11 1.3292(17) . ?
B1 C6 1.5962(19) . ?
C1 H1A 0.9500 . ?
C1 C2 1.406(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.371(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3892(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.4006(18) . ?
C6 C7 1.4021(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3859(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3712(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.4103(18) . ?
C11 H11 0.9500 . ?
Cl1 O11 1.4528(11) . ?
Cl1 O12 1.4330(11) . ?
Cl1 O13 1.4518(12) . ?
Cl1 O14 1.4309(11) . ?
O100 H100 1.1717 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl1 0.84(2) 2.98(2) 3.6865(12) 143.0(19) . yes
O2 H2 O11 0.84(2) 2.01(2) 2.8250(16) 165(2) . yes
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
Fe1 N1 N2 C3 -175.40(10) . . . . ?
Fe1 N1 N2 C4 2.42(15) . . . . ?
Fe1 N1 C1 C2 173.40(12) . . . . ?
Fe1 N3 C4 N2 -12.33(15) . . . . ?
Fe1 N3 C4 C5 164.96(10) . . . . ?
Fe1 N3 C8 N4 15.28(14) . . . . ?
Fe1 N3 C8 C7 -163.48(10) . . . . ?
Fe1 N5 C11 C10 -168.11(11) . . . . ?
O1 B1 C6 C5 -14.7(2) . . . . ?
O1 B1 C6 C7 170.28(13) . . . . ?
O2 B1 C6 C5 163.48(13) . . . . ?
O2 B1 C6 C7 -11.6(2) . . . . ?
N1 N2 C3 C2 0.28(17) . . . . ?
N1 N2 C4 N3 6.08(17) . . . . ?
N1 N2 C4 C5 -171.17(12) . . . . ?
N1 C1 C2 C3 -0.28(19) . . . . ?
N2 N1 C1 C2 0.44(17) . . . . ?
N2 C4 C5 C6 174.66(12) . . . . ?
N3 C4 C5 C6 -2.3(2) . . . . ?
N4 N5 C11 C10 0.02(15) . . . . ?
N4 C9 C10 C11 0.28(15) . . . . ?
N5 N4 C8 N3 -3.56(16) . . . . ?
N5 N4 C8 C7 175.18(12) . . . . ?
N5 N4 C9 C10 -0.28(15) . . . . ?
B1 C6 C7 C8 173.61(12) . . . . ?
C1 N1 N2 C3 -0.44(16) . . . . ?
C1 N1 N2 C4 177.37(12) . . . . ?
C1 C2 C3 N2 0.00(18) . . . . ?
C3 N2 C4 N3 -176.61(14) . . . . ?
C3 N2 C4 C5 6.1(2) . . . . ?
C4 N2 C3 C2 -177.17(14) . . . . ?
C4 N3 C8 N4 -179.59(11) . . . . ?
C4 N3 C8 C7 1.65(19) . . . . ?
C4 C5 C6 B1 -172.15(12) . . . . ?
C4 C5 C6 C7 3.00(19) . . . . ?
C5 C6 C7 C8 -1.54(18) . . . . ?
C6 C7 C8 N3 -0.84(19) . . . . ?
C6 C7 C8 N4 -179.46(12) . . . . ?
C8 N3 C4 N2 -177.31(11) . . . . ?
C8 N3 C4 C5 -0.03(19) . . . . ?
C8 N4 N5 Fe1 -9.06(14) . . . . ?
C8 N4 N5 C11 179.30(11) . . . . ?
C8 N4 C9 C10 -179.28(13) . . . . ?
C9 N4 N5 Fe1 171.80(8) . . . . ?
C9 N4 N5 C11 0.16(14) . . . . ?
C9 N4 C8 N3 175.38(13) . . . . ?
C9 N4 C8 C7 -5.9(2) . . . . ?
C9 C10 C11 N5 -0.19(16) . . . . ?
