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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237018.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_7237018
loop_
_publ_author_name
'Hang, Hao'
'Fei, Bin'
'Chen, Xiu Qin'
'Tong, Ming Liang'
'Ksenofontov, Vadim'
'Gural'skiy, Il’ya A.'
'Bao, Xin'
_publ_section_title
;
 Multiple spin phases in a switchable Fe(ii) complex: polymorphism and
 symmetry breaking effects
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3352
_journal_paper_doi               10.1039/C7TC05111E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C18 H16 Br2 Fe N10'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.334(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3713(8)
_cell_length_b                   7.8546(7)
_cell_length_c                   18.749(2)
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.86
_cell_volume                     1076.66(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5923
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         2.861
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0579
_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)+(0.0221P)²+2.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1395
_reflns_number_total             1955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc05111e2.cif
_cod_data_source_block           gama-298K
_cod_original_cell_volume        1076.64(19)
_cod_database_code               7237018
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Br1 Br 0.19134(9) 0.35840(10) 0.48643(4) 0.0464(2) Uani 1 1 d . . .
Fe1 Fe 0.7500 0.29001(15) 0.7500 0.0245(3) Uani 1 2 d S T P
N4 N 1.1539(8) 0.6127(8) 0.6534(3) 0.0488(16) Uani 1 1 d . . .
N2 N 0.9016(6) 0.0726(6) 0.7096(3) 0.0288(12) Uani 1 1 d . . .
H2 H 1.0200 0.0580 0.7393 0.035 Uiso 1 1 calc R . .
N1 N 0.6417(6) 0.2625(6) 0.6342(2) 0.0261(11) Uani 1 1 d . . .
C9 C 1.2358(8) 0.7578(9) 0.6656(3) 0.0331(15) Uani 1 1 d . . .
N3 N 0.9567(7) 0.4586(7) 0.7260(3) 0.0396(14) Uani 1 1 d . . .
N5 N 1.3132(8) 0.8843(8) 0.6696(3) 0.0510(16) Uani 1 1 d . . .
C4 C 0.7108(8) 0.1589(8) 0.5217(3) 0.0363(16) Uani 1 1 d . . .
H4 H 0.7933 0.1066 0.4951 0.044 Uiso 1 1 calc R . .
C1 C 0.4800(8) 0.3174(7) 0.6018(3) 0.0293(15) Uani 1 1 d . . .
H1 H 0.4010 0.3742 0.6286 0.035 Uiso 1 1 calc R . .
C8 C 1.0506(8) 0.5378(8) 0.6950(4) 0.0313(15) Uani 1 1 d . . .
C5 C 0.7550(8) 0.1797(7) 0.5945(3) 0.0281(14) Uani 1 1 d . . .
C2 C 0.4288(8) 0.2914(8) 0.5295(3) 0.0293(14) Uani 1 1 d . . .
C7 C 0.7871(8) -0.0799(8) 0.7145(3) 0.0363(16) Uani 1 1 d . . .
H7A H 0.8595 -0.1816 0.7102 0.044 Uiso 1 1 calc R . .
H7B H 0.6869 -0.0797 0.6755 0.044 Uiso 1 1 calc R . .
C3 C 0.5459(8) 0.2146(8) 0.4882(3) 0.0360(16) Uani 1 1 d . . .
H3 H 0.5141 0.2009 0.4389 0.043 Uiso 1 1 calc R . .
C6 C 0.9286(8) 0.1102(8) 0.6343(3) 0.0346(15) Uani 1 1 d . . .
H6A H 0.9633 0.0071 0.6110 0.042 Uiso 1 1 calc R . .
H6B H 1.0263 0.1927 0.6336 0.042 Uiso 1 1 calc 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'
Br Br -0.2901 2.4595 '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'
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
N2 Fe1 N2 79.8(3) 2_656 .
N2 Fe1 N1 74.16(17) . .
N2 Fe1 N1 97.11(17) . 2_656
N2 Fe1 N1 97.12(18) 2_656 .
N2 Fe1 N1 74.16(17) 2_656 2_656
N1 Fe1 N1 168.8(3) 2_656 .
N3 Fe1 N2 164.1(2) 2_656 .
N3 Fe1 N2 90.10(19) 2_656 2_656
N3 Fe1 N2 90.10(19) . .
N3 Fe1 N2 164.1(2) . 2_656
N3 Fe1 N1 91.84(19) 2_656 2_656
N3 Fe1 N1 95.16(19) 2_656 .
N3 Fe1 N1 91.83(19) . .
N3 Fe1 N1 95.16(19) . 2_656
N3 Fe1 N3 102.2(3) 2_656 .
C9 N4 C8 126.1(6) . .
C7 N2 Fe1 106.6(3) . .
C7 N2 C6 111.6(5) . .
C6 N2 Fe1 107.8(3) . .
C1 N1 Fe1 126.8(4) . .
C1 N1 C5 118.8(5) . .
C5 N1 Fe1 114.4(4) . .
N5 C9 N4 173.2(7) . .
C8 N3 Fe1 161.9(5) . .
C3 C4 C5 120.2(6) . .
N1 C1 C2 121.1(5) . .
N3 C8 N4 172.7(7) . .
N1 C5 C4 121.3(6) . .
N1 C5 C6 116.7(5) . .
C4 C5 C6 122.0(5) . .
C1 C2 Br1 119.9(5) . .
C3 C2 Br1 119.5(4) . .
C3 C2 C1 120.6(5) . .
N2 C7 C7 109.3(4) . 2_656
C4 C3 C2 117.9(6) . .
N2 C6 C5 109.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C2 1.906(5) .
Fe1 N2 2.226(5) .
Fe1 N2 2.226(5) 2_656
Fe1 N1 2.226(4) 2_656
Fe1 N1 2.226(4) .
Fe1 N3 2.110(5) 2_656
Fe1 N3 2.110(5) .
N4 C9 1.296(9) .
N4 C8 1.298(8) .
N2 C7 1.474(7) .
N2 C6 1.481(7) .
N1 C1 1.338(7) .
N1 C5 1.353(7) .
C9 N5 1.143(8) .
N3 C8 1.143(7) .
C4 C5 1.373(8) .
C4 C3 1.367(8) .
C1 C2 1.375(8) .
C5 C6 1.500(8) .
C2 C3 1.371(8) .
C7 C7 1.503(12) 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339882
