#------------------------------------------------------------------------------
#$Date: 2026-04-22 00:48:49 +0200 (Wed, 22 Apr 2026) $
#$Revision: 305592 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/08/7720892.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_7720892
loop_
_publ_author_name
'Dong, Zheting'
'Chang, Ai'
'Luo, Chun-Ru'
'Sun, Xiaohan'
'Xu, Yuangang'
'Wang, Pengcheng'
'Lu, Guo-ping'
_publ_section_title
;
 Hypergolic metal--organic frameworks and metal coordination complexes
 constructed by dicyandiamide and imidazole derivatives
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00163G
_journal_year                    2026
_chemical_formula_sum            'C14 H12 Fe N10'
_chemical_formula_weight         376.190
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2026-04-02
_audit_creation_method
;
Olex2 1.5

(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530)


;
_audit_update_record             2026-04-02
_cell_angle_alpha                107.159(2)
_cell_angle_beta                 95.181(2)
_cell_angle_gamma                95.884(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5399(4)
_cell_length_b                   7.4726(5)
_cell_length_c                   9.0978(5)
_cell_volume                     419.17(4)
_refine_ls_R_factor_all          0.039
_cod_data_source_file            d6dt00163g2.cif
_cod_data_source_block           hmof-2
_cod_original_cell_volume        419.2(0)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7720892
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.0000 1.000 1 d ? d Uani 0.02919(13) ? ?
N1 N 0.3173(3) 0.8181(2) 0.1066(2) 1.000 2 i ? d Uani 0.0370(4) ? ?
N2 N 0.1785(3) 0.5285(2) 0.1590(2) 1.000 2 i ? d Uani 0.0409(4) ? ?
N3 N 0.3103(3) 0.2244(2) 0.0716(2) 1.000 2 i ? d Uani 0.0380(4) ? ?
N4 N 0.7123(2) 0.1220(2) 0.2104(2) 1.000 2 i ? d Uani 0.0328(3) ? ?
N5 N 0.9871(2) 0.1789(2) 0.3859(2) 1.000 2 i ? d Uani 0.0335(3) ? ?
C1 C 0.2579(3) 0.6778(2) 0.1259(2) 1.000 2 i ? d Uani 0.0287(4) ? ?
C2 C 0.2544(3) 0.3699(2) 0.1085(2) 1.000 2 i ? d Uani 0.0279(4) A -1
C3 C 0.6777(3) 0.2530(3) 0.3461(2) 1.000 2 i ? d Uani 0.0385(4) A -1
H3 H 0.5559 0.3093 0.3605 1.000 2 i ? calc Uiso 0.04600 A -1
C4 C 0.9001(3) 0.0817(3) 0.2395(2) 1.000 2 i ? d Uani 0.0332(4) A -1
H4 H 0.9657 -0.0041 0.1675 1.000 2 i ? calc Uiso 0.04000 A -1
C5 C 0.8435(3) 0.2881(3) 0.4546(2) 1.000 2 i ? d Uani 0.0393(4) ? ?
H5 H 0.8584 0.3704 0.5566 1.000 2 i ? calc Uiso 0.04700 ? ?
C6 C 1.1827(3) 0.1588(3) 0.4533(3) 1.000 2 i ? d Uani 0.0424(5) ? ?
H6 H 1.2631 0.0786 0.3899 1.000 2 i ? calc Uiso 0.05100 ? ?
C7 C 1.2604(4) 0.2440(3) 0.5981(3) 1.000 2 i ? d Uani 0.0537(6) ? ?
H7A H 1.1843 0.3252 0.6648 1.000 2 i ? calc Uiso 0.06400 ? ?
H7B H 1.3922 0.2238 0.6352 1.000 2 i ? calc Uiso 0.06400 ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mn ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
N ? ?
C ? ?
Fe ? ?
N ? ?
C ? ?
H ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Fe1 N1 2_665 . 1_545 180.00(7) no
N3 Fe1 N1 2_655 . 1_545 87.94(6) no
N3 Fe1 N1 . . 1_545 92.06(6) no
N3 Fe1 N1 . . 2_665 87.94(6) no
N3 Fe1 N1 2_655 . 2_665 92.06(6) no
N3 Fe1 N3 2_655 . . 180.00 no
N4 Fe1 N1 . . 2_665 88.25(6) no
N4 Fe1 N1 2_655 . 2_665 91.75(6) no
N4 Fe1 N1 . . 1_545 91.75(6) no
N4 Fe1 N1 2_655 . 1_545 88.25(6) no
N4 Fe1 N3 2_655 . . 89.27(6) no
N4 Fe1 N3 2_655 . 2_655 90.73(6) no
N4 Fe1 N3 . . . 90.73(6) no
N4 Fe1 N3 . . 2_655 89.27(6) no
N4 Fe1 N4 . . 2_655 180.00 no
C1 N1 Fe1 . . 1_565 155.21(14) no
C2 N2 C1 . . . 119.42(16) no
C2 N3 Fe1 . . . 163.05(15) no
C3 N4 Fe1 . . . 127.60(13) no
C4 N4 Fe1 . . . 127.26(13) no
C4 N4 C3 . . . 105.08(16) no
C4 N5 C5 . . . 106.81(16) no
C4 N5 C6 . . . 124.90(17) no
C5 N5 C6 . . . 128.19(17) no
N1 C1 N2 . . . 173.78(19) no
N3 C2 N2 . . . 174.12(19) no
N4 C3 H3 . . . 124.90 no
C5 C3 N4 . . . 110.25(17) no
C5 C3 H3 . . . 124.90 no
N4 C4 N5 . . . 111.73(16) no
N4 C4 H4 . . . 124.10 no
N5 C4 H4 . . . 124.10 no
N5 C5 H5 . . . 126.90 no
C3 C5 N5 . . . 106.13(17) no
C3 C5 H5 . . . 126.90 no
N5 C6 H6 . . . 117.70 no
C7 C6 N5 . . . 124.6(2) no
C7 C6 H6 . . . 117.70 no
C6 C7 H7A . . . 120.00 no
C6 C7 H7B . . . 120.00 no
H7A C7 H7B . . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 1_545 2.2065(16) no
Fe1 N1 . 2_665 2.2065(16) no
Fe1 N3 . 2_655 2.1684(15) no
Fe1 N3 . . 2.1684(15) no
Fe1 N4 . 2_655 2.1572(16) no
Fe1 N4 . . 2.1572(16) no
N1 C1 . . 1.148(2) no
N2 C1 . . 1.309(2) no
N2 C2 . . 1.305(2) no
N3 C2 . . 1.148(2) no
N4 C3 . . 1.385(2) no
N4 C4 . . 1.316(2) no
N5 C4 . . 1.353(2) no
N5 C5 . . 1.379(2) no
N5 C6 . . 1.410(3) no
C3 H3 . . 0.9400 no
C3 C5 . . 1.347(3) no
C4 H4 . . 0.9400 no
C5 H5 . . 0.9400 no
C6 H6 . . 0.9400 no
C6 C7 . . 1.310(3) no
C7 H7A . . 0.9400 no
C7 H7B . . 0.9400 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 N4 C3 C5 . . . . 176.90(13) no
Fe1 N4 C4 N5 . . . . -177.29(11) no
N4 C3 C5 N5 . . . . 0.7(2) no
C3 N4 C4 N5 . . . . 0.1(2) no
C4 N4 C3 C5 . . . . -0.5(2) no
C4 N5 C5 C3 . . . . -0.6(2) no
C4 N5 C6 C7 . . . . -175.3(2) no
C5 N5 C4 N4 . . . . 0.3(2) no
C5 N5 C6 C7 . . . . 0.4(3) no
C6 N5 C4 N4 . . . . 176.73(16) no
C6 N5 C5 C3 . . . . -176.86(18) no
