#------------------------------------------------------------------------------
#$Date: 2026-04-22 00:48:49 +0200 (Wed, 22 Apr 2026) $
#$Revision: 305592 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720903.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_7720903
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            'C24 H24 Cu N14'
_chemical_formula_weight         572.110
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.000
_cell_angle_beta                 122.384(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.2838(9)
_cell_length_b                   12.1850(7)
_cell_length_c                   15.7516(11)
_cell_volume                     2801.4(3)
_refine_ls_R_factor_all          0.060
_cod_data_source_file            d6dt00163g2.cif
_cod_data_source_block           hcc-17
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               7720903
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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
Cu1 Cu 0.7500 0.7500 0.5000 1.000 4 d ? d Uani 0.04452(15) ? ?
N1 N 0.6510(1) 0.6363(2) 0.4470(1) 1.000 8 f ? d Uani 0.0444(4) ? ?
C1 C 0.5717(2) 0.4819(2) 0.3874(2) 1.000 8 f ? d Uani 0.0656(8) ? ?
H1 H 0.5550 0.4095 0.3639 1.000 8 f ? calc Uiso 0.07900 ? ?
N2 N 0.5197(1) 0.5573(2) 0.3974(2) 1.000 8 f ? d Uani 0.0509(5) ? ?
C2 C 0.6527(2) 0.5313(2) 0.4179(2) 1.000 8 f ? d Uani 0.0615(7) ? ?
H2 H 0.7024 0.4985 0.4188 1.000 8 f ? calc Uiso 0.07400 ? ?
N3 N 0.7199(10) 0.7704(18) 0.3571(7) 0.533(8) 8 f ? d Uani 0.0431(18) A 1
C3 C 0.5702(2) 0.6486(2) 0.4341(2) 1.000 8 f ? d Uani 0.0500(6) ? ?
H3 H 0.5501 0.7134 0.4487 1.000 8 f ? calc Uiso 0.06000 ? ?
N4 N 0.7263(5) 0.7604(6) 0.2209(5) 0.533(8) 8 f ? d Uani 0.0479(14) A 1
C4 C 0.4292(2) 0.5468(2) 0.3788(2) 1.000 8 f ? d Uani 0.0657(8) ? ?
H4 H 0.4068 0.6052 0.3986 1.000 8 f ? calc Uiso 0.07900 ? ?
N5 N 0.8685(2) 0.6067(2) 0.5357(2) 1.000 8 f ? d Uani 0.0661(6) ? ?
C5 C 0.3775(2) 0.4653(3) 0.3380(3) 1.000 8 f ? d Uani 0.082(1) ? ?
H5A H 0.3976 0.4052 0.3172 1.000 8 f ? calc Uiso 0.09800 ? ?
H5B H 0.3189 0.4644 0.3283 1.000 8 f ? calc Uiso 0.09800 ? ?
N6A N 0.9898(8) 0.4693(9) 0.6202(11) 0.63(4) 8 f ? d Uani 0.084(3) B 2
N6 N 0.9935(9) 0.4774(11) 0.587(2) 0.37(4) 8 f ? d Uani 0.066(3) B 1
C6 C 0.7630(7) 0.7282(11) 0.3168(6) 0.533(8) 8 f ? d Uani 0.0490(19) A 1
H6 H 0.8137 0.6809 0.3511 0.533(8) 8 f ? calc Uiso 0.05900 A 1
N7 N 0.9761(11) 0.2822(7) 0.5543(11) 0.63(4) 8 f ? d Uani 0.058(2) B 2
N7A N 0.991(2) 0.2790(12) 0.583(2) 0.37(4) 8 f ? d Uani 0.073(5) B 1
C7 C 0.6524(9) 0.8360(11) 0.2829(8) 0.533(8) 8 f ? d Uani 0.0478(17) A 1
H7 H 0.6105 0.8786 0.2895 0.533(8) 8 f ? calc Uiso 0.05700 A 1
C8 C 0.6559(6) 0.8297(8) 0.1998(7) 0.533(8) 8 f ? d Uani 0.0509(17) A 1
H8 H 0.6171 0.8660 0.1385 0.533(8) 8 f ? calc Uiso 0.06100 A 1
C9 C 0.7513(5) 0.7312(6) 0.1515(5) 0.533(8) 8 f ? d Uani 0.0709(18) A 1
H9 H 0.7148 0.7585 0.0856 0.533(8) 8 f ? calc Uiso 0.08500 A 1
C10 C 0.8200(5) 0.6705(8) 0.1715(6) 0.533(8) 8 f ? d Uani 0.108(3) A 1
H10A H 0.8582 0.6416 0.2365 0.533(8) 8 f ? calc Uiso 0.12900 A 1
H10B H 0.8320 0.6549 0.1211 0.533(8) 8 f ? calc Uiso 0.12900 A 1
C11 C 0.9224(2) 0.5409(2) 0.5658(2) 1.000 8 f ? d Uani 0.0595(7) ? ?
C12A C 0.9808(2) 0.3697 0.5810 1.000 8 f ? d Uani 0.0547(6) ? ?
N3A N 0.7338(12) 0.763(2) 0.3633(8) 0.467(8) 8 f ? d Uani 0.042(2) A 2
C7A C 0.6657(10) 0.8172(13) 0.2803(9) 0.467(8) 8 f ? d Uani 0.051(2) A 2
H7A H 0.6185 0.8587 0.2774 0.467(8) 8 f ? calc Uiso 0.06200 A 2
C8A C 0.6778(7) 0.8008(8) 0.2036(7) 0.467(8) 8 f ? d Uani 0.0501(19) A 2
H8A H 0.6412 0.8289 0.1380 0.467(8) 8 f ? calc Uiso 0.06000 A 2
N4A N 0.7526(6) 0.7363(8) 0.2387(6) 0.467(8) 8 f ? d Uani 0.0535(17) A 2
C6A C 0.7828(8) 0.7145(13) 0.3350(7) 0.467(8) 8 f ? d Uani 0.0455(18) A 2
H6A H 0.8334 0.6694 0.3768 0.467(8) 8 f ? calc Uiso 0.05500 A 2
C9A C 0.7934(6) 0.6993(8) 0.1881(6) 0.467(8) 8 f ? d Uani 0.0719(19) A 2
H9A H 0.8499 0.6627 0.2263 0.467(8) 8 f ? calc Uiso 0.08600 A 2
C10A C 0.7604(6) 0.7108(9) 0.0935(5) 0.467(8) 8 f ? d Uani 0.112(3) A 2
H10C H 0.7041 0.7468 0.0525 0.467(8) 8 f ? calc Uiso 0.13500 A 2
H10D H 0.7926 0.6831 0.0653 0.467(8) 8 f ? calc Uiso 0.13500 A 2
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mn ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
N ? ?
C ? ?
Fe ? ?
N ? ?
C ? ?
H ? ?
Co ? ?
N ? ?
C ? ?
H ? ?
Ni ? ?
N ? ?
C ? ?
H ? ?
C ? ?
H ? ?
Cu ? ?
N ? ?
Co ? ?
Cu ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
Ni ? ?
N ? ?
C ? ?
H ? ?
Co ? ?
Ni ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
N ? ?
C ? ?
H ? ?
Co ? ?
N ? ?
C ? ?
H ? ?
Ni ? ?
N ? ?
C ? ?
H ? ?
Cu ? ?
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 Cu1 N1 7_666 . . 180.00 no
N1 Cu1 N3 7_666 . 7_666 88.2(6) no
N1 Cu1 N3 7_666 . . 91.8(6) no
N1 Cu1 N3 . . . 88.2(6) no
N1 Cu1 N3 . . 7_666 91.8(6) no
N1 Cu1 N5 7_666 . . 88.58(8) no
N1 Cu1 N5 . . . 91.42(8) no
N1 Cu1 N3A 7_666 . 7_666 90.6(7) no
N1 Cu1 N3A 7_666 . . 89.4(7) no
N1 Cu1 N3A . . . 90.6(7) no
N1 Cu1 N3A . . 7_666 89.4(7) no
N3 Cu1 N3 . . 7_666 180.0(17) no
N3 Cu1 N5 7_666 . . 88.5(4) no
N3 Cu1 N5 . . . 91.5(4) no
N3A Cu1 N5 7_666 . . 94.4(5) no
N3A Cu1 N5 . . . 85.6(5) no
N3A Cu1 N3A . . 7_666 180.00 no
C2 N1 Cu1 . . . 128.28(17) no
C3 N1 Cu1 . . . 126.07(17) no
C3 N1 C2 . . . 105.7(2) no
N2 C1 H1 . . . 126.80 no
N2 C1 C2 . . . 106.4(2) no
C2 C1 H1 . . . 126.80 no
C1 N2 C4 . . . 129.5(2) no
C3 N2 C1 . . . 107.1(2) no
C3 N2 C4 . . . 123.3(2) no
N1 C2 H2 . . . 125.40 no
C1 C2 N1 . . . 109.3(2) no
C1 C2 H2 . . . 125.40 no
C6 N3 Cu1 . . . 127.6(8) no
C6 N3 C7 . . . 105.0(7) no
C7 N3 Cu1 . . . 127.3(8) no
N1 C3 N2 . . . 111.5(2) no
N1 C3 H3 . . . 124.20 no
N2 C3 H3 . . . 124.20 no
C6 N4 C8 . . . 106.0(6) no
C6 N4 C9 . . . 129.5(7) no
C8 N4 C9 . . . 124.5(6) no
N2 C4 H4 . . . 117.60 no
C5 C4 N2 . . . 124.9(3) no
C5 C4 H4 . . . 117.60 no
C11 N5 Cu1 . . . 168.9(2) no
C4 C5 H5A . . . 120.00 no
C4 C5 H5B . . . 120.00 no
H5A C5 H5B . . . 120.00 no
C12A N6A C11 . . . 116.8(6) no
C12A N6 C11 . . . 117.4(9) no
N3 C6 N4 . . . 112.2(7) no
N3 C6 H6 . . . 123.90 no
N4 C6 H6 . . . 123.90 no
N3 C7 H7 . . . 125.30 no
C8 C7 N3 . . . 109.4(7) no
C8 C7 H7 . . . 125.30 no
N4 C8 H8 . . . 126.40 no
C7 C8 N4 . . . 107.3(6) no
C7 C8 H8 . . . 126.40 no
N4 C9 H9 . . . 117.40 no
C10 C9 N4 . . . 125.2(7) no
C10 C9 H9 . . . 117.40 no
C9 C10 H10A . . . 120.00 no
C9 C10 H10B . . . 120.00 no
H10A C10 H10B . . . 120.00 no
N5 C11 N6A . . . 168.1(8) no
N5 C11 N6 . . . 164.4(10) no
N7 C12A N6A . . . 175.1(6) no
N7A C12A N6 . . . 163.9(18) no
C7A N3A Cu1 . . . 127.7(9) no
C6A N3A Cu1 . . . 126.1(8) no
C6A N3A C7A . . . 106.1(7) no
N3A C7A H7A . . . 125.70 no
C8A C7A N3A . . . 108.5(8) no
C8A C7A H7A . . . 125.70 no
C7A C8A H8A . . . 126.50 no
C7A C8A N4A . . . 107.1(7) no
N4A C8A H8A . . . 126.50 no
C8A N4A C9A . . . 128.4(8) no
C6A N4A C8A . . . 106.5(7) no
C6A N4A C9A . . . 125.0(8) no
N3A C6A N4A . . . 111.8(7) no
N3A C6A H6A . . . 124.10 no
N4A C6A H6A . . . 124.10 no
N4A C9A H9A . . . 117.20 no
C10A C9A N4A . . . 125.5(9) no
C10A C9A H9A . . . 117.20 no
C9A C10A H10C . . . 120.00 no
C9A C10A H10D . . . 120.00 no
H10C C10A H10D . . . 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
Cu1 N1 . 7_666 2.0039(18) no
Cu1 N1 . . 2.0039(18) no
Cu1 N3 . 7_666 2.037(8) no
Cu1 N3 . . 2.036(8) no
Cu1 N5 . . 2.515(2) no
Cu1 N3A . . 2.023(8) no
Cu1 N3A . 7_666 2.023(8) no
N1 C2 . . 1.365(3) no
N1 C3 . . 1.306(3) no
C1 H1 . . 0.9400 no
C1 N2 . . 1.352(4) no
C1 C2 . . 1.354(4) no
N2 C3 . . 1.339(3) no
N2 C4 . . 1.435(3) no
C2 H2 . . 0.9400 no
N3 C6 . . 1.315(9) no
N3 C7 . . 1.380(9) no
C3 H3 . . 0.9400 no
N4 C6 . . 1.346(8) no
N4 C8 . . 1.368(7) no
N4 C9 . . 1.420(8) no
C4 H4 . . 0.9400 no
C4 C5 . . 1.258(4) no
N5 C11 . . 1.124(3) no
C5 H5A . . 0.9400 no
C5 H5B . . 0.9400 no
N6A C11 . . 1.335(7) no
N6A C12A . . 1.333(9) no
N6 C11 . . 1.335(11) no
N6 C12A . . 1.325(14) no
C6 H6 . . 0.9400 no
N7 C12A . . 1.133(7) no
N7A C12A . . 1.116(13) no
C7 H7 . . 0.9400 no
C7 C8 . . 1.345(9) no
C8 H8 . . 0.9400 no
C9 H9 . . 0.9400 no
C9 C10 . . 1.287(6) no
C10 H10A . . 0.9400 no
C10 H10B . . 0.9400 no
N3A C7A . . 1.373(10) no
N3A C6A . . 1.293(10) no
C7A H7A . . 0.9400 no
C7A C8A . . 1.347(10) no
C8A H8A . . 0.9400 no
C8A N4A . . 1.352(8) no
N4A C6A . . 1.341(9) no
N4A C9A . . 1.392(10) no
C6A H6A . . 0.9400 no
C9A H9A . . 0.9400 no
C9A C10A . . 1.287(9) no
C10A H10C . . 0.9400 no
C10A H10D . . 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
Cu1 N1 C2 C1 . . . . 179.62(19) no
Cu1 N1 C3 N2 . . . . 179.97(15) no
Cu1 N3 C6 N4 . . . . -178.6(13) no
Cu1 N3 C7 C8 . . . . 178.3(13) no
Cu1 N5 C11 N6A . . . . -21.(5) no
Cu1 N5 C11 N6 . . . . -148.(4) no
Cu1 N3A C7A C8A . . . . -176.9(16) no
Cu1 N3A C6A N4A . . . . 177.6(15) no
C1 N2 C3 N1 . . . . 0.7(3) no
C1 N2 C4 C5 . . . . -8.4(5) no
N2 C1 C2 N1 . . . . 0.3(3) no
C2 N1 C3 N2 . . . . -0.4(3) no
C2 C1 N2 C3 . . . . -0.6(3) no
C2 C1 N2 C4 . . . . -177.8(3) no
N3 C7 C8 N4 . . . . -0.5(13) no
C3 N1 C2 C1 . . . . 0.1(3) no
C3 N2 C4 C5 . . . . 174.8(3) no
C4 N2 C3 N1 . . . . 178.1(2) no
C6 N3 C7 C8 . . . . 1.2(16) no
C6 N4 C8 C7 . . . . -0.4(10) no
C6 N4 C9 C10 . . . . -4.1(14) no
C7 N3 C6 N4 . . . . -1.4(16) no
C8 N4 C6 N3 . . . . 1.2(13) no
C8 N4 C9 C10 . . . . 176.5(9) no
C9 N4 C6 N3 . . . . -178.3(11) no
C9 N4 C8 C7 . . . . 179.1(8) no
C11 N6 C12A N7A . . . . -179.(5) no
C12A N6A C11 N5 . . . . 143.(3) no
C12A N6 C11 N5 . . . . -134.(2) no
N3A C7A C8A N4A . . . . 0.3(15) no
C7A N3A C6A N4A . . . . 1.9(19) no
C7A C8A N4A C6A . . . . 0.8(12) no
C7A C8A N4A C9A . . . . -178.4(11) no
C8A N4A C6A N3A . . . . -1.7(15) no
C8A N4A C9A C10A . . . . -8.0(17) no
C6A N3A C7A C8A . . . . -1.4(19) no
C6A N4A C9A C10A . . . . 172.9(11) no
C9A N4A C6A N3A . . . . 177.5(13) no
