#------------------------------------------------------------------------------
#$Date: 2026-04-22 00:48:49 +0200 (Wed, 22 Apr 2026) $
#$Revision: 305592 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/08/7720897.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_7720897
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            'C28 H24 Cu N20 Ni'
_chemical_formula_weight         762.920
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2939(4)
_cell_length_b                   16.6232(12)
_cell_length_c                   14.1917(10)
_cell_volume                     1720.7(2)
_refine_ls_R_factor_all          0.054
_cod_data_source_file            d6dt00163g2.cif
_cod_data_source_block           hmof-7
_cod_original_sg_symbol_Hall     -C_2bc_2
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7720897
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,1/2+z
3 x,-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 x,1/2+y,1/2-z
7 -x,y,z
8 x,1/2-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2-x,1-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,1+y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2+x,1+y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,1-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 0.0000 0.5000 0.5000 0.500 4 a ? d Uani 0.0365(2) ? ?
Ni1 Ni 0.0000 0.5000 0.5000 0.500 4 a ? d Uani 0.0365(2) ? ?
N1 N 0.0000 0.3554(2) 0.2590(2) 1.000 8 f ? d Uani 0.0459(8) ? ?
N2 N 0.0000 0.4470(2) 0.3709(2) 1.000 8 f ? d Uani 0.0419(7) ? ?
N3 N 0.2069(3) 0.5808(2) 0.4531(2) 1.000 16 g ? d Uani 0.0560(7) ? ?
N4 N 0.5000 0.6352(2) 0.3967(2) 1.000 8 f ? d Uani 0.0541(9) ? ?
C1 C 0.0000 0.2641(3) 0.1289(4) 1.000 8 f ? d Uani 0.0783(16) ? ?
H1A H 0.0000 0.3072 0.0860 1.000 8 f ? calc Uiso 0.09400 A -1
H1B H 0.0000 0.2109 0.1066 1.000 8 f ? calc Uiso 0.09400 A -1
C2 C 0.0000 0.2780(3) 0.2174(3) 1.000 8 f ? d Uani 0.0551(11) A -1
H2 H 0.0000 0.2333 0.2580 1.000 8 f ? calc Uiso 0.06600 A -1
C3 C 0.0000 0.3701(2) 0.3529(3) 1.000 8 f ? d Uani 0.0435(9) A -1
H3 H 0.0000 0.3298 0.3993 1.000 8 f ? calc Uiso 0.05200 ? ?
C4 C 0.0000 0.4291(3) 0.2159(3) 1.000 8 f ? d Uani 0.0656(13) ? ?
H4 H 0.0000 0.4391 0.1507 1.000 8 f ? calc Uiso 0.07900 ? ?
C5 C 0.0000 0.4844(3) 0.2851(3) 1.000 8 f ? d Uani 0.0647(13) ? ?
H5 H 0.0000 0.5404 0.2759 1.000 8 f ? calc Uiso 0.07800 ? ?
C6 C 0.3468(4) 0.6043(2) 0.4285(2) 1.000 16 g ? d Uani 0.0418(6) ? ?
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 ? ?
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
N2 Cu1 N2 . . 5_566 180.00 no
N2 Cu1 N3 . . . 89.55(9) no
N2 Cu1 N3 5_566 . . 90.45(9) no
N2 Cu1 N3 . . 5_566 90.45(9) no
N2 Cu1 N3 5_566 . 5_566 89.55(9) no
N2 Cu1 N3 5_566 . 7 90.45(9) no
N2 Cu1 N3 . . 7 89.55(9) no
N2 Cu1 N3 . . 3_566 90.45(9) no
N2 Cu1 N3 5_566 . 3_566 89.55(9) no
N3 Cu1 N3 . . 7 90.39(13) no
N3 Cu1 N3 7 . 3_566 180.00(13) no
N3 Cu1 N3 . . 5_566 180.00 no
N3 Cu1 N3 . . 3_566 89.61(13) no
N3 Cu1 N3 5_566 . 3_566 90.39(13) no
N3 Cu1 N3 5_566 . 7 89.61(13) no
C3 N1 C2 . . . 125.0(3) no
C3 N1 C4 . . . 106.2(3) no
C4 N1 C2 . . . 128.8(3) no
C3 N2 Cu1 . . . 127.0(3) no
C3 N2 C5 . . . 105.7(3) no
C5 N2 Cu1 . . . 127.3(3) no
C6 N3 Cu1 . . . 160.3(2) no
C6 N4 C6 7_655 . . 117.1(3) no
H1A C1 H1B . . . 120.00 no
C2 C1 H1A . . . 120.00 no
C2 C1 H1B . . . 120.00 no
N1 C2 H2 . . . 117.50 no
C1 C2 N1 . . . 125.0(4) no
C1 C2 H2 . . . 117.50 no
N1 C3 H3 . . . 124.10 no
N2 C3 N1 . . . 111.7(3) no
N2 C3 H3 . . . 124.10 no
N1 C4 H4 . . . 126.70 no
C5 C4 N1 . . . 106.5(4) no
C5 C4 H4 . . . 126.70 no
N2 C5 H5 . . . 125.00 no
C4 C5 N2 . . . 109.9(4) no
C4 C5 H5 . . . 125.00 no
N3 C6 N4 . . . 175.8(3) 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 N2 . . 2.033(3) no
Cu1 N2 . 5_566 2.033(3) no
Cu1 N3 . . 2.127(3) no
Cu1 N3 . 5_566 2.127(3) no
Cu1 N3 . 7 2.127(3) no
Cu1 N3 . 3_566 2.127(3) no
N1 C2 . . 1.417(5) no
N1 C3 . . 1.354(5) no
N1 C4 . . 1.370(5) no
N2 C3 . . 1.303(5) no
N2 C5 . . 1.367(5) no
N3 C6 . . 1.147(4) no
N4 C6 . . 1.310(3) no
N4 C6 . 7_655 1.310(3) no
C1 H1A . . 0.9400 no
C1 H1B . . 0.9400 no
C1 C2 . . 1.277(6) no
C2 H2 . . 0.9400 no
C3 H3 . . 0.9400 no
C4 H4 . . 0.9400 no
C4 C5 . . 1.345(6) no
C5 H5 . . 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 N2 C3 N1 . . . . 180.0() no
Cu1 N2 C5 C4 . . . . 180.0() no
N1 C4 C5 N2 . . . . 0.0() no
C2 N1 C3 N2 . . . . 180.0() no
C2 N1 C4 C5 . . . . 180.0() no
C3 N1 C2 C1 . . . . 180.0() no
C3 N1 C4 C5 . . . . 0.0() no
C3 N2 C5 C4 . . . . 0.0() no
C4 N1 C2 C1 . . . . 0.0() no
C4 N1 C3 N2 . . . . 0.0() no
C5 N2 C3 N1 . . . . 0.0() no
