Crystallography Open Database

Information card for entry 1565989

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Structure parameters

Formula	C32 H36 N4 Ni O8
Calculated formula	C32 H36 N4 Ni O8
SMILES	[Ni]123(OC(=O)c4cc(cc(c4)c4ccc(cc4)c4cc(C(=O)O)cc(c4)C(=O)O[Ni]567[NH]8CCC[NH]7CC[NH]6CCC[NH]5CC8)C(=O)O)([NH]4CCC[NH]3CC[NH]2CCC[NH]1CC4)OC(=O)c1cc(C(=O)O)cc(c1)c1ccc(cc1)c1cc(C(=O)O)cc(c1)C(=O)[O-]
Title of publication	Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands
Authors of publication	Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam
Journal of publication	Journal of Molecular Structure
Year of publication	2022
Journal volume	1254
Pages of publication	132317
a	8.7501 ± 0.0002 Å
b	9.4842 ± 0.0002 Å
c	10.6727 ± 0.0002 Å
α	70.743 ± 0.001°
β	68.904 ± 0.001°
γ	80.513 ± 0.001°
Cell volume	779.04 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272080 (current)	2022-01-16	cif/ hkl/ Adding structures of 1565989 via cif-deposit CGI script.	1565989.cif 1565989.hkl