Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2024 Oct 11;80(Pt 11):1157-1160.
doi: 10.1107/S2056989024009496. eCollection 2024 Oct 1.

Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O, O')(1,4,7,10-tetra-aza-cyclo-dodecane-κ4 N)nickel(II) nitrate

Joseph Reibenspies  1 , Nadia Small  1 , Nattamai Bhuvanesh  1 , Gina Chiarella  2 , Vivian Salazar  2 , Bréayshia Pery  2 , Rukiyah Smith  2 , Deja Toole  2 , Shamika Hewage  2 , Harschica Fernando  2 , Eric Reinheimer  3
Affiliations

Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O, O')(1,4,7,10-tetra-aza-cyclo-dodecane-κ4 N)nickel(II) nitrate

Joseph Reibenspies et al. Acta Crystallogr E Crystallogr Commun. .

Abstract

The crystal structure of the title compound, [Ni(C8H20N4)(NO3)]NO3, at room temperature, has monoclinic (P21/n) symmetry. The structure displays inter-molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) backbone has the [4,8] configuration, with three nitro-gen-bound H atoms directed above the plane of the nitro-gen atoms towards the offset nickel atom with the fourth nitro-gen-bound hydrogen directed below from the plane of the nitro-gen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.

Keywords: crystal structure; cyclen; nickel; nitrate.

PubMed Disclaimer

Figures

Figure 1
Figure 1
Displacement plot (50% probability ellipsoids) of [Ni(cyclen)NO3]NO3.
Figure 2
Figure 2
A packing plot (with unit-cell box, viewed down the c axis, where the a axis is horizontal and the b axis is vertical) highlighting the hydrogen bonds to NO3− in [Ni(cyclen)NO3]NO3. Dashed lines indicate hydrogen bonds (Table 1 ▸).
Figure 3
Figure 3
Hirshfeld surface plot of [Ni(cyclen)NO3]NO3. Dashed lines indicate hydrogen bonds and close contacts.
Figure 4
Figure 4
Fingerprint plot of the close contacts between [Ni(cyclen)NO3]+ cation H atoms to the adjacent nitrate anion O atoms [H(in)⋯O(out)], which equals 33.3% of the surface area.
Figure 5
Figure 5
Fingerprint plot of the close contacts between [Ni(cyclen)NO3]+ cation O atoms to adjacent [Ni(cycle)NO3] H atoms [O(in)⋯H(out)], which equals 15.6% of the surface area.
See this image and copyright information in PMC

References

    1. Clay, R., Murray-Rust, P. & Murray-Rust, J. (1979). Acta Cryst. B35, 1894–1895.
    1. Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst.42, 339–341.
    1. Gasser, G., Belousoff, M. J., Bond, A. M. & Spiccia, L. (2007). Inorg. Chem.46, 3876–3888. - PubMed
    1. Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179. - PMC - PubMed
    1. Meyer, M., Dahaoui-Gindrey, V., Lecomte, C. & Guilard, R. (1998). Coord. Chem. Rev.178–180, 1313–1405.

LinkOut - more resources