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
. 2022 Feb 3;78(Pt 3):282-286.
doi: 10.1107/S2056989022001116. eCollection 2022 Feb 1.

Synthesis, crystal structure, Hirshfeld surface and void analysis of bis-(μ2-4-amino-benzoato-κ2 O: O')bis-[bis-(4-amino-benzoato-κ2 O, O')di-aquathulium(III)] dihydrate

Kasumova Samira Ali  1 , Muhammad Ashfaq  2   3 , Muhammad Nawaz Tahir  2 , Elman Muhammad Movsumov  1 , Khurram Shahzad Munawar  4   5
Affiliations

Synthesis, crystal structure, Hirshfeld surface and void analysis of bis-(μ2-4-amino-benzoato-κ2 O: O')bis-[bis-(4-amino-benzoato-κ2 O, O')di-aquathulium(III)] dihydrate

Kasumova Samira Ali et al. Acta Crystallogr E Crystallogr Commun. .

Abstract

The asymmetric unit of the title compound, [Tm2(C7H6NO2)6(H2O)4]·2H2O, contains three 4-amino-benzoate (4ABA) ligands, two coordinated water mol-ecules, a thulium metal ion, and a water mol-ecule of crystallization. The overall structure of the complex (4ABA-Tm) is in the form of a dimer. In the dinuclear thulium complex, symmetry-relevant TmO8 coordination polyhedra are formed by the O atoms of two chelating 4-amino-benzoate ligands, the O atoms of two non-chelating 4-amino-benzoate ligands, and two water mol-ecules. The Tm-O bond lengths range from 2.216 (3) to 2.471 (3) Å with the Tm⋯Tm separation in the dinuclear complex being 4.7863 (5) Å. The crystal structure features O-H⋯N, N-H⋯O, and O-H⋯O hydrogen-bonding inter-actions. Further stabilization of the crystal packing is due to C-H⋯π and off-set π-π stacking inter-actions. Hirshfeld surface analysis indicates that H⋯H contacts are the most significant contributors to the crystal packing (45.9%). In addition, a void analysis was performed to check the strength of the crystal packing.

Keywords: Hirshfeld analysis; crystal structure; dinuclear thulium complex; p-amino­benzoic acid; single crystal.

PubMed Disclaimer

Figures

Figure 1
Figure 1
ORTEP view of 4ABA-Tm with ellipsoids drawn at a 30% probability level with H atoms shown as small circles of arbitrary radii.
Figure 2
Figure 2
Packing diagram of 4ABA-Tm. Selected H atoms are shown for clarity.
Figure 3
Figure 3
Graphical representation of C—H⋯π inter­actions in 4ABA-Tm. Selected H atoms are shown while the water mol­ecules are omitted for clarity.
Figure 4
Figure 4
Graphical representation of off-set π–π inter­actions in 4ABA-Tm. H atoms and water mol­ecules are not shown for simplicity.
Figure 5
Figure 5
HS plotted over (a) d norm in the range −1.073 to 1.740 a.u. and (b) shape-index in the range −1 to 1 a.u.
Figure 6
Figure 6
Two-dimensional fingerprint plots of 4ABA-Tm for (a) all inter­actions and (b)–(l) individual inter­atomic contacts.
Figure 7
Figure 7
Graphical representation of 4ABA-Tm in (a) a view along the a axis and (b) a view along the b axis.
See this image and copyright information in PMC

References

    1. Ali, N., Tahir, M. N., Ali, S., Iqbal, M., Munawar, K. S. & Perveen, S. (2014). J. Coord. Chem. 67, 1290–1308.
    1. Amirasłanov, I. R., Musaev, F. N. & Mamedov, Kh. S. (1982a). Zh. Strukt. Khim. 23, 114.
    1. Amirasłanov, I. R., Musaev, F. N. & Mamedov, Kh. S. (1982b). Zh. Strukt. Khim. 23, 118.
    1. Ashfaq, M., Munawar, K. S., Bogdanov, G., Ali, A., Tahir, M. N., Ahmed, G., Ramalingam, A., Alam, M. M., Imran, M., Sambandam, S. & Munir, B. (2021a). J. Iran. Chem. Soc. pp. 1–9.
    1. Ashfaq, M., Tahir, M. N., Kuznetsov, A., Mirza, S. H., Khalid, M. & Ali, A. (2020). J. Mol. Struct. 1199, 127041.

LinkOut - more resources