High-Temperature X-Ray Crystal Structure Analysis of Schiff Base Cu(II) and Ni(II) Complexes and Data Statistics

Okui, Anna; Tsuchiya, Rin; Nakane, Daisuke; Akitsu, Takashiro; Blundell, Toby J

Abstract

In this study, single crystals of previously reported Schiff base copper (II) (Cu) and nickel (II) (Ni) complexes were synthesized; a structural analysis was performed using data measured at high temperatures, 298 K and 410 K; and CIF and electron density maps were obtained. The purpose of this study was to examine the accuracy of high-temperature measurements in X-ray crystal structure analyses and the details of atomic movement. Various data (statistics such as standard deviation) obtained from the structural analysis, such as the lattice constants, temperature factors, and electron density in cases without phase transitions, were compared. In addition, the anisotropic temperature factors were statistically processed. In the electron density map, the electron density tended to decrease at high temperatures. Looking at the two-dimensional fingerprint plot constructed from the Hirshfeld surface analysis, the intermolecular interactions between chlorine atoms and hydrogen atoms in the Cu changed significantly with the temperature change. In addition, the change in the anisotropic temperature factor of chlorine was significant. Moreover, a difference was observed in the analytical data at room temperature and high temperatures, which is thought to be useful for creating a model of temperature dependence.

Citation

Okui, A., Tsuchiya, R., Nakane, D., Akitsu, T., & Blundell, T. J. (2025). High-Temperature X-Ray Crystal Structure Analysis of Schiff Base Cu(II) and Ni(II) Complexes and Data Statistics. Molecules, 30(6), Article 1289. https://doi.org/10.3390/molecules30061289

• Journal Article Type: Article
• Acceptance Date: Mar 11, 2025
• Online Publication Date: Mar 13, 2025
• Publication Date: Mar 13, 2025
• Deposit Date: Apr 16, 2025
• Publicly Available Date: Apr 16, 2025
• Journal: Molecules
• Electronic ISSN: 1420-3049
• Publisher: MDPI
• Peer Reviewed: Peer Reviewed
• Volume: 30
• Issue: 6
• Article Number: 1289
• DOI: https://doi.org/10.3390/molecules30061289
• Keywords: Copper, High temperature, Nickel, Schiff base, Displacement Parameters
• Public URL: https://durham-repository.worktribe.com/output/3781073
• PMID: 40142064