MS23-05 - New Tools in Jana2006/Jana2020 to Study and Characterization of Pi-Pi Stacking of Incommensurate Modulated Structures: a & ß-Mn(dmp)Cl2


Morgan Poupon (Fyzikální ústav AV CR, v. v. i.)

Understanding packing and interactions inside solids is important knowledge for crystal engineering aiming to build new desired compounds with specific physical and chemical properties  [1], as well as for understanding properties such as luminescence [2]. Two important interactions in organic, organometallic or protein structures are highlighted: hydrogen bonding [3] and π interactions (π-anion, π-cation and π-π-stacking) [4]. Both types of interaction are characterised by specific distances and angles, which can be easily determined and visualized using graphic software such as Diamond[5] or Mercury[6] for 3D structures. However, in case of modulated structure (3+1)D, this visualisation and interpretation is not so straightforward. In this contribution, we describe new tools developed for Jana2006/Jana2020 software in order to find and visualize π-π-stacking in (3+1)D modulated structures. The improvement of the π-π stacking vizualisation allowed us to understand the difference between two new polymorphs, α and β-Mn(dmp)Cl2, which we use as a case study.

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