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Single crystal diffractometer (Rigaku XCalibur S)

Published on 15 January 2021

The diffractometer Rigaku XCalibur S (2008) is equipped with a Molybdenium anode and a 4048x4048 pixels CCD detector. A nitrogen sample cooling (T > 100K) is available.

The aim of single-crystal diffraction is the determination of the chemical composition and the atomic positions, without pre-requisite such as to the formula.

The obtained information are:

The nature of the synthetized compound (formula, charge, bond type, absolute configuration …). Results are only typical of the chosen crystal and not of all the species present in the solution. Second,
The conformation and the 3-dimensional arrangement of the chemical entities inside the crystalline lattice (hydrogen bonds, pi-pi interactions …).

For some studies, only the nature of the synthetized compound is relevant, and, in this case, crystallization is a way to reach it, while for others, interest is not focused only on the motive structure (asymmetric unit) but also on the interactions between the different entities in the cell.