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Departamento de Física, Universidad de La Laguna

Javier González Platas
Universidad de La Laguna

CrysAlisPro in HP (high pressure) experiments

CrysAlisPro is one of the best programs for data reduction to use in X-ray diffraction experiments. Very easy to use and at the same time powerful against effects (twins, diffuse scattering, incommensurability, …) that hinder subsequent resolution and refinement of crystalline structures.

In my case, CrysAlisPro has become an essential tool for the treatment of X-ray diffraction data in studies under high pressure, not only using home diffraction equipment such as Rigaku Oxford Diffraction's SuperNOVA but also for equipment in large facility centers such as synchrotrons. Data collected at ALBA or ESRF can easily be imported through a procedure that allows you to read different format images from other company’s instruments or you can use an Esperanto format. 

This has allowed me to study the compressibility of materials by determining the Equation of State in copper(I)-halide compounds correlating their structural parameters with some of the most interesting physical properties1-4

Such is the quality of of CrysAlisPro that it has allowed us to complement studies carried out on synchrotrons and even determine the existence of new crystalline phases not previously detected5-7.

[1]    A. Aguirrechu-Comerón et al., “Experimental and ab Initio Study of Catena(bis(μ 2 -iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties,” Inorg. Chem. 2016, 55, 7476–7484. (DOI: 10.1021/acs.inorgchem.6b00796).

2]    J. Conesa-Egea et al., “Multistimuli Response Micro- and Nanolayers of a Coordination Polymer Based on Cu 2 I 2 Chains Linked by 2-Aminopyrazine,” Small 2017, 13, 1700965. (DOI: 10.1002/smll.201700965).

[3]    J. Conesa-Egea et al., “Smart composite films of nanometric thickness based on copper–iodine coordination polymers. Toward sensors,” Chem. Sci. 2018, 9, 8000–8010. (DOI: 10.1039/C8SC03085E).

[4]    A. Aguirrechu-Comerón et al., “Equation of state and structural characterization of Cu4I4 {PPh2(CH2CH=CH2)}4 under pressure,” High Press. Res. 2019, 39, 69–80. (DOI: 10.1080/08957959.2018.1563079).

[5]    J. Gonzalez-Platas, A. Muñoz, P. Rodríguez-Hernández, and D. Errandonea, “High-Pressure Single-Crystal X-ray Diffraction of Lead Chromate: Structural Determination and Reinterpretation of Electronic and Vibrational Properties,” Inorg. Chem. 2019, 58, 5966-5979. (DOI: 10.1021/acs.inorgchem.9b00291).

[6]    E. Bandiello et al., “Phase Behavior of TmVO4 under Hydrostatic Compression: An Experimental and Theoretical Study,” Inorg. Chem. 2020, 59, 4882–4894. (DOI: 10.1021/acs.inorgchem.0c00147).

[7]    J. Gonzalez-Platas, S. Lopez-Moreno, E. Bandiello, M. Bettinelli, and D. Errandonea, “Precise Characterization of the Rich Structural Landscape Induced by Pressure in Multifunctional FeVO4,” Inorg. Chem. (ASAP), 2020. (DOI: 10.1021/acs.inorgchem.0c00772).