Young Crystallographers Across Europe

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: 30 November 2024 | Viewed by 6505

Special Issue Editors


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Guest Editor
CNR - Institute of Crystallography, Bari, Italy
Interests: crystallography; structural biology and chemistry; biotechnology

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Guest Editor
Dipartimento di Scienze e Innovazione Tecnologica DISIT, Università degli Studi del Piemonte Orientale “Amedeo Avogadro”, 13100 Vercelli, VC, Italy
Interests: crystallography; chemometrics; XRPD; in situ experiments; data processing; artificial intelligence

Special Issue Information

Dear Colleagues,

The future of crystallography is extremely bright thanks to the advent of scientific and technological advances able to overcome experimental obstacles that were insurmountable just few years ago. The advent of increasingly faster detectors for data collection, but also the development of new techniques such as electron diffraction, which has changed the world of structural resolution, and pair distribution function (PDF), which has made structural investigation accessible also in the case of not strictly crystalline samples, make crystallography an evolving and incredibly appealing field of science today. Moreover, crystallographers are not missing the opportunity to exploit new techniques coming from other scientific fields, such as the artificial intelligence (AI), and are learning to properly merge their atomic-level structural information with that from other structural techniques, such as cryo-EM and small angle X-ray scattering, progressing in leaps and bounds in the field of the investigation of biomacromolecular structures in particular. In this context, the scientific contribution of new generations of crystallographers is essential to embrace change in a dynamic way and introduce an increasing number of innovations.

This Special Issue aims to provide an overview of research activities carried out in Europe by young and emerging scientists working in different fields of crystallography and with innovative techniques. Contributions from all subfields are encouraged, including both experimental and computational work, with the aim of showcasing a multidisciplinary collection of recent results from future leaders in European and international crystallography.

Dr. Benny Danilo Belviso
Dr. Mattia Lopresti
Guest Editors

Manuscript Submission Information

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Keywords

  • young crystallographers
  • crystallography
  • structural investigation

Published Papers (4 papers)

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15 pages, 7659 KiB  
Article
Mn(III)–Salen Complexes with Metallophilic Interactions
by Tomáš Šilha, Radovan Herchel and Ivan Nemec
Crystals 2023, 13(8), 1217; https://doi.org/10.3390/cryst13081217 - 6 Aug 2023
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Abstract
We synthesized a series of five novel Mn–salen-based compounds (1a1c, 2a, 2b) through the reaction between precursor chloride complexes and potassium silver/gold dicyanide. The prepared compounds were structurally and magnetically characterized. Our findings revealed that all the [...] Read more.
We synthesized a series of five novel Mn–salen-based compounds (1a1c, 2a, 2b) through the reaction between precursor chloride complexes and potassium silver/gold dicyanide. The prepared compounds were structurally and magnetically characterized. Our findings revealed that all the Mn(III) central atoms exhibited an axially elongated coordination polyhedron, leading to the observation of axial magnetic anisotropy as indicated by the negative axial magnetic parameter D, which was determined through fitting the experimental magnetic data and supported by theoretical CASSCF/NEVPT2 calculations. Furthermore, we observed magnetic-exchange interactions only in compounds with a special supramolecular topology involving O–H···O hydrogen-bonded dimers. In these cases, the weak magnetic exchange (J/cm−1 = −0.58(2) in 1b and −0.73(7) in 2b) was mediated by the O–H···O hydrogen bonds. These findings were further supported by BS–DFT calculations, which predicted weak antiferromagnetic exchanges in these complexes and ruled out exchange interactions mediated by diamagnetic cyanido metallo–complex bridges. Additionally, we investigated the observed Ag···π (1b) and Au···Au (2b) interactions using QT–AIM calculations, confirming their non-covalent nature. We compared these results with previously reported Mn–salen-based compounds with metallophilic interactions arising from the presence of the [Ag/Au(CN)2] bridging units. Full article
(This article belongs to the Special Issue Young Crystallographers Across Europe)
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17 pages, 6024 KiB  
Article
Temperature Induced Monoclinic to Orthorhombic Phase Transition in Protonated ZSM-5 Zeolites with Different Si/Al Ratios: An In-Situ Synchrotron X-ray Powder Diffraction Study
by Nicola Precisvalle, Maura Mancinelli, Matteo Ardit, Giada Beltrami, Lara Gigli, Alfredo Aloise, Enrico Catizzone, Massimo Migliori, Girolamo Giordano, Vincenzo Guidi and Annalisa Martucci
Crystals 2023, 13(6), 979; https://doi.org/10.3390/cryst13060979 - 20 Jun 2023
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Abstract
ZSM-5 zeolite is the synthetic counterpart to mutinaite. After thermal activation of the as-synthesized form, the symmetry of the ZSM-5 zeolite is lowered to the monoclinic P21/n. ZSM-5 then undergoes a polymorphic displacive phase transition from the monoclinic [...] Read more.
ZSM-5 zeolite is the synthetic counterpart to mutinaite. After thermal activation of the as-synthesized form, the symmetry of the ZSM-5 zeolite is lowered to the monoclinic P21/n. ZSM-5 then undergoes a polymorphic displacive phase transition from the monoclinic P21/n to the orthorhombic Pnma, Pn21a or P212121 space groups, which occurs upon heating. This phase transition can be influenced by factors such as the type and amount of sorbate molecules present in the zeolite channels. ZSM-5 has many applications, including as a catalyst or sorbent in various industries, where high thermal stability is required. In this study, four ZSM-5 zeolites with different Si/Al ratios were investigated by synchrotron X-ray powder diffraction at both room temperature and high temperature conditions to determine the effects of chemical composition on the structural response of the zeolite lattice. The results showed that the ZSM-5 zeolites retained their crystallinity and structural features throughout the thermal treatment, indicating that they could be used as effective acid catalysts. Distortions in the zeolite framework can occur after TPA+ decomposition and thermal activation, affecting thermal regeneration and efficiency. The charge balance in ZSM-5 is achieved by the formation of Brønsted acid sites, and variations in bonding geometries are influenced by the initial Si/Al ratio. Full article
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0 pages, 27553 KiB  
Article
The Crystal Structure of Calcium Sebacate by X-ray Powder Diffraction Data
by Mattia Lopresti, Marco Milanesio and Luca Palin
Crystals 2023, 13(2), 261; https://doi.org/10.3390/cryst13020261 - 2 Feb 2023
Cited by 1 | Viewed by 1837 | Correction
Abstract
Sodium sebacate salts have several industrial applications as additives, lubricants, and a metal self-healing promoter in general industry, and some derivatives also have wide applications in cosmetics and pharmaceutical fields. Calcium sebacate formation and precipitation can be detrimental for the systems where sodium [...] Read more.
Sodium sebacate salts have several industrial applications as additives, lubricants, and a metal self-healing promoter in general industry, and some derivatives also have wide applications in cosmetics and pharmaceutical fields. Calcium sebacate formation and precipitation can be detrimental for the systems where sodium sebacate is used. It is thus important to investigate their crystallization features. Sodium and calcium sebacate were prepared, purified, and crystallized with different approaches to carry out a full X-ray diffraction powder diffraction structural analysis since suitable single crystals cannot be obtained. The calcium sebacate crystal structure was solved by simulated annealing. Calcium ions form layers connected by straight “all trans” sebacate molecules, a conformation that is also suggested by Fourier-transform infrared spectroscopy FTIR data. Water molecules are caged within calcium layers. The crystal structure is characterized by the calcium layers bent by 10.65° with respect to the plane where sebacate chains lie, different from other dicarboxilic salts, such as cesium suberate, where the layers are perpendicular to the cation planes. The sodium sebacate crystal structure resulted in being impossible to be solved, despite several crystallization attempts and the different data collection approaches. FTIR spectroscopy indicates marked differences between the structures of calcium and sodium sebacate, suggesting a different type of metal coordination by carboxyls. Calcium sebacate shows a bis-bidentate chelating and bridging configuration ((κ2)(κ1κ1)μ3Carb), while for sodium sebacate, FTIR spectroscopy indicates an ionic interaction between sodium and the carboxyls. A thermogravimetric analysis TGA was carried out to assess the hydration states of the two salts. Calcium sebacate shows, as expected, a total weight loss of ca. 7%, corresponding to the single water molecule located in the crystal structure, while sodium sebacate shows no weight loss before total combustion, indicating that its structure is not hydrated. Scanning electron microscopy SEM images show different morphologies for calcium and sodium salts, probably a consequence of the different interactions at the molecular lever suggested by FTIR and TGA. The used approach can be extended to fatty acid salt in general, a still under-explored field because of the difficulty of growing suitable single crystals. Full article
(This article belongs to the Special Issue Young Crystallographers Across Europe)
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1 pages, 163 KiB  
Correction
Correction: Lopresti, M. et al. The Crystal Structure of Calcium Sebacate by X-ray Powder Diffraction Data. Crystals 2023, 13, 261
by Mattia Lopresti, Marco Milanesio and Luca Palin
Crystals 2024, 14(3), 277; https://doi.org/10.3390/cryst14030277 - 15 Mar 2024
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Abstract
In the original publication [...] Full article
(This article belongs to the Special Issue Young Crystallographers Across Europe)
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