Naslov
CRYSTALLOGRAPHY ON THE VERGE - SOLVING CRYSTAL STRUCTURES OF BENT CRYSTALS

Autori
Borovina, Mladen ; Pisačić, Mateja ; Đaković, Marijana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
BOOK OF ABSTRACTS / - , 2023, 59-59

Skup
29th Slovenian-Croatian Crystallographic Meeting 2023

Mjesto i datum
Online ; Topolšica, Slovenija, 14.06.2023. - 18.06.2023

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
X-ray diffraction ; structure determination ; flexible crystals

Sažetak
Recent development in X-ray detector technology and experimental setups, as well as computational resources has enabled rapid acquisitions of high-quality datasets which in turn give reliable and accurate structures. Thus, a once herculean task of collecting data and solving crystal structures has become for most cases an almost routine procedure and programs such as SHELX-T and AutoChem give reasonable structure solutions with minimal inputs from crystallographers. However, another recent development which came with the advent of mechanically flexible crystals has both shifted the paradigm of crystalline material properties and introduced a new set of challenges and pitfalls for a modern crystallographer. While the number of case reports of both plastically and elastically deformable crystals is greatly rising, we are still far from understanding the underlying mechanisms which enable these new features, and detailed studies of crystal structures in localized regions of bent crystals are needed to further understand this new and exciting phenomena. To this aim, mapping experiments have been performed on two elastically flexible crystals in a bent shape, crystals of bispentane-2, 4-dionato copper(II) and cocrystals of caffeine and 4-chloro-3-nitrobenzoic acid. The same group also proposed a set of guidelines for obtaining reliable structure solutions of samples containing lighter atoms. However, heavier scatterers such as cadmium offer new challenges that need to be addressed to acquire reliable structures. The main aim of our research was to collect datasets from local regions of bent crystals of 1-D coordination polymers of cadmium(II) halides with pyrazinamide ligands using finely focused synchrotron radiation to determine slight structural changes that materialize in response to the applied mechanical force. Moreover, we opted to develop a method for validation of determined crystal structures, and to further apply it in identification of experimental and refinement parameters that offer the best and most reliable solutions of crystal structures with heavier scatterers.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA