How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors

Three examples of data processing of chemical crystallography 3D ED rotation data using the DIALS package are presented. These examples are taken from a standard transmission electron microscope, and from two commercial instruments, each equipped with a low-noise pixel array detector optimized for diffraction studies.

A personal account of the history of X-ray crystallography at the University of La Plata, Argentina

This essay is a personal reminiscence on the origin and development of structural crystallography by X-ray diffraction at the Institute of Physics of the University of La Plata, Argentina, during the last 50 years. The scientific journey unfolds against the background of continuous instrumental and theoretical developments of the methodology.

Synthesis, structure and biological activity of new picolinohydrazonamide derivatives

The structures of three new picolinohydrazonamide com­pounds in the zwitterionic form were determined by X-ray diffraction. Their activity against selected bacteria and fungi was determined.

The crystal structures of methyl prop-2-ynoate, di­methyl fumarate and their protonated species

Methyl prop-2-ynoate and dimethyl fumarate have been crystallized, the former for the first time. The protonated species of both were isolated for the first time and identified by single-crystal X-ray diffraction and Raman spectroscopy.

Crown ether inclusion com­pound 3,4-di­fluoro­anilinium di(methane­sulfon­yl)amidate–18-crown-6 (1/1) clathrate

A new host–guest-type inclusion com­pound, 3,4-di­fluoro­anilinium di(methane­sulfon­yl)amidate–18-crown-6 (1/1) or [(3,4-DFA)(18-crown-6)][DMSA], exhibits isostructural single-crystal structures at 100 and 300 K.

A twofold inter­penetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(aza­nedi­yl)]di­acetate: synthesis, structure, di­hydro­gen bonding and spectroscopic properties

A twofold inter­penetrated 3D Ba-based MOF has been synthesized by the reaction of Ba(OH)₂ with 2,2′-[terephthaloylbis(aza­nedi­yl)]di­acetic acid. The title compound crystallizes in the triclinic space group P1 with Z = 2 and displays a 4-connected PtS-X topology. Two intra­molecular di­hy­dro­gen bonding (H⋯H) inter­actions between N—H and C_ar—H groups can be found in the 3D framework. The thermal stability and photoluminescence properties, as well as the UV–Vis absorption spectra of the MOF, were investigated.