A reference to the prior publication of one of the crystal structures reported by Tobón-Zapata [Acta Cryst. (2022), B78, 490–498] is given.

Extensive hydrogen bonding and C—Hπ interactions dominate the packing of molecules in the antiparkinsonian drug (R)-rasagiline mesylate. The structure was determined from laboratory and synchrotron powder diffraction data and validated using DFT-D calculations.

Schmidt and co-workers [Acta Cryst. (2022), B78, 195–213], report a strategy for structure determination from powder XRD data in which unit-cell determination and structure solution are combined within a single process, rather than handling them as sequential stages on the structure determination pathway. This strategy offers the prospect to achieve successful structure determination in cases for which conventional approaches for indexing powder XRD data prove to be challenging.

The structural, spectroscopic and thermal characterization of the novel com­pounds [Cu(nor­flox­acin)₂]SO₄·7H₂O and [Cu(NO₃)₂(tin­id­az­ole)₂] with potential use as anti­microbial agents is presented.

The crystal structure determination of N,N′,N′′-tri­butyl­diindolocarbazole from laboratory X-ray powder diffraction data is fully described. The analysis of the aromatic inter­molecular inter­actions allows the com­prehension of this π-conjugated system, which may have great potential with respect to organic electronics.

The results of ab initio simulations carried out using density functional theory on two polymorphs of ammonium carbamate are reported. Also reported is a refined crystal structure of deuterated α-ammonium carbamate from high-resolution neutron powder diffraction data, with thermal expansion measurements from 4.2 to 180 K.

The solid-state structure of a star-shaped triazine compound is determined from a powder sample by exploiting the respective strengths of single-crystal electron diffraction and powder X-ray diffraction data, confirming that the symmetry of the crystal packing allows for nonlinear optical effects.

The structure of the three-dimensional MOF compound [Eu₅(C₂H₄O₂)₆(CH₃CO₂)₃]_n was solved ab initio from synchrotron X-ray powder diffraction. With pore volumes of 82 ų, the structure is similar to those usually observed in zeolites, which makes it suitable for gas storage.

Substantially more accurate and precise lattice parameters than have hitherto been available for H₂O and D₂O ice Ih are reported, along with an analysis of the thermal expansion and a detailed evaluation of sources of possible systematic errors.

The present state of X-ray electron-density determination from powder-diffraction data is briefly reviewed together with the first results from a new large-diameter in-vacuum diffractometer.

Two hundred crystal structures with missed symmetry were investigated by dispersion-corrected density functional theory. In 98.5% of the cases the correct space group is found.

We report high-pressure neutron powder diffraction measurements of the most hydrated phase in the MgSO₄–H₂O system, magnesium sulfate undecahydrate, including an analysis of the elastic strain tensor and observations concerning phase changes that occur at high pressure.

The contribution of the polar rhombohedral phase (R3m) in a lead magnesium niobate (PMN) sample is determined using synchrotron XRD data at room temperature. The unit-cell volume of this polar phase is a little larger than that of the paraelectric cubic phase in PMN.

The crystal structure of diethylaminoalane, [H₂Al—N(C₂H₅)₂]₂, was determined by X-ray powder diffraction, geometry optimization by density functional theory (DFT) and Raman spectroscopy. The DFT calculations were validated by calculating the ground state structures of two known aminoalanes while the Raman spectrum of diethylaminoalane was measured and compared to the simulated ones. Furthermore, the crystal structure of diethylaminoalane is compared with chemically and structurally similar compounds.

Crystal structures of the benzene:ethane co-crystal and 2-aminopyridinium fumarate–fumaric acid are refined without geometric restraints using the derivative difference method from strongly distorted synchrotron and low-resolution laboratory X-ray powder diffraction data. The results are compared with density functional theory calculations and former restrained Rietveld refinements for the same datasets.

Using examples of anion-deficient perovskites modulated by periodic crystallographic shear planes, it is demonstrated what kind of local structural information can be obtained using various transmission electron microscopy techniques and how this information can be implemented in the crystal structure refinement against the powder diffraction data.

The crystal structure of the higher manganese silicide MnSi_1.7 is disordered incommensurate composite at temperatures not higher than 1273 K.

A combination of neutron powder diffraction and first-principles density functional theory calculations is used to understand the gas-sorption mechanisms of porous coordination polymers. This work overviews experimental and computational approaches taken to study these materials and the type of information that is obtained. This information includes the guest-responsive behaviour of the framework and the interaction between the host and the guest molecules, and between the guest molecules, that govern the gas sorption properties of the solid.

Electron crystallography has made enormous progress over the last decade. It can provide the necessary information that complements powder diffraction data and allows for successful structure analysis of modulated (and unmodulated) structures.

This article is focused on the structure determination of three anhydrous xylazine hydrochloride forms by powder X-ray diffraction without X-ray monochromatization. The physical properties of the determined structures were analysed.