forthcoming articles

We describe the supersymmetric nets, including some that are interlinked and interwoven.

We describe an efficient algorithm to compute the bridge length estimating the size of a complete isoset invariant, which classifies all periodic point sets under Euclidean motion.

This study highlights how solvent properties, host–guest interaction energies, and packing preferences govern the solid-state organization of tert-butyl­calix[6]arene, a macrocycle of importance in separation, molecular recognition and supramolecular chemistry.

Fibre-like crystals of flocculosin-A. [This needs expanding]

Three new Schiff base ligands were synthesized and fully characterized by X-ray crystallography and spectroscopic methods. The structural and computational studies of the compounds were fully investigated. The presence of the intra- and intermolecular interactions of the compounds were pursued and proved by the QTAIM and non-covalent interaction plot. The Hirshfeld surface (HS) reveals that the intermolecular contacts are dominated by interactions involving hydrogen, and the most abundant being H⋯H contacts. The interaction energy of the dimer associates of the compounds through the intermolecular interactions in their solid-state were obtained by energy decomposition analysis via natural orbital for chemical valence.

The quantum crystallography approach allows us to reveal the fine features of the interatomic interactions of different nature in [Co(NH₃)₅NO₂]ClNO₃ and [Co(NH₃)₅ONO]ClNO₃ crystals and to reach a better insight into the role of the crystalline environment in the intramolecular nitro–nitrito linkage photoisomerization.

Four new crystal structures of salts of N-[(2,3-di­methyl­phen­oxy)alk­yl]amino­alkanol derivatives with anti­convulsant activity are reported. The crystal packing of all the salts is dominated by charge-assisted hy­dro­gen bonding between the pro­ton­ated N atom and the carboxyl­ate group of the corresponding acid. The conformations of the cations are very similar to those obtained in theoretical calculations, with lowest energy for both the gas and the liquid phases.

X-ray crystal structures of glycosyltransferase C from the L. reuteri 100-23 (LrGtfC_100-23) accessory secretion system were determined in its apo form and in complexes with UDP and with UDP-N-acetylglucosamine, and allowed the identification of candidate residues involved in strain-specific recognition of UDP-sugars. Site-directed mutagenesis of these residues led to a switch of the UDP-sugar binding specificities of LrGtfC_100-23 and the highly homologous LrGtfC from L. reuteri ATCC 53608.

Two crystallographic fragment-screening campaigns against SARS-CoV-2 nonstructural protein 1 resulted in the identification of 21 new hits.

Cryo-EM single-particle analysis has revolutionized structural biology by allowing high-resolution analysis of large molecular assemblies not amenable to crystallography or NMR. Combination of this technology with innovative sample preparation protocols further expands the range of potential targets.

A μ-oxo vanadium(V) dimeric complex, μ-oxido-bis­[(2,2′-{[ethane-1,2-diylbis(aza­nedi­yl)]bis­(methyl­ene)}diphenolato)oxidovanadium(V)], was synthesized and structurally characterized.

In the title compounds, 2,2′-{[anthracene-9,10-diylbis(methyl­ene)]bis­(sulfanedi­yl)}di­benzoic acid di­methyl­acetamide tetra­solvate, C₃₀H₂₂O₄S₂·4C₄H₉NO 1 and 4,4′-{[anthracene-9,10-diylbis(methyl­ene)]bis­(­oxy)}di­benzoic acid di­methyl­formamide disolvate, C₃₀H₂₂O₆·2C₃H₇NO 2, the complete anthracene–benzoic acid mol­ecule is generated by a crystallographic centre of symmetry. The dihedral angle between the anthracene ring system and the pendant ring is 71.43 (7) in 1 and 75.27 (12)° in 2. In the extended structures of both compounds, O—H⋯O hydrogen bonds link the main mol­ecules into pairs of solvent mol­ecules to generate trimers.

The title compound displays an infinite ladder structure built of alternately arranged ZnO₃N and PO₃(OH) tetra­hedra, linked O—H⋯O hydrogen bonds into supra­molecular sheets. C—H⋯O inter­actions between CH groups of the pyridine rings and phosphate groups connect the sheets into a three-dimensional framework structure.

We describe the construction and performance of the small-angle scattering instrument (ib-SAS) at the compact accelerator-based neutron source RANS, Japan.

A fully automated, real-time structure solution pipeline, Instamatic-solve, has been developed by linking XDS and SHELXT to the continuous-rotation electron diffraction method within Instamatic. Instamatic-solve automatically handles data processing and structure solution right after data collection, providing real-time assessments of data quality and structural information for efficient analysis. This approach makes 3D electron diffraction accessible even to non-experts in crystallography, enabling rapid structural insights that can accelerate materials development.

The Gaussian process regression neural network model has been developed to accelerate the geometric optimization of the crystal growth parameters of CdZnTe grown by the travelling heater method.

In this combined computational and experimental study, we demonstrate that, despite its widespread use, a methanol–ethanol ratio of 4:1 is not optimal for use as a pressure-transmitting medium. Consistent with previous reports, we confirm that ethanol primarily serves to delay crystallization. However, our results also demonstrate that different components and ratios can offer modestly higher hydrostatic limits.

This paper highlights the significant contribution made by artificial intelligence to the phasing process, with a focus on its application to small structures ranging in volume from 1000 to 3500 ų.

Our work presents a physics-informed machine learning (PIML) approach that advances materials characterization by overcoming the fundamental resolution limits of synchrotron X-ray Laue microdiffraction. By integrating deep learning with physical constraints, we demonstrate that nanoscale grain mapping can be achieved even when using micrometre-sized X-ray probes.

TasVisAn and InsPy are two Python packages for data reduction, visualization and analysis; instrument resolution calculation; and resolution convolution fitting for both traditional single-detector and modern multi-analyser triple-axis spectrometers.

X-ray reflectivity data collection using a nanobeam and model fitting of small micrometre-sized areas on a substrate are presented.

This study investigates the structural evolution of co-sputtered Cu-based thin films with varying concentrations of Nb and Pd, using X-ray diffraction, scanning electron microscopy and energy-dispersive X-ray spectroscopy. A random intercalation model is proposed to explain the observed structural trends and is applicable to other co-deposited thin-film systems.

We carried out complementary time-of-flight neutron powder diffraction and transmission measurements to characterize four beryllium samples and assess extinction effects. The measured transmission data could be explained with a lattice-plane-dependent extinction model, while the diffraction measurements rule out texture as the cause of the discrepancies between the calculated and observed cross sections. Our results demonstrate that neutron transmission measurements are particularly sensitive to extinction effects.

We investigate the effect of anisotropic absorption of scattered X-rays in X-ray diffraction tomography and show that the detrimental effect on reconstruction is small in the range of absorption coefficients and scattering angles commonly used.

An automated alignment system for nanofocusing Kirkpatrick–Baez mirrors has been developed at SACLA. A wavefront optimization technique routinely provides nanofocused XFEL beams.

The High Energy Photon Source (HEPS) is the first fourth-generation synchrotron radiation source in China. The Tender X-ray Beamline (TEX) is the first bending magnet beamline of HEPS. In this paper, the diagnostic process of the beamline and its performance are introduced in detail.

A laser reaction chamber has been developed for in situ/operando X-ray diffraction measurements on the NSLS-II 28-ID-2 beamline, allowing for rapid sample heating under various gas and vacuum conditions. This capability has enabled the tracking of chemical reaction kinetics in polycrystalline iron oxide and a reversible phase transformation in WTe₂ with 1 s time resolution, expanding the opportunities for dynamic studies in both bulk and single-crystal materials.

PC 12 neuron-like cells were exposed to terahertz (THz) radiation of variable beam incident power intensity from 0.25 to 1.0 W m⁻². THz irradiation activated the CaN complex, ribosome biogenesis and DNA damage reparation.

The nonuniform internal structure of a printer-toner particle with an approximate size of 5 µm was visualized at a resolution of 141 nm using cryogenic X-ray diffraction imaging tomography.

The BL46XU beamline at SPring-8 has been restructured for hard X-ray photoelectron spectroscopy (HAXPES), featuring two specialized HAXPES instruments and advanced X-ray optics for high-throughput and ambient-pressure measurements. This article outlines the beamline design, performance and recent scientific achievements enabled by these upgrades.

The use of ultra-thin (<2 µm) silicon carbide membranes as in-line beam intensity and position monitors for soft and tender X-ray beamlines is investigated. Experimental results and theoretical simulations highlight the limitations of four-quadrant sensor designs and alternative solutions for high-resolution and minimally interfering beam monitoring are proposed.

Development of methods for low-cost time-resolved cryo-EM using an on-grid mixing strategy.

The influence of the X-ray step size on radiation damage occurring in serial data collection from a metalloprotein using sheet-on-sheet fixed-target chips was investigated at fourth-generation synchrotron and XFEL beamlines.

The room-temperature structure of Sr₂FeIrO₆, a double perovskite with notable magnetic and structural properties, has been debated extensively. Our high-resolution and high-pressure synchrotron-based powder X-ray diffraction findings provide compelling evidence to reconcile these divergent positions, laying groundwork for future research.

The title mol­ecular salt, C₂₃H₂₁N₂⁺·C₆H₂N₃O₇⁻, featuring discrete ion pairs, crystallizes from ethanol through slow solvent evaporation. In the crystal, the imidazolium cation and the picrate anion are linked by N—H⋯O hydrogen bonds as a result of proton transfer from picric acid to the pyrimidine-type nitro­gen atom of the imidazole ring.

The extended structure of the title compound features strong N—H⋯N hydrogen bonds forming infinite C(4) chains propagating along the c-axis direction.