forthcoming articles

We have studied the constraints that the spin group symmetry imposes on the most important crystal tensors, on the basis of a generalization of the Neumann principle to spin point groups. Some examples of real materials are presented, and their tensor forms under the spin and magnetic point groups are compared.

The double-slit Laue symmetrical case dynamical diffraction of X-rays in a crystal influenced by a constant temperature gradient is investigated. The dynamical diffraction double-slit interference fringes are formed; for the period of the fringes an expression is obtained, which depends on the modulus of the temperature gradient and is polarization sensitive.

Measurement of diffuse scattering data and subsequent three-dimensional difference pair-distribution function (3D-ΔPDF) analysis of correlated disorder are compared for in-house and synchrotron sources.

The contradiction between 7 band symmetry groups and 5 uniaxial Curie limit symmetry groups is resolved. There arise 2 more limit symmetry groups with true inversion axes if we change the understanding of the symmetry axis n → ∞.

A novel theory for the one-phase semi-invariant estimates is presented. The theoretical approach uses the Patterson map as prior information.

Description of the FullProf Suite of programs for magnetic structure determination. Different types of magnetic structure factors. Links to examples and tutorials for using the programs.

The effect of a transition metal on the structural phase transition in 2D layered hybrid metal halides is reported.

The crystal structure of Ca(BF₄)₂·xH₂O has been solved ab initio and refined from laboratory powder diffraction data. The water mol­ecules all belong to [CaO₄F₄] square anti­prisms sharing F corners with [BF₄] tetra­hedra, forming a mono-dimensional structure of infinite ribbons inter­connected by H⋯F and H⋯O hy­dro­gen bonds.

The coordination of a redox-active phenolate ligand with a Co^II ion in an aerobic synthesis leads to oxidation of the metal ion and homolytic cleavage of the ligand, resulting in the formation of the perchlorate salt.

The crystal structure of a coplanar Schiff base, synthesized via solventless maceration, was determined using X-ray diffraction and analyzed with Hirshfeld surface and QTAIM-C calculations to elucidate inter­molecular inter­actions.

The crystal structure of a new 2D perovskite (n = 1), NaAl(SO₄)F₂, has been solved ab initio and refined from laboratory powder diffraction data.

The title compounds, C₁₀H₉Cl₂FN₂O₃, (I), and C₁₁H₁₂Cl₂N₂O₃, (II), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluoro­phenyl and p-tolyl groups, respectively. The conformation about the C_O—C_Cl2—C_O—N_u (O = keto, Cl2 = di­chloro, u = urea) bond is anti in (I) and gauche in (II). In the crystals of both compounds, O—H⋯O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N—H⋯O hydrogen bonds.

Square-planar bis­[1,2-bis­(3,5-di­methyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1–)]nickel(II) crystallizes on an inversion center in monoclinic P2₁/c in a packing arrangement defined by a dense network of inter­molecular methyl C—H→π_arene hydrogen bonds.

In the title compound, the aromatic rings are oriented at a dihedral angle of 83.30 (8)°. An intra­molecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules through R¹₂(6), R²₂(10), R²₂(14) hydrogen-bond motifs.

Sucrose phosphorylases catalyse a bi-bi reaction, interconverting sucrose and phosphate into glucose α-1-phosphate and fructose. We present here the first crystal structure of a sucrose phosphorylase from a marine organism.

The structure of a putative fucoidan-degrading glycoside hydrolase assigned to glycoside hydrolase family 168 reveals a (β/α)₈ fold. The catalytic machinery and potential substrate specificity were investigated through a structural comparison with a Fun168A oligosaccharide complex.

YcdY, a putative chaperone of the NarJ subfamily, forms a helix-bundle structure characterized by a dent on the concave side. The dent contains hydrophobic or conserved residues, presumably for the chaperone function of YcdY. Furthermore, we propose that YcdY may function as a chaperone for proteins other than the previously proposed YcdX.

Chain-length-dependent membrane changes in PEGylated liposomes induced by doxorubicin loading are revealed using small- and wide-angle X-ray scattering and cryo-EM.

This research introduces a theoretical framework for analysing diffuse multiple scattering in single crystals. Using high-intensity synchrotron X-rays, the model accurately predicts the intensity distribution along Bragg cones, taking into account both general diffuse scattering and mosaicity to understand complex material behaviour, especially in extreme environments.

The rise of time-resolved macromolecular crystallography has been accompanied by renewed interest in companion biophysical characterization methods applicable to molecules both in solution and in crystallo. Here, we present a workflow and a graphical interface for analysing spectroscopic data collected on macromolecular crystals.

A novel method is proposed to improve the estimation of partial scattering functions from contrast variation small-angle neutron scattering (CV-SANS) data, based on Gaussian process regression using prior knowledge about the smoothness and flatness of S(Q). The method is demonstrated using computational core–shell and experimental polyrotaxane SANS data.

Machine-learning-informed scattering correlation analysis extracts polydispersity and microscopic rearrangements from scattering data, enabling precise insights into dynamic processes in colloidal dispersions

IGUAPE is software for visualization and single-peak qualitative analysis of synchrotron radiation X-ray diffraction of polycrystalline (SR-PXRD) samples, especially for in situ and operando experiments.

AutoPD is an open-source, fully automated, high-throughput, biological macromolecular crystallography data processing and structure determination meta-pipeline for high-performance synchrotron radiation sources and academic users. With the aid of intelligent parallel computing strategies, AlphaFold-aided molecular replacement and a direct-method-based dual-space-iteration model building method, AutoPD efficiently generates high-precision structural models.

The study presents a novel shielded magnetic small-angle neutron scattering (SM-SANS) technique using lead shielding to facilitate the nanoscale characterization of clustering and precipitation in highly radioactive nuclear material samples. By comparing the results with atom probe tomography, the research demonstrates that SM-SANS effectively quantifies microstructural parameters and provides compositional insights, thereby offering a viable and safe method for analyzing irradiated nuclear alloys which are otherwise challenging due to radiation hazards.

A versatile Mamba-based software framework for automated attitude tuning of beamlines is reported, which in our assessment is able to cover most attitude-tuning (beam focusing, sample alignment etc) needs in a simple and maintainable way. Apart from a few real-world examples at HEPS and BSRF, also presented is a virtual-beamline mechanism based on easily customisable simulated detectors and motors.

This study introduces an advanced in situ visualization system using synchrotron white X-rays, enabling real-time imaging with micron resolution to investigate the solidification behaviors of metallic materials. These findings advance understanding of microstructural evolution during melting and solidification, contributing to the development of materials with optimized properties.

A novel timing tool suited for FemtoMAX is described. This will allow sub-100 fs time-resolved measurements at FemtoMAX.

We present an easily assembled, low-cost beam-tilting extension for synchrotron-based ultra-small-angle X-ray scattering (USAXS) / small-angle X-ray scattering (SAXS) beamlines enabling grazing-incidence (GIUSAXS) and transmitted (GTUSAXS) experiments on liquid surfaces with negligible loss of X-ray flux. The setup is implemented at the sample stage with ∼0.5 m of additional space and provides incidence angles up to ∼0.6°, corresponding to approximately twice the critical angle of typical reflector materials.

The performance and experience with one of the first commercially constructed conduction cooled superconducting undulators (SCU16) for the BioSAXS beamline at the Australian Synchrotron are described.

The resilience of recently upgraded double-crystal monochromators under increasing power load at Diamond Light Source is discussed. Experimental evidence and modelling are described.

We describe the structural biology resources available at the National Synchrotron Light Source II at Brookhaven National Laboratory and ponder the future for automated experiments, micro-focusing crystallography and structure prediction to inform structural biology studies.

We provide a historical introduction, our thoughts on the current trends including based on papers in this special issue of the Journal of Synchrotron Radiation celebrating the 50th Anniversary of the Stanford SSRL synchrotron radiation and protein crystallography initiative led by Keith Hodgson.

This review commemorates the centenary of the Debye–Waller factor, highlighting its significance in quantifying the impact of thermal vibrations on scattering intensities as well as crystal properties in small-molecule crystallography. It provides an introduction to thermal motion and displacement parameters, offering insights for chemists and crystallographers.

A single grain of the icosahedral AlCuFe quasicrystal extracted from the Khatyrka meteorite has been studied by means of high-resolution synchrotron X-ray diffraction at the ESRF. We found that the mineral is a phason wave modulated icosahedral quasicrystal, a feature already observed for synthetic quasicrystals. This result might be used as a tracer to shed light on the thermal history of the meteorite.

The refinement flexibility of the Hansen–Coppens multipole model is tested on DFT calculated structure factors for the tetra­kis­(μ-acetato)di­aquadicopper model system. The Cu scattering factor performs the best of all the options tried for most of the monitored parameters despite the Cu²⁺ nature of the complex studied. The Hansen–Coppens model performs similarly well when comparing deviations among computational chemistry methods.

The title methyl­ene-bridged bis-N-heterocyclic carbene (NHC) palladium complex exhibits a distorted square-planar geometry around the palladium center, with the six-membered chelate ring adopting a boat conformation.

The crystal structure of the title sulfinate-containing platinate salt features cationic chains composed of 4,4′-bipyridin-1-ium surround slipped-stacked anions of platinum doubly chelated by a sulfinato ligand.