forthcoming articles

The crystal structure of Rb₂[Si₂O₅] has been solved and refined as an incommensurately modulated phase. Each [SiO₄] tetrahedron of the phyllosilicate adopts one of two distinct orientations, and the positions of their constitute silicon and oxygen atoms are modeled using a combination of crenel and harmonic positional modulation functions.

Deep ultraviolet (DUV) optical materials with wide bandgaps and noncentrosymmetric structures are critical for advanced optoelectronic applications such as DUV lithography, high-resolution spectroscopy, and nonlinear optics. The combination of a deep-UV transparency window, a wide bandgap, and a noncentrosymmetric structure renders Pna2₁-KNaSiF₆ a promising candidate for next generation DUV optical windows and nonlinear optical crystals.

A cocrystal of Pregabalin and octanoic acid was synthesized. Different forms are found when lowering temperature, and thermal and structural characterizations are performed for each of these forms.

EuSnAs was discovered as the first arsenide adopting the tetra­gonal NbCrN structure type and its layered structure features corrugated Sn sheets separated by [EuAs] slabs.

Tri­thio­cyanuric acid forms either R₂²(8) dimers or linear chain motifs in nitro­imidazole cocrystals, giving rise to two com­peting drug–coformer supra­molecular binding schemes.

Alumina crucibles act as unintended aluminium sources in Pb-flux syntheses, yielding two heavily disordered metal oxides, with Pb₃GeAl₁₀O₂₀- and BaZnGeO₄-related structures.

A brief overview of the existing data on related UO₂²⁺-containing crystal structures uncovered some peculiarities about three new derivatives. The first crystal structure with simultaneously present H₃O⁺ and Be²⁺ cations was solved. The rigidity of topology to the change of the nature of the fragments and ways to control the atom environment via the ratio of the reagents are discussed.

By altering the metal centre and auxiliary ligand, two chiral lactate-based coordination polymers exhibit distinct helical chirality expressions and properties.

Moisture-sensitive tri­chlorido­selenium tetra­chlorido­oxidomolybdate, α-[SeCl₃][MoOCl₄], was synthesized from MoOCl₄ and Se₂Cl₂, and structurally characterized by single-crystal X-ray diffraction, revealing a layered ionic solid com­prising [SeCl₃]⁺ cations and dimeric [Mo₂O₂Cl₈]²⁻ anions linked through secondary Se⋯Cl inter­actions, with electronic structure analysis indicating semiconducting behavior.

A new imidazole derivative of phenyl­alanine was synthesized, the crystals displaying dimeric and/or tetra­meric structures with unusual water double bridges.

The first crystal structure of the telmisartan–tempol conjugate YK-4-250 is reported, revealing the intra­molecular C–H⋯π inter­actions that stabilize the nitroxide radical while preserving the angiotensin AT₁ receptor antagonist pharmacophore.

Garnets where the mean-square dis­place­ments of the tetra­hedral cations are largest in the direction of adjacent dodeca­hedral cations were discovered through structure refinements of the Na-bearing vanadate garnet series. This peculiar atomic dis­place­ment behaviour occurs when the dodeca­hedral sites are occupied by different cation species with different valences and largely different sizes.

QwenCryoMarker is a universal post-processing framework that removes contamination-induced false positives from any cryo-EM particle picker. Built on the Qwen Image Edit vision-language model, it generates high-precision masks of carbon, ice and impurities, and then filters raw particle coordinates with negligible loss of true particles. Validated on five CryoPPP datasets with four representative particle pickers, QwenCryoMarker consistently improves precision and F₁-score, and outperforms the state-of-the-art contamination segmentation tool by 14.2% in mean intersection over union. It is plug-and-play, dataset-independent and ready for integration into mainstream cryo-EM workflows.

Ultrahigh-resolution crystallography combined with in crystallo Co K-edge XANES shows that cobalamin retains octahedral cobalt coordination in both oxidized and reduced states. These results rule out radiation-induced Co–CN cleavage as the cause of the missing axial ligand in intrinsic factor-bound cobalamin.

Conformational dynamics in the melibiose/Na⁺ cotransporter MelB significantly influence the binding of the primary sugar substrate but have minimal effect on the co-substrate Na⁺. Na⁺ acts as an allosteric activator, increasing sugar affinity by stabilizing the inner barrier and constraining conformational flexibility.

The reaction of the Schiff base ligand N-[(2-hy­droxy­naphthalen-1-yl)methyl­idene]alanine, H₂L, with di­chloro­diorganosilicon compounds, Cl₂SiR₂, yields penta­coordinated silicon complexes LSiR₂.

A lanthanum-based complex with chemical formula [La(tbpa)(Htbpa)(H₂O)₇] where H₂tbpa is 3,4,5,6-tetra­bromo­phthalic acid has been prepared and structurally described.

The title compound consists of a chloro­phenyl ring and acetyl moiety bridged over a thio­urea functional group. In the crystal, N—H⋯S and N—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the a-axis direction. Neither π–π nor C—H⋯π(ring) inter­actions are observed.

In the title phosphate, all of the cations are located on tetra­hedral sites, and the three different tetra­hedra are linked by their vertices to form a double layer stacked along the c-axis direction. The plane formed by the rubidium atoms is sandwiched between the double layers.

The crystal structure of peptidyl-tRNA hydrolase 2 from Candidatus Lokiarchaeum sp. GC14_75 (LokiPth2) shows conformational rearrangements that may be associated with substrate recognition and catalysis. In addition, analysis of the optimal temperature for LokiPth2 activity suggests that this archaeon is a moderate thermophile.

An automated workflow, PolymCrystRefine, has been developed for polymer crystal structure refinement from fiber diffraction data, combining joint force field and intensity-gradient optimization, an ROI-based data exploitation scheme, and a genetic algorithm guided by fiber-specific constraints.

An open-source program for the calculation and visualisation of polarisation-derived properties of crystalline material is described, alongside the integration of a polarising image sensor into a DIY, high-throughput, imaging setup.

A self-supervised deep learning model, Noise2Void (N2V), denoises near-field high-energy diffraction microscopy diffraction images without requiring unobtainable clean data. These images allow for lower segmentation thresholds and detection of smaller and weaker diffraction peaks, often discarded or overlooked with conventional image processing methods. The result is a ∼9% increase in reconstruction confidence and a more accurate representation of fine microstructural features.

A practical and resolution-consistent data-reduction framework is established for ultra-small-angle neutron scattering, guiding users in correcting slit-geometry smearing and multiple scattering to obtain reliable intrinsic scattering profiles across combined ultra-small-angle and small-angle neutron scattering measurements.

An analytical absorption correction for powder X-ray diffraction of flat plate samples in transmission geometry is presented. Independent determination of the optical thickness enables reliable refinement of atomic displacement parameters.

AES-Debye is an accurate, efficient and scalable engine for evaluating the Debye scattering equation that enables total scattering calculations for large atomistic models. Corrected pair-distance binning and numerically robust accumulation suppress discretization artifacts, while parallel CPU/GPU execution enables efficient computation of scattering intensities and pair distribution functions for structural analysis.

A general solution of the problem of observing isoscattering points in the form factors of quasi-spherical particles under contrast variation in a small-angle scattering experiment is presented. It uses the approach of basic functions extended to the practical area by considering experimental isopoints as caustic-type nodes.

Modifications of the fundamental equation of X-ray stress analysis are proposed that allow correction of the hoop and longitudinal stresses obtained from sin²ψ measurements on samples featuring an inhomogeneous surface topography. The formalism is verified by angle- and energy-dispersive measurements performed on a ferritic steel sample with cylindrically shaped regions with different central angles.

The XSS beamline at PAL-XFEL provides a femtosecond time-resolved Bragg coherent X-ray diffraction imaging setup, optimized for tracking transient lattice dynamics and nanoscale strain fields within single crystals during dynamic processes.

SMAXI, a fully open-source, GPU-accelerated software platform that integrates state-of-the-art machine learning and large language model techniques into a unified workflow for X-ray image analysis is presented. SMAXI simplifies high-throughput data processing workflows and overcomes manual image analysis bottlenecks.

Nonlinear scanning of a compact channel-cut monochromator synchronized with an undulator-gap movement system enables fast high-flux X-ray absorption fine structure measurements.

This paper presents a novel kinoform refractive lens and utilizes the beam propagation method to simulate the focusing performance of the lens. The results demonstrate that this lens not only enhances the gain and reduces the FWHM, but also reduces the lens length.

We demonstrate a single-shot hard X-ray spectrometer based on small-angle scattering from glassy carbon that is insensitive to X-ray free electron laser beam-dependent spatial and spectral variations. Comparison with established X-ray Thomson scattering diagnostics using stochastic correlation X-ray spectroscopy demonstrates full-bandwidth coverage with millielectronvolt-scale spectral resolution, enabling reliable single-shot spectroscopic measurements.

Orion, the first BSL-4 synchrotron-based research complex, advances pathogen research by integrating cutting-edge, multi-scale imaging to enhance the understanding of infectious diseases and inform global health policies.

This article proposes a new calculation method and framework for simulating a pink X-ray beam, significantly improving computational efficiency. By comparing it with the experimental data from the beamline, the simulation method is consistent with the actual situation.

Third-harmonic spectral monitoring with an existing bent-crystal spectrometer provides single-shot bandwidth diagnostics and real-time machine tuning for tender X-ray free-electron laser operation, and can be made non-invasive when combined with a suitable beam-sampling grating.

Wide-angle X-ray scattering (WAXS) profiles of DNA duplexes reveal peaks and troughs that reflect real-space, periodic structural features. We draw on information-theory-limited Fourier transforms, atomistic modeling, and residue-index correlation maps, to link the observed WAXS peaks to known structural features of DNA duplexes, introducing a new way to characterize nucleic acid structures.

Single-particle cryo-EM will soon equal the number of yearly entries in the Protein Data Bank from structures determined by X-ray crystallography. Considering the growing outreach of cryo-EM, it is timely to remind users of and define typical terms important for understanding the underlying fundamental physical concepts and key basics of single-particle cryo-EM and image processing, which are particularly relevant for the expanding cryo-EM community, including for newcomers and scientists joining from related fields.

A novel vacuum-compatible liquid sheet jet nozzle, utilizing a second gas sheath, successfully generates stable aqueous films under 100 nm in thickness, overcoming previous freezing limitations in vacuum environments. This development simplifies operations and is demonstrated to be viable for high-repetition-rate X-ray scattering measurements at X-ray free-electron laser sources, broadening the applications for studying matter in solution.

This review summarizes recent experimental and theoretical advances in the magnetism of quasicrystals and their approximant crystals, and formulates three complementary and hierarchical design principles – valence electron concentration, crystal electric field-induced anisotropy and structural control of magnetic frustration – as primary tools for systematically tuning the magnetic ground states in these compounds.

Post-acquisition super resolution (PASR) is a pre-processing step which can be utilized to exceed the resolution limit of already-acquired data if the limit is reached. It is designed to be as minimally invasive to all general single particle workflows as possible, allowing users to choose which suite they prefer.

The title compound, C₂₀H₁₉F₃O₄, crystallizes with two independent mol­ecules with similar geometry. In both mol­ecules the tetra­hydro­pyran, cyclo­hexene and cyclo­hexane rings of the xanthene moiety adopt half-chair, half-boat and chair conformations, respectively.

The asymmetric unit of the title 3-(4-methyl­phen­yl)-5-phenyl-1,2-thia­zole compound comprises two independent mol­ecules with nearly planar geometries. No classical hydrogen bonds are found in the crystal structure.