forthcoming articles

A technical update of the Becker–Coppens (1974) recipe for estimating extinction factors in spherical crystallites or grains is provided, addressing limitations in scenarios with higher Bragg angles or stronger extinction effects, as well as providing improved precision in general. The work utilizes modern computing capabilities and improved recipes are provided for easy community adoption.

This study offers a comprehensive analysis of facet growth during directional solidification of salol, focusing on the dynamic evolution of the solid–liquid interface. A novel strategy was developed to identify the crystallographic nature of the observed facets[faces] [here and throughout the paper], whose growth is mainly governed by two-dimensional nucleation, with deviations attributed to competitive growth processes.

Crystal chemical rules are powerful tools to understand and rationalize inorganic crystal chemical structures. Using an automated approach, Beck's extended coordination number rule is proven to correctly rationalize the coordination within 82.2% of all ternary fluorides.

Phase transformations and the nature of negative thermal expansion (NTE) was studied at the atomic level usingin-situ single-crystal and powder X-ray diffraction of Ho,Tm-doped Yb₂Mo₃O₁₂ crystals grown by the flux-melt technique. The thermally enhanced emission was attributed to the NTE of the crystal structure. The high-temperature luminescence study shows the potential of Yb³⁺, Ho³⁺, Tm³⁺-doped crystalline systems for developing a highly sensitive ratiometric optical thermometer by exploiting efficient energy transfer.

Hydrated sodium hypodiphosphates, Na_x(H_4–xP₂O₆)·nH₂O (x = 1–3) were obtained by solution crystallization. Post-crystallization dehydration was used to obtain new crystalline anhydrous forms. This approach resulted in a systematic description of 12 different crystalline forms in sodium–hypodiphosphate–water system.

The molecular dynamics method was used to confirm that SDS can act as a hydrate promoter, and it was demonstrated that SDS causes the structure of hydrates to be different from the standard Type I structure.

A new nickel coordination polymer electrode material for hybrid supercapacitors, Ni–mba–K(Na) (where H₂mba is 2-mercapto­benzoic acid), has been prepared successfully. As a hybrid capacitor electrode material, Ni–mba–K(Na) exhibits the characteristics of battery-type electrode materials but demonstrates a capacitor-level power density and cycling stability. This structure and performance have rarely been investigated.

Seven substituted di­thiol­ene com­pounds featuring diverse functional groups were synthesized through nucleophilic substitution, cyclo­condensation, and transchalcogenation reactions. Structural characterization by single-crystal X-ray diffraction revealed distinct crystallographic systems and inter­molecular inter­actions, further supported by Hirshfeld surface and 2D fingerprint plot analyses. Selected derivatives were evaluated for anti­proliferative activity against the NCI-60 cancer cell line panel, exhibiting the lowest cell-growth percentages and negligible toxicity against normal cells.

Methods for the reproducible preparation of three hydrated solid forms of the anti­viral com­pound tecovirimat (forms I, III and V) are presented and their phase purity was verified by powder X-ray diffraction using Rietveld refinement. Two previously unknown crystal structures (forms I and V) were determined. A com­parative analysis was made of the hy­dro­gen-bonding motifs and packing architectures.

This report describes the first protein structure of a new glycoside hydrolase family 30 subfamily which specifically degrades the biomass derived polysaccharide xylan.

The use of X-rays and electrons for diffraction and imaging of soft biological samples is compared.

Crystal structures of the autophagy protein Fsc1 reveal conserved fasciclin features and a stable dimer interface that illuminate its possible role as a scaffold in autophagosome–vacuole membrane fusion.

This study reports the first crystal structure of human TANGO2, mutations of which are responsible for TANGO2 deficiency disorder. The crystallographic analysis demonstrates that interactions between heme and TANGO2 are nonspecific, helping address ongoing questions about TANGO2's role as a heme-trafficking protein.

The paper presents and explains a workflow program for automatically deriving, optimizing and executing complex multi-sweep diffraction experiments for macromolecular crystallography at synchrotron beamlines.

This study presents a 2.0 Å crystal structure and determined the nickel binding capacity of the Proteus mirabilis nickel chaperone, UreE. UreE is essential for the delivery of nickel to the metalloenzyme, urease, which is key for the ability of P. mirabilis to cause urinary tract infections.

Structures of the monomeric and intertwined dimer of the Acylphosphatase from Escherichia coli shed light on the molecular basis of its 3D-domain-swapping

The first unbound crystal form of full-length TIMP-1 provides a platform for crystallographic fragment screening-based drug discovery in cancer and multiple sclerosis.

We characterize the formation of a ferryl state of a dye-decolourizing peroxidase by drop-on-chip serial femtosecond crystallography and also by modulation of the heme redox state using dose-resolved serial synchrotron crystallography.

The tetra­cyclic ring systems of the two title structures are essentially planar. Mol­ecules are linked by hydrogen bonds N—H⋯O=P, forming rings of graph set R²₂(12).

The title compound, [SmI₂(C₂₂H₂₈O₇)]·0.5C₄H₁₀O₂ or Sm(dibenzo-21-crown-7)I₂, was obtained as a minor product by layering di­meth­oxy­ethane solutions of SmI₂ and dibenzo-21-crown-7. The asymmetric unit consists of one Sm(dibenzo-21-crown-7)I₂ moiety and half a di­meth­oxy­ethane solvent mol­ecule in the outer sphere.

A π-conjugated N-donor ligand links μ₂-iodido-bridged dinuclear [Bi₂I₈]²⁻ units to afford a rare one-dimensional anionic iodido­bis­muth(III) coordination polymer, which was synthesized and structurally characterized by single-crystal X-ray diffraction.

High-resolution X-ray structures of carbonic anhydrase II in complex with two 1,3-oxazole-containing sulfonamide inhibitors define the interactions responsible for their exceptional inhibitory potency and reveal how subtle ligand instability can influence electron-density interpretation and model refinement.

Herein, 1.6 Å diffraction and subsequent structure solution of an acylated GLP-1/GIP analogue lipopeptide is reported. This represents the first published data on the crystal structure of an unbound GLP-1 and/or GIP analogue lipopeptide.

Here, we document the generation of a T7 Express ΔcybC strain allowing contaminant-free expression of the anti-BRIL Fab BAG2. We also report the crystal structure of BAG2 in complex with native cytochrome b₅₆₂, a complex arising from expression in canonical Escherichia coli strains.

Structural analysis of the GH85 enzyme endo-β-N-acetylglucosaminidase HSα reveals a novel domain that is potentially involved in complex N-glycan recognition.

McStas simulations of a recent time-of-flight characterization of the PF1B instrument at the Institut Laue-Langevin show good agreement with the current beamline model, while also highlighting some opportunities to refine parameters of the simulation using the collected time-of-flight data as a benchmark.

This paper explores the options for upgrading the cold neutron source at the Budapest Research Reactor.

The first one-dimensional implementation of the Trench-MWPC technology was carried out in a large (1.5 m radius and 160° angular coverage) curved ³He-based detector for the D20 high-resolution high-intensity neutron diffractometer at the Institute Laue Langevin.

This paper introduces LaueMatching, a rapid and robust algorithm for indexing Laue diffraction patterns using a pre-computed simulation library. It employs pattern-correlation matching, overcoming challenges like weak signals, missing peaks and highly distorted peaks from complex microstructures often faced by traditional peak-finding methods.

A computation algorithm for plesiotwinning analysis is presented, based on the derivation of coincidence-site lattices.

VITESS 3.8 introduces modernized neutron-source modeling with new artificial-intelligence-based and KDSource modules, plus expanded component support including a prism module and NCrystal-integrated sample module. It also delivers major upgrades to existing modules and multiple new features, advancing the simulation framework.

This study demonstrates that static flat-field calibration is insufficient for high-energy X-ray scattering measurements of dilute samples due to pixel-level instabilities in CdTe detectors. By introducing a dynamic flat-field correction using periodic water reference measurements, the method improves pair distribution function data quality by nearly 50%, enabling more precise characterization of weakly scattering systems.

An experimental method for absorption correction of powder samples containing highly neutron absorbing elements is reported.

This paper reports the structure of the ultrawide-bandgap semiconductor β-Ga₂O₃:Fe subjected to B⁺ implantation. Advanced methodological issues in the use of complementary high-resolution X-ray diffraction, X-ray reflectometry and high-resolution transmission electron microscopy in the analysis of the β→γ phase transformation in an irradiated monocrystal of β-Ga₂O₃ are considered.

LamelODF is a MATLAB-based toolbox aimed at simplifying the automated extraction of orientation distribution functions (ODFs) from 2D X-ray diffraction data of lamellar minerals in transmission mode. It accommodates both laboratory and synchrotron data formats, providing an integrated pipeline from raw data to spatially resolved textural maps, enabling robust quantification of orientation parameters and mineral phase discrimination.

The high-efficiency 14-analyser X-ray Emission Spectrometer that offers novel capabilities has been developed for I20-Scanning at Diamond Light Source

We introduce a high-performance Python-based XAS denoising package called XASDenoise, which implements our newly developed stationarity warping method and advanced denoising techniques based on Gaussian Process regression and a convolutional autoencoder.

A transition-edge sensor (TES) enables simultaneous measurements of HERFD-XANES, RXES, and RIXS with a high-energy resolution. This study employed a TES to investigate caesium (Cs) compounds at the Cs L_II-edge (5359 eV).

This report introduces the newly commissioned hard X-ray ptychography endstation at the Taiwan Photon Source, TPS 25A2, detailing the instrumental specifications and demonstrating a benchmark spatial resolution of 6.9 nm in 2D, showcased through the imaging of a standard test pattern, inorganic nanoparticles, and a complex biological structure.

A setup for fielding high-pressure samples contained in diamond anvil cells (DACs) at the LCLS X-ray free electron laser is described and example powder X-ray diffraction data presented. Future prospects for experimental capabilities in DACs enabled by the LCLS such as short pulse laser interactions and multiple pulse modes are discussed.

The effect of tissue processing techniques, including fixation and embedding, on the structural information obtained from scanning small-angle X-ray scattering of muscle and connective tissue has been studied. This provides a framework for sSAXS users working with soft tissues to make an informed choice on the sample preservation method, tailored to their own requirements.

This study introduces inclined scanning three-dimensional X-ray diffraction microscopy (i-S3DXRD) that enables three-dimensional orientation mapping of planar polycrystalline materials, revealing the thermal fatigue mechanism of Pb-free solder joints.

An X-ray scattering setup designed to capture small- and wide-angle X-ray scattering scattering on a single, large area detector features a partially transmissive beamstop that facilitates non-invasive recording of X-ray beam position and intensity during acquisition of X-ray scattering images. The integrated transmitted intensity allows different datasets to be put on the same absolute scale and thereby achieve accurate differencing.

The ClearXCam is a diamond-based camera for synchrotron X-ray beams. This imaging detector has 2304 pixels for real-time X-ray beam monitoring with frame rates as fast as 100 Hz. The system provides quantitative beam diagnostics for synchrotron facilities, enabling rapid beam focusing and continuous monitoring of beam position and structure and may facilitate beamline automation efforts.

AXIS (AI-based Crystal Identification System) combines artificial intelligence with an iterative Lab-In-The-Loop approach for automated crystal detection. AXIS ensures high performance in crystal detection, requires small size training datasets and facilitates rapid adaptation to local and changing conditions at any given facility.

Two chlorido and two chelating pyridinyl­imino­benzoic acid ligands coordinate a cobalt(II) centre with the carb­oxy­lic being non-coordinating.

Single crystals of tri­benzyl­tin(IV) iodide, prepared from hexa­benzyl­distannoxane, Bz₃SnOSnBz₃, and hydro­iodic acid, have been characterized by single-crystal X-ray diffraction in order to clarify some inconsistencies in the original structure determination. In particular, the present study provides a significantly longer tin–iodide distance, which corresponds much better with those in related structural studies.

Re-refinement of [Nd₂(SO₄)₃(H₂O)₄] led to higher precision and accuracy of the structure model, including localization of all H atoms.