forthcoming articles

An algorithm is described to recover super-temporal resolution dynamics of X-ray scattering profiles of photo-excited biomolecules in solution from pump–probe X-ray solution scattering data.

Scanning tables for the layer groups are presented, listing the crystal symmetries for all rational lines in all layer groups (describing monolayer crystals). This has applications for linear defects and domain walls in 2D materials.

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 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 → ∞.

The structural characterization and role of solvent molecule in the crystal packing of three new hydrated salts formed by ethacridine and fluorobenzoic acids. The structural characterization and role of solvent molecule in the crystal packing of three new hydrated salts formed by ethacridine and fluorobenzoic acids.

Seven ammonium salts of hypodi­phospho­ric acid, H₄P₂O₆, are described in terms of their crystal structure, phase transitions, dehydration and decomposition using SC-XRD, VT μ-PXRD, DSC and TGA.

The extended Zintl–Klemm concept (EZKC), applied satisfactorily to rationalize the structures aluminates and silicates, also accounts for the structures of ternary phospho­nitrides.

A description of the FullProf Suite of programs for magnetic structure determination is given. Different types of magnetic structure factors are discussed, and links to examples and tutorials for using the programs are provided.

A cobalt(II) com­pound, synthesized by reaction of Co(NO₃)₂·6H₂O with 5-nitro­benzene-1,3-di­carb­oxy­lic acid and 4,4′-bis­(2-methyl-1H-imidazol-1-yl)-1,1′-biphenyl in a mixture of H₂O and di­methyl­formamide (DMF), exhibits a new three-dimensional threefold inter­penetrated framework, which can be simplified to a dmp net. The title com­pound displays a highly selective and sensitive sensing for nitro­furazone (NFZ) in aqueous solution. In addition, the possible fluorescence quenching mechanisms toward NFZ are further investigated.

The present study deals with the synthesis and properties of two Ru^II polypyridyl com­plexes containing 2,2′-bi­pyri­dine derivatives and one PF₆⁻ counter-ion. The investigation employs a combination of spectroscopic, X-ray diffraction and DFT com­putational methods to characterize the com­plexes.

The mol­ecule of the title compound adopts a non-planar geometry. A significant feature is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, mol­ecules are linked through inter­molecular N—H⋯S hydrogen bonds, forming inversion-related dimers with an R²₂(8) ring motif.

The structure of a 2-methyl-1H-imidazol-3-ium-trimesate compound was determined by single-crystal X-ray diffraction. The compound is mixture of protonated and deprotonated mol­ecules.

The title mono-periodic coordination polymer features ten-coordinate Sr²⁺ ions, zwitterionic L-histidine ligands and nitrate anions.

The crystal structure of a new polyrotaxane Zn^II coordination polymer, {[Zn₂(2,6-PDC)₂(bix)₂]·9H₂O}_n, is comprised of dinuclear macrocyclic units and a zigzag chain-like structure extending parallel to [101].

The asymmetric unit of the title compound, C₁₀H₁₂N₄O, consists of two independent mol­ecules differing in the rotational orientation of the 2-azido­acetamido group.

The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, inter­molecular O—H⋯N hydrogen bonds link the mol­ecules into infinite chains along the c- axis direction. π–π stacking inter­actions between the benzene rings of adjacent mol­ecules help to consolidate the three-dimensional architecture.

The reaction of dibenzonorcarynyliden(e/oid) with phencyclone was recently reported to give a congested spiro­pentane with endo stereochemistry. Herein it is reported that, in sharp contrast, an analogous reaction using tetra­cyclone, instead of phencyclone, gives the highly crowded title spiro­pentane but with exo stereochemistry as determined by X-ray crystallography.

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.

All crystal-based structural biology methods, including X-ray crystallography, serial synchrotron and serial femtosecond crystallography, and electron diffraction, require the preparation of biomolecular crystals. This article covers strategies for careful sample preparation in crystallization experiments to increase the chance of success.

Cryo-EM structures of M. tuberculosis imidazole glycerol phosphate dehydratase suggest that the enzyme exhibits a 24-mer assembly with 432 symmetry in both apo and small-molecule-bound states.

Sucrose phosphorylases catalyse a bi-bi reaction that interconverts sucrose and phosphate into glucose α-1-phosphate and fructose. Here, we present the first crystal structure of a sucrose phosphorylase from a marine organism.

A statistical model for complex oxide superlattices is introduced. The model can be applied in kinematical calculations of X-ray diffraction intensities for epitaxially grown samples.

The mechanical behavior of piezoelectric ZnO nanowires was studied, demonstrating a fracture strength of up to 3 GPa, significantly higher than bulk ZnO. This enhanced strength increases energy harvesting potential and reveals unexpected plasticity with dislocation storage in the basal plane.

A comparison is reported of the modulation of intensity with zero effort (MIEZE), a neutron spin–echo (NSE) technique, and neutron time-of-flight (ToF) spectroscopy, a conventional neutron scattering method. The basis of this comparison is provided by measurements performed on pure water under the same measurement conditions.

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.

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.

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

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 materials. 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.

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.

By coupling asymmetrical-flow field-flow fractionation to small-angle X-ray scattering (AF4–SAXS), we enable precise, size-resolved analysis of polydisperse samples. Our automated AF4–SAXS system at the EMBL P12 beamline streamlines workflows, making advanced characterization accessible to both novice and experienced users, with principles adaptable to other facilities.

A synchrotron-based multi-modal approach shows the presence of a new vanadium-containing compound in basic-oxygen-furnace slags.

The superconducting wiggler beamline IMAGE at the KIT Light Source, dedicated to full-field hard X-ray imaging applications in materials and life sciences, with a focus on high-throughput computed tomography, laminography experiments and systematic in situ and operando studies, is described.

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.

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.

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.

We demonstrate an advanced scattering method for accessing the 3D reciprocal space of crystalline structures forming in a rapidly supercooled noble-gas liquid using a combination of femtosecond X-ray diffraction and X-ray cross-correlation analysis.

The title indolothiopyrane imine, C₂₅H₂₀N₂O₂S₂, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.

In the title salt, the cation is protonated at the thia­zole N atom and in the anion, the sulfonate group is deprotonated and an intra­molecular O—H⋯O hydrogen bond occurs. In the crystal, cation-to-anion N—H⋯O and anion-to-anion O—H⋯O hydrogen bonds link the component ions into (101) sheets.

In the title compound, C₁₀H₁₂N₂O₄, the four substituents lie out of the phenyl plane by varying degrees. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.

The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water mol­ecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the bc plane.

In the title disordered co-crystal, C—H⋯Br hydrogen bonds link the mol­ecules into centrosymmetric dimers, enclosing R²₂(16) ring motifs.

The structure of the cadmium-bound model ligand, 3,3-dimethyl-1-[(E)-[phen­yl(pyridine-2-yl)methyl­idene]amino]­thio­urea (Bp44mT), which is used across medicinal chemistry and in metal-based nanoparticles research has been determined and analyzed·This complex is used to gain insight to the specificity and selectivity of the ligand and to model how 3,3-dimethyl-1-[(E)-[phen­yl(pyridine-2-yl)methyl­idene]amino]­thio­urea might be used in chelation to counter metal poisoning and for environmental remediation.

The title compound [Pr^III₂(HCAM)(ox)₂(H₂O)₄]·4.29H₂O features a two-dimensional coordination polymeric framework of Pr^III with partially deprotonated chelidamic acid (HCAM²⁻) and oxalate (ox²⁻) linkers. The two-dimensional sheets further assemble through hydrogen bonding and π–π inter­actions into three-dimensional supra­molecular architecture.

The mol­ecules of the title compound form acid–acid homodimers in the crystal structure.

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.