forthcoming articles

Direct derivation of anisotropic atomic displacement parameters is possible using molecular dynamics simulations of supercells at finite temperature.

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 → ∞.

With an increasing number of refined MicroED structures available to the community, lessons can be learned of their profiles and quality, as well as of best practices.

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.

A method for multi-crystal data collection and the software programs Dozor, Dozor-m2 and Resheteau for the detection of individual crystals, the determination of their positions on a sample holder and the estimation of their dimensions and shapes based on double raster X-ray scans are presented.

The coordination geometry around the platinum atom is square-planar. In the crystal, dimers with R²₂(8) motifs, formed by pairs of N—H⋯N hydrogen bonds, are connect to each other through pairs of weak C—H⋯Cl inter­actions, forming a R²₂(16) motif and creating parallel ribbons along the [011] axis direction. The mol­ecular pairs are connected by C—H⋯π and π–π inter­actions, forming parallel ribbons along the b-axis direction.

In the reported crystal structure, the central furan rings lies on twofold rotation axis in space group C2/c with the furan ring and imine groups of adjacent mol­ecules participating in C—H⋯N inter­actions to give furan-ring-centered hydrogen-bonded chains extending along [101].

The title copper(II) complex exhibits a distorted octa­hedral geometry in which the Cu^II cation is coordinated by the bidentate picolinate and monodentate perchlorate ligands. The crystal structure features a unique outer-sphere protonated thia­diazole cation inter­acting via hydrogen bonds. Hirshfeld surface analysis underscores the dominant role of O⋯H/H⋯O inter­actions in the crystal packing.

The title compounds, C₂₃H₂₂O₄, (I), and C₂₄H₂₄O₅, (II), differ in the presence of a meth­oxy atom instead of a hydrogen atom between two meth­oxy groups at the phenyl ring, which greatly affects the mol­ecular conformations and the symmetries of the crystals.

The structures of three 4-methyl­pyridinium tetra­halogenidoaurate(III) halides, one also including a di­chloro­iodate(I) anion, are presented. The crystal packings involve hydrogen, halogen and coinage bonds, and display prominent substructure types involving the cations and halides or the anions alone.

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

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.

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 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.

Two recently reported quantitative phase analysis (QPA) methods—the direct derivation method (DDM) and the unit-cell scattering power method—have been further developed into the C_k-corrected DDM and the molecular scattering power method, respectively. These methods are compatible with the conventional Rietveld QPA routine, as demonstrated through quantification of disordered clay mineral phases using the TOPAS software.

An analytical model is presented that successfully describes how out-of-phase boundaries in epitaxial thin films of layered materials affect X-ray diffraction (XRD) peak profiles. It is applied to describing the experimental XRD profiles of two types of Aurivillius oxide thin films: SrBi₂(Ta,Nb)O₉ and Bi₄Ti₃O₁₂.

The first combined analysis is presented of X-ray dark-field signals and small-angle X-ray scattering curves from several samples producing different sources of scattering.

Pydidas is a new Python package for processing X-ray diffraction data, offering a user-friendly interface and versatile processing options. It includes a graphical user interface for the entire data processing pipeline and is intended to be easily accessible for non-experts.

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.

A robust integration is introduced of the extended-range high energy resolution fluorescence detection technique, multiple-crystal spectrometers and binary data splicing techniques for the further refinement of spectra in X-ray emission spectroscopy, revealing deeper insights into material properties and atomic transitions.

A versatile Mamba-based software framework for automated attitude tuning of beamlines is reported, which is expected to be able to cover most attitude-tuning needs (beam focusing, sample alignment etc.) in a simple and maintainable way. As well as a few real-world examples at the High Energy Photon Source and Beijing Synchrotron Radiation Facility, both in China, 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.

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.

A set of crystallographic structures has been obtained for small antiviral protein LCB2 using molecular replacement models from six different structure-prediction programs. This set of structures can be interpreted as a multiconformer ensemble, improving the quality metrics and offering an interesting insight into side-chain dynamics.

Single-crystal X-ray structures measured at 20 K to high resolution were refined with structure-specific restraints from quantum chemical molecule-in-cluster and full-periodic computations, which permits benchmark levels of theory of varying sophistication. Restraints can then `augment' low-quality crystal structures, with other possible applications.

In the redox-active title compound, a 2,2-bi­pyridine derivative tethered to two N-methyl­pyridinium moieties as electron reservoirs. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF₆]⁻ anion and a CH₃CN mol­ecule. The crystal structure features hydrogen-bonding and π–π inter­actions.

The title solvate, [Pd(C₅H₅NO₂)(C₂₈H₃₈N₂O₂P₂)]·0.5C₇H₈, consists of a palladium(0) centre coordinated by a chelating α,α′-bis­[tert-but­yl(6-meth­oxy­pyridin-2-yl)phosphino]o-xylene mol­ecule and an N-methyl­maleinimide ligand binding in an η²-coordination mode.

The asymmetric unit of the title compound, [Fe(C₁₀H₈N₂)₃][C{C(CN)₂}₃], contains an iron-dipyridyl unit and one third of two crystallographic independent tris­(di­cyano­methyl­idene)methane­diide units. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.

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

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.