forthcoming articles

A comprehensive classification of coplanar and non-coplanar spin point groups, with and without time-reversal symmetry, is presented together with an analysis of the symmetry-allowed spin splitting of electronic bands. New spin textures with leading orders ℓ = 5, 7 and 9 are identified, and LaMnAu₅ is proposed as a real material exhibiting ℓ = 5 spin splitting.

A hardening metastable platelet precipitate in Al–Mg–Cu–Ag alloys develops a quasi-crystalline structure that incorporates structural units and atomic configurations from both the T-(Al,Zn)₄₉Mg₃₂ and η-MgZn₂ equilibrium phases.

Structures are reported for complexes of the alkali and alkaline earth metals with violurate anions, coordinated and uncoordinated water molecules being the only other structural components. The presence in the small organic molecule of several potentially coordinating atoms and of hydrogen bond donors and acceptors leads to a rich variety of structural features.

The hemi-pentane solvate of the pincer complex Fe^iPrPCP(CO)(COPr)(NC^tBu) loses solvent in a topotactic reaction resulting in an oriented intergrowth of the hemi-solvate and the non-solvate. The two domains can be considered as polytypes.

The crystal structure of high-temperature modification of Tb₂Ni₂Mg₃ was successfully solved and refined using single-crystal X-ray diffraction data in space group P1, a = 5.368 (2), b = 8.291 (4), c = 10.732 (5) Å, α = 94.83 (4)°, β = 97.97 (4)° and γ = 104.18 (4)°, R1 = 0.037, wR2 = 0.099. The phase transition process begins at a temperature of 543.65°C[816.8 K], and ends at 576.65°C[849.8 K]. The total enthalpy is 58.22 J g⁻¹.

The crystal structure of Pb₄Sr₁₄Fe₂₃O₅₂, a phase synthesized in 2006 whose structure remained unsolved so far, has been fully determined by combining three-dimensional electron diffraction with atomic resolution STEM imaging. The study reveals a commensurately modulated sheared structure derived from the parent ferrite Sr₄Fe₆O_13–δ.

This work details the design, synthesis and characterization of novel high-efficiency catalyst materials for improved chemical transformations. The results demonstrate superior reaction yields and selectivity under optimized conditions.

In the flexible multicom­ponent system of caffeine, 4-chloro-3-nitro­benzoic acid and methanol, the solvent mol­ecules are occupationally disordered. The acid mol­ecule exhibits intra­molecular strain between the Cl atom and the disordered nitro group, with anharmonic displacements of the Cl atom and the O atom of the shortest N—O bond.

The low-tem­per­a­ture phase of the title com­pound crystallizes in P2₁, but the cell is pseudo-tetra­gonal. Twinning arises via two equal axes and a monoclinic β angle of 90.05 (2)°, and also by inversion. The twinning was successfully analysed, leading to a satisfactory structure (wR2 0.067).

Salt forms of 4-phenyl-1-[phen­yl(pyridin-2-yl)methyl­idene]thio­semi­car­ba­zide (chloride, nitrate and thio­cyanate salts) are air stable in the solid state. They crystallize as E isomers; however, both E and Z isomers were found using NMR spectroscopy (DMSO-d₆ solutions).

X-ray structures of the relaxase of the pLS20 plasmid are presented in apo and DNA-bound form. In the apo form, the active site is covered by a lid, whereas the DNA-bound structure reveals a cross-over mechanism, exchanging the active site residues of two protein molecules

Endogenously expressed F-plasmid TraT forms decameric and undecameric assemblies with closely similar protomer folds, locally adjusted intersubunit contacts and different cavity dimensions.

The structural and biochemical studies of human inorganic pyrophosphatase 1 (hsPPA1) reveal how metal ions, phosphate, redox conditions, substrate binding and active-site residues govern pyrophosphate hydrolysis. These insights elucidate the enzyme's molecular mechanism and provide a basis for the rational development of hsPPA1-targeted anticancer therapies.

Crystal structures of the reversibly photoactivatable green fluorescent protein KiNG in its non-photoactivated and photoactivated states, combined with site-directed mutagenesis, show that kindling proceeds through light-driven trans-to-cis chromophore isomerization coupled to a concerted rearrangement of five residues in the chromophore cavity and is not accompanied by any change in chromophore protonation.

Mycobacterial EF-G1 mediates both ribosome recycling and tRNA translocation, in contrast to mycobacterial EF-G2, which acts as a stress-specific factor.

The conformations of Aib derivatives prepared using azirine coupling consistently show a progressive turn between the alignments of the two amide groups with torsion angle twists of 37–66° when a terminal –N(Me)Ph group is present. Four such examples are presented here. Similar conformations are common when this group is replaced by a carb­oxy­lic acid group, but a rarer almost planar example is also reported here.

In the title compound, the pheno­thia­zine units adopt nearly planar conformations, with a butterfly angle of 2.31 (7)°, and are almost perpendicular to the central benzene ring. Slipped π–π stacking inter­actions, weak C—H⋯π contacts and van der Waals inter­actions between the alkyl chains contribute to the crystal packing.

The hitherto unknown tantalum nitride, Ta₄N₂₀·xN₂, representing the most nitro­gen-rich compound in the Ta–N system reported up to date, has been synthesized under high-pressure and high-temperature conditions and characterized by synchrotron single-crystal X-ray diffraction. The structure comprises a three-dimensional Ta–N framework with channels accommodating N₂ mol­ecules.

The formation of a co-crystal sustained primarily by two varieties of π-type halogen bonds between 1,4-di­iodo­perchloro­benzene and stilbene is reported.

In the title compound, the two heterocyclic systems are connected by a nitro­gen atom and an intra­molecular hydrogen bond N—H⋯N. The exocyclic C=N double bond shows an E configuration. The associated N_thia­zole—C_thia­zole=N angle of 129.58 (4)° is very wide. The triazinane ring displays a flattened boat conformation. Mol­ecules are linked into inversion-symmetric dimers by a further N—H⋯N hydrogen bond.

The crystal packing of the title compound is governed by O—H⋯N and N—H⋯O hydrogen bonds together with weak N—H⋯π inter­actions. Hirshfeld surface and DFT analyses complement the structural characterization.

The structure of the disease-relevant human mARC1 M187K variant was determined at 1.63 Å resolution after iterative micro-seeding. The variant does not display relevant perturbations of the overall protein fold or active-site structure, but differential scanning fluorimetry detects a pH-dependent decrease in overall protein stability associated with the M187K amino-acid exchange.

The crystal structure of hen egg-white lysozyme in complex with the dye eosin B reveals multiple contacts between the protein and dye molecules involving electrostatic, hydrogen-bonding and hydrophobic interactions.

A new technique that allows to compute the indirect Fourier transformation of small angle scattering data of interacting particles with a minimum of model assumption.

Small-angle neutron scattering (SANS) contrast-variation phenomena, observed in the intensity variations of 001 and 002 reflections from gyrolite, could be interpreted by fitting the model function with a parabolic shape, derived from the crystal structure of gyrolite. Analyzed results indicated the continuous replacement of H₂O with D₂O in the interlayer sites of gyrolite and the shifts of H and D atoms from the original positions determined by X-ray analysis.

We present two Python packages (mlgidDETECT and pygidFIT) for fast and reliable machine-learning-based detection and conventional fitting of Bragg peaks and Debye-Scherrer rings in grazing-incidence diffraction data.

George Sheldrick had a keen interest in crystallography education. This included being a frequent speaker at crystallography schools and the open sharing of his presentation slides. He was also a university professor teaching undergraduate crystallography and structural chemistry alongside his supervision of generations of PhD students. The predominance of the SHELX chemical crystallography software suite meant that its users' manual shaped the education of a very high proportion of all crystallographers.

This study introduces a novel method integrating dynamic centroid correction (DCC) and successive difference correction (SDC) to overcome centroid drift and dual-period distortion in line-beam X-ray diffraction, enabling high-precision strain analysis at the 10⁻⁶ level. The DCC–SDC method provides a robust, hardware-free solution for accurate residual stress characterization in thin coatings and elongated materials.

This paper describes how single-pulse femtosecond X-ray diffraction at the European XFEL can be used for the analysis of microstructures. The approach uses the Rietveld method for samples submitted to laser-driven shock compression, with [we provide] a critical assessment of the calibration procedure and reconstruction capabilities.

In small-angle X-ray scattering tensor tomography experiments the 3D reciprocal-space map is reconstructed, which contains information about the scatterer's size, shape, polydispersity and orientation. The deconvolution algorithm can separate the shape and size information from the orientation information and yields the scatterer's orientation distribution function.

Sample–sample two-dimensional correlation spectroscopy was used successfully to detect similarity or collinearity among a series of lanthanide complexes based on their single-crystal X-ray diffraction patterns.

This work enables powder-diffraction analysis of crystal shape and lattice deformation beyond predefined shape models by treating the two effects as coupled yet independently refinable degrees of freedom. This capability is achieved by extending the established common volume function formalism, allowing unified refinement of shape, lattice deformation and their relative misorientation.

A Talbot grating interferometer was used to characterize the effective transverse coherence at the DanMAX beamline at the MAX IV electron storage ring, demonstrating sensitivity to temporal fluctuations in the spatial coherence of the synchrotron beam.

This work presents a theoretical explanation of X-ray grating interferometry (XGI) for characterizing spatial coherence and source size for diffraction-limited storage rings. It reveals what XGI actually probes and clarifies the conditions under which source size can be reliably characterized.

It is shown how to measure and remove the time correlations introduced into high-speed X-ray photon correlation spectroscopy data by a non-uniform storage ring fill pattern.

A dedicated dual-containment heated sample holder has been developed for in situ SAXS studies of radioactive solutions under controlled temperature conditions. Validated at the MARS beamline using Ce(IV) hydrolysis as a plutonium surrogate, the device enables reliable temperature-dependent investigations of radioactive liquid systems at synchrotron facilities.

Three-dimensional electron diffraction (3D ED) has been developed for structural analysis of metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) that are inaccessible to conventional X-ray methods. This review highlights recent advances in applying 3D ED to framework materials, including discovery and structure determination of novel MOFs and COFs, and obtaining chemical insights.

The reaction of 2-amino-3-chloro-5-tri­fluoro­methyl­pyridine with copper(II) chloride dihydrate in aqueous HCl generated the title compound. The structure comprises discrete cations and bichloride bridged chains of Cu^II ions with an additional terminal chloride ion attached to each Cu²⁺ ion. N—H⋯Cl hydrogen bonds are observed between the pyridinium and amino N—H donors and chlorido ions, and halogen bonds between the chlorido ions and fluorine atoms.

The title compound is an asymmetric P,P,N ligand consisting of tert-but­yl(2-pyrid­yl)phosphino and di-tert-butyl­phosphino groups bridged by a 1-N-phenyl­pyrrole core. The dihedral angle between the pyrrole and phenyl rings is 75.85 (6)°. In the extended structure, inversion dimers linked by pairwise C—H⋯π inter­actions are observed.

Crystal structure of an Ni^II–porphyrin-based macrocyclic com­pound with a chloro­form chlathrate.