forthcoming articles

We study the dynamics and entropy of dynamical systems arising from two-dimensional random substitutions, exhibiting both local disorder and global order, as shown by positive topological entropy and the presence of non-trivial pure-point components in the diffraction spectrum.

A new selenite-sulfate compound Ag₄Cu(SeO₃)₂(SO₄), was successfully obtained through a conventional hydro­thermal method. The compound exhibits layered structures formed by the arrangement of 1D chains in the bc plane.

The study of the mineral eveslogite reveals a unique structure based upon two types of nanoscopic heterosilicate-based tubules.

The title Schiff base compound was synthesized by the reaction of 4-(benz­yloxy)-2-hy­droxy­benzaldehyde and 2,4-di­meth­oxy­aniline in a 1:1 ratio. In the crystal, there are two independent mol­ecules in the asymmetric unit and both mol­ecules were refined as having a mixture of the imino–phenol and iminio–phenolate tautomeric forms. The compound exhibits significant inhibition properties.

With checkCIF the IUCr has created a unique platform for the validation and archival of the result of a small-mol­ecule crystal structure study.

The crystal structures of miro­gabalin and miro­gabalin besylate have been solved and refined using synchrotron powder X-ray diffraction data, and optimized using density functional theory techniques.

The crystallographic bond metrics of a 1:1 cocrystal containing a potassium–phenazine adduct and a phenazine-bridged homobimetallic zinc(II) com­plex indicate that the bimetallic zinc com­ponent is singly reduced. However, the solution-state electron paramagnetic resonance of this system indicates two distinct phenazine radical environments.

Auto-Rickshaw is an example of practical, decision-driven automated macromolecular structure determination from crystallographic diffraction data. This review traces its development at the EMBL Hamburg/DESY beamline environment, where rapid validation of diffraction experiments was essential, through its expansion into a general platform for automated structure solution and its continuing relevance to beamline automation.

The nature of the expansion of the crystal unit-cell volume with absorbed dose and with temperature was examined for three different proteins.

Protein structures determined by serial femtosecond crystallography are indistinguishable when measured with 3 and 10 fs X-ray pulses, indicating no structural benefit from further shortening the pulse duration under the studied conditions.

High-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.

Zn(AsO₃)₂ is isotypic with the low-temperature modification of Zn(PO₃)₂ and consists of AsO₄ tetra­hedra condensed into polyarsenate chains with a periodicity of two tetra­hedra.

The title compound crystallizes as a two-component twin in space group P2₁/n with Z′ = 1, exhibiting hydrogen-bonding corrugated layers of chloride ions and water mol­ecules that run approximately along the diagonal plane of the cell between columns of the stacked dications.

The solid-state structures of two synthetic psychoactive compounds that have recently appeared in products on the ‘magic mushroom' retail market are presented.

The crystal structure of the title compound demonstrates a tetra­cyclic organic compound with defined stereochemistry. In the solid state, the compound organizes in a racemic chiral fashion with alternating N-benzyl units.

The crystal structure of the title salt is made up from a potassium cation and a disordered 2-eth­oxy-2-oxo­acetate anion. The packing inter­actions are through electrostatic inter­actions between the potassium ions and the oxygen atoms.

The title compound is a pharmaceutical impurity and possible inter­mediate in the synthesis of carbinoxamine. The aromatic rings of the mol­ecule twist relative to one another resulting in an inter­planar angle of 38.1 (1)°. In the extended structure, the mol­ecules are packed into rippled sheets with offset face-to-face stacking of each aromatic ring with the equivalent ring in the neighboring mol­ecule.

The mol­ecule exhibits whole-mol­ecule disorder in a 0.849 (4)/0.151 (4) ratio. The bicyclic portion is planar. In the crystal, a layer structure is generated by N—H⋯N hydrogen bonds and C—H⋯π(ring) inter­actions.

In the crystal, mol­ecules are connected by inter­molecular N—H⋯O inter­actions and π–π inter­actions [centroid–to-centroid distance = 3.8200 (12) Å], forming ribbons along the b-axis direction.

In the asymmetric unit, two mol­ecules of the 1,3,5-substituted 2,4,6-tri­alkyl­benzene and three water mol­ecules are connected by hydrogen bonds, forming well-defined complexes that constitute the smallest supra­molecular entities.

The ligand in the title complex was obtained by a condensation reaction between p-tolyl hydrazide and 2-acetyl­pyridine. The ligand mol­ecule bonds to the metal ion in a tridentate manner via its imino nitro­gen atom, its carbonyl oxygen atom, and the nitro­gen atom of the pyridine ring. In the extended structure, pairwise N—H⋯Cl hydrogen bonds generate inversion dimers and very weak C—H⋯Cl inter­actions link the dimers into sheets.

The high-resolution structure of the Thermoascus aurantiacus xylanase TaXyn10 expressed in Escherichia coli shows that recombinant production combined with split-intein-based purification recovers the native fold of TaXyn10 and permits formation of an N-terminal pyroglutamate. These results demonstrate that this approach can enable recombinant proteins to adopt their native mature state in E. coli, including physiologically relevant post-translational modifications such as N-terminal pyroglutamate formation.

We report the crystal structure of mJuniper, a rapidly maturing cyan fluorescent protein.

The F432 crystal structure of the catalytic domain of E. coli dihydrolipoamide succinyltransferase identifies a sulfate-compatible intratrimeric junction associated with Lys196 and α1-helix positioning near the active-site pocket.

The crystal structure of Helicobacter pylori MurI is reported at 1.43 Å resolution.

The crystal structures of the sweet-tasting protein honey truffle active component are reported to resolutions ranging from 1.23 to 1.70 Å. The structures correlate well with a previously reported NMR solution-phase protein structure and reveal side-chain configurations that are critical in binding of the protein to the human sweet taste receptor that are also involved in ligand interactions in solution and self-association.

The crystal structure of a putative BLF1-like deamidase from Methylomonas sp. Kb3 reveals conservation of the catalytic cysteine–histidine dyad despite extensive sequence variation. These findings expand the diversity of BLF1-like deamidases and provide a structural framework for understanding their evolution and potential functions.

Multi-incident-angle neutron reflectometry is realized using elliptical metallic supermirrors for dual-beam focusing. This approach presents new opportunities for efficient interface analysis.

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.

A grazing-incidence platform has been commissioned at the very small angle neutron scattering instrument of the China Spallation Neutron Source, with accessible length scales covering three orders of magnitude. The functions of this platform are validated by its ability to distinguish the in-plane assembly patterns of colloidal thin films fabricated by different coating techniques, and composed of structures with sizes ranging from 100 nm to several micrometres.

Experimental measurement of partial atomic charge using standard crystallographic data is accessible to a wide range of experimental practitioners of single-crystal X-ray diffraction without the need for high-angle data or specialized software.

Sodium-free borosilicate glass thin films synthesized from di­phenyl­borosiloxane exhibit enhanced hydro­phobicity, offering a promising solution for durable surface modification of neutron experimental tools.

Jungfraujoch is a single-node FPGA–GPU server that enables 38 GB s⁻¹ real-time crystallography data acquisition using the PSI JUNGFRAU 9M detector at 2 kHz, with simultaneous on-the-fly processing, spot finding and indexing, and optional adaptive data reduction during continuous data streaming.

This work introduces a deterministic methodology for segmenting individual grain contributions from complex high-density Laue microdiffraction datasets by leveraging spatial correlations and clustering of peak appearance maps.

Time-resolved small-angle neutron scattering with rapid contrast variation enables direct non-invasive measurement of water permeation kinetics and membrane structure under iso-osmotic conditions for lipid membranes.

Using a newly developed 2D X-ray diffraction orientation simulation approach to isolate overlapping martensitic reflections, this study demonstrates that niobium controls continuous lattice symmetry evolution, whereas interstitial oxygen induces localized strain fields that nonlinearly govern the structural competition between α″ martensite and the athermal ω phase.

A high-resolution monochromator for the 8.41 keV ¹⁶⁹Tm nuclear resonance is presented enabling nuclear resonant scattering on Tm compounds at PETRA III beamline P01. Hyperfine parameters and phonon densities of states of metallic Tm and Tm₂O₃ are studied.

An interactive X-ray absorption spectroscopy (XAS) simulation/fitting platform for atomic 3D structure characterization integrates machine-learning-driven XAS simulation, 3D structure visualization and editing, and experimental XAS fitting into one unity for fast and user-friendly analysis.

A particle swarm optimization–based automated two-mirror alignment method was developed to restore high-flux beams in approximately 5 min, and its 15-month deployment demonstrated its robustness and reliability.

MIR2-Toolkit is an open-source Python program for analyzer-based multiple-image radiography analysis with integrated silicon-crystal diffraction modeling tools and a sample dataset for reproducible evaluation.

This study presents systematic measurements and rigorous coupled-wave analysis (RCWA) of relative and absolute diffraction efficiencies for sub-15 nm soft X-ray Fresnel zone plates. By decoupling intrinsic optical performance from practical beamline transmission losses, this work establishes a highly reliable metrology framework to support the development of next-generation high-resolution synchrotron optics.

We present the results of testing 92 prototypes of a capacitor-based burn-through monitor at the LCLS XCS and XPP end stations. We quantify the beam energy density thresholds required to induce a detectable high-voltage electrical short prior to complete burn-through and demonstrate the reliability of this scalable, low-cost solution for machine and personnel protection at high-power light sources.

A shaped electrode design for lithium niobate adaptive X-ray mirrors connects actuator degrees of freedom to specific polynomial orders, enabling general shape control and the correction of defocus, coma, and fourth-order aberrations with a limited number of inputs.

We address the challenge of solving ab initio crystal structures from X-ray powder diffraction (XRPD) data acquired from nanomaterials. Our approach employs artificial intelligence to pre-process XRPD profiles with the aim of recovering information lost by lacking of crystalline order.

An advanced X-ray excited optical luminescence experimental probe has been developed and commissioned at the BM08-XAFS/XRF beamline, SESAME. The setup is now available to users for measuring emission spectra and performing hyperspectral mapping of a wide range of optical materials over the 200–950 nm spectral range, under monochromatic X-ray beam and laser (UV–Vis/NIR) excitation.

We have carried out a variable-temperature high-resolution neutron powder diffraction study of perdeuterated propane and propene, as well as an inelastic neutron spectroscopy study of both the protiated and deuterated isotopologues of each substance. Coupled with first-principles computer simulations, these provide new insights into the structure and properties of these cosmically abundant molecular solids.

The title compound is a N-protonated PTA cation with a nitrate counter-ion.

The crystal structure of 5-cyclo­propyl-1-tosyl-1H-indole-2-carbaldehyde shows a nearly planar indole core, with slipped π–π stacking inter­actions contributing to the crystal packing. Hirshfeld surface analysis indicates that H⋯H, O⋯H/H⋯O and C⋯H/H⋯C contacts make the major contributions to the crystal packing.

The complete mol­ecule of the title compound, which was prepared via a Horner olefination, is generated by a crystallographic centre of symmetry. Whereas the terminal cyano­stilbene units are almost planar, the central dioctoxybenzene unit is substanti­ally tilted, which limits conjugation. van der Waals forces between the alkyl chains connect the mol­ecules, arranged in layers lying parallel to the ac plane.