forthcoming articles

The determination of the parameters of an X-ray asymmetrically cut monochromator for the experimental realization of an X-ray dynamical diffraction interferometer with wavefront division (X-ray double-slit experiment) is presented.

The basic equations for the atomic pair distribution function of a sample that has a crystallographic texture (preferred orientation) are derived.

Thermal behavior of Cu₂FeO₂(BO₃) was investigated for the first time by in situ high-temperature X-ray diffraction, simultaneous thermal analysis and high-temperature heat capacity in the range 300–1273 K. Thermal expansion was described based on crystal structure data.

Restraints for atomic displacement parameters of hydrogen atoms in Hirshfeld atom refinement are tested using two polymorphs of the water-rich L-Asp-L-Asp-L-Asp (DDD) crystal structure.

Protonated deca­fluoro­benzo­phenone (perfluoro­benzo­phenone) and its corresponding AsF₅ adduct were synthesized by reaction of the ketone with AsF₅ using anhydrous HF and liquid SO₂, respectively, as solvents, and their crystal structures were determined.

Behavioral modes of AlphaFold2 predictions at low pLDDT are identified and described, ranging from unprotein-like `barbed wire' to near-predictive folds, and a tool to automate this identification is provided. Associations between prediction modes and features of interest, such as regions of conditional folding and signal peptides, are discussed.

Estimating structural heterogeneity in cryo-EM remains difficult due to noise, misclassification and algorithmic biases that obscure subtle conformational differences. This work introduces a statistical framework based on p-values to assess whether a given classification reflects meaningful structural variation or is indistinguishable from random partitioning.

The comparison of CYP105A1–statin complex structures obtained from data collected at cryogenic and room temperature revealed release of the statin from the active site under cryogenic conditions. It was found that shrinkage of the c axis caused a cis–trans conversion of Pro142, resulting in changes to the active-site conformation.

This study highlights that cryo-EM can reveal structural information beyond the intended target, and that overexpression of membrane proteins involved in quality control may lead to the co-purification of proteins such as ArnA and AcrB.

The single-crystal X-ray structure analysis of a penta­nuclear iridium hydride cluster containing four N-heterocyclic carbenes and a CO ligand was supported by DFT-calculations. The penta­nuclear iridium core exhibits a trigonal–bipyramidal structure and the 15 hydride sites show terminal, μ₂- and μ₃-bridging coordination modes.

The crystal structure of the cobalt complex [Co(C₅H₇O₂)₂(C₇H₆N₂S)(H₂O)] was determined in the triclinic space group Pī. The unit cell consists of two independent complex mol­ecules linked by N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H, H⋯C/C⋯H, O⋯H/H⋯O, and H⋯S/S⋯H contacts.

This research highlights the synthesis, characterization and single-crystal XRD structure of a conjugated 1,4-phenyl­enedi­imine encumbered with biphenyl units. The biphenyl units and the central phenyl ring are connected through the imine bonds, creating three aromatic planes that are almost perpendicular to each other. The overall structure of the mol­ecule was found to be controlled by substituent's steric bulk and the weak inter­actions assisted by the nitro­gen of the imine group.

In the title compound, the Cu^II cation lies on an inversion center and exhibits a distorted octa­hedral coordination geometry, formed by two 2-amino-1-methyl­benzimidazole ligands coordinating via their ring nitro­gen atom and two bidentate salicylate anions binding through the carboxyl­ate oxygen atoms.

A pedagogical approach to teaching structural chemistry is introduced. This new methodology involves obtaining crystal structures from crystal structure databases, 3D printing models of molecules, and visualizing the molecules in a virtual classroom in a 360° view.

The title complex adopts a square-planar geometry, involving the bidentate chelation of two norfloxacin mol­ecules with copper, while nitrate ions acts as counter-ions.

The closely related title compounds show quite different hydrogen-bonding motifs from the same donor atoms in the cations.

Review of crystal growth properties and techniques for generating a crystal for single crystal X-ray structure analysis.

B. subtilis DegQ is a 46-amino-acid regulatory protein involved in the DegS–DegU quorum-sensing system. It folds into a single α-helix, and four monomers assemble into a tetramer characterized by a four-helix coiled-coil structure.

This report presents the biochemical characterization of phosphorylases from the cyanobacteria Crocosphaera subtropica ATCC 51142 and Synechococcus elongatus PCC 7942, along with preliminary X-ray crystallographic analysis of an isozyme from strain 51142.

PERC (profet, EMPIARreader and CAKED) is a suite of open-source Python software tools facilitating the curation of cryoEM data utilizing standard data-science libraries.

A novel laboratory based 3D X-ray micro-beam diffraction (Lab-3DµXRD) technique has been developed and successfully validated. The setup enables the detection of grains as small as 10 µm, with an intragranular orientation uncertainty of 0.01°.

A new compact nested rotating sextupole permanent magnet lens, with a total length of 200 mm, was developed and tested on the Very Small Angle Neutron Scattering (VSANS) instrument at the China Spallation Neutron Source (CSNS). Aberration-free focusing of pulsed neutrons with wavelengths between 11.0 and 15.5 Å was achieved for the first time.

The DXRD program suite consisting of a series of dynamical theory programs (particularly the rigorous multiple-beam diffraction programs) with friendly interactive graphic user interfaces is introduced for computing arbitrary two- and N-beam X-ray diffraction from single crystals.

This study explores the impact of controlled relative humidity variations on the stability and structural response of crystalline insulin complexes, combining in situ X-ray powder diffraction (XRPD) with single-crystal X-ray diffraction. The results reveal significant alterations in unit-cell parameters and differing stability among insulin complexes with m-cresol and m-nitro­phenol, highlighting in situ XRPD as a powerful tool for assessing the influence of environmental factors on the stability of pharmaceutical proteins.

Preconditions and applications for teaching crystallography in high school chemistry classes are presented.

A general mathematical construction is proposed to add protein-like inclusions to any pre-existing membrane model and calculate the resulting small-angle scattering. The approach is suitable for both elastic and inelastic scattering data analysis.

The MUMOTT Python package facilitates the analysis of small- and wide-angle X-ray scattering tensor tomography data, using CPU and GPU acceleration to simplify complex computational tasks. Designed for ease of use, extensibility and efficiency, MUMOTT aims to lower barriers to adopting tensor tomography methods within the wider research community.

The properties of the nematic phase are analysed from the crystallographic point of view. A close correlation between the microstructural and physical properties of the nematic phase is found.

A combined scanning 3D X-ray diffraction and phase contrast tomography study of bioinduced calcite obtained through microbially induced calcite precipitation permitted unravelling the hierarchical crystallographic structure of calcite and its preferential orientation at the surface of biocemented sand. These findings provide insights into the role of the crystallographic properties of calcite on the development of the mechanical properties of biocemented sand.

A method is presented for achieving high-quality anomalous X-ray powder diffraction (AXRPD) with an extended Q range using a flat-panel imaging detector that scans over a large angular range, coupled with transmission X-ray absorption spectroscopy (XAS). When combined with the in situ sample environment, this approach enables the isolation of specific elements within long-range and local structures, while tracking their evolution during reactions.

Digital pulse processors (DPPs) have revolutionized X-ray spectroscopy through their advanced real-time signal processing and analysis capabilities. This paper presents a detailed evaluation of the performance of an ARDESIA-16 silicon-drift-detector-based fluorescence detector with two state-of-the-art DPP systems, DANTE+ and FalconX, examining their performance in high-throughput X-ray spectroscopy applications.

This study uses X-ray absorption spectroscopy (XAS) to observe the structural and electronic differences of coordination complexes of lanthanides (La, Ce, Pr, and Nd) bound by lanmodulin-derived peptides and other organic chelators in aqueous solution. The reported sensitivity of XAS for subtle changes in lanthanide coordination environment supports its use in designing more selective REE-binding ligands for separations.

The BL46XU beamline at SPring-8 has been restructured for hard X-ray photoelectron spectroscopy (HAXPES), featuring two specialized HAXPES instruments and advanced X-ray optics for high-throughput and ambient pressure measurements. This article outlines the beamline design, performance, and recent scientific achievements enabled by these upgrades.

This work presents a comprehensive description of the technical details and science case of the recently opened beamline for time-resolved VUV spectroscopy at DESY, PETRA III.

The Ultrafast Transient Experimental Facility at Chongqing University is developing an advanced ARPES beamline capable of 0.4 meV energy resolution within the 10–40 eV photon energy range, featuring photon flux over 10¹² photons s⁻¹, tunable polarization and ultra-low temperatures below 1.5 K. Leveraging a 0.5 GeV, 500–1000 mA storage ring, the design employs a dual-endstation setup for ultra-high-resolution and high-flux spin-resolved experiments.

This study develops the energy-resolved photoemission electron microscopy imaging and micro-zone X-ray absorption spectroscopy (XAS) method. By integrating X-ray magnetic circular dichroism, X-ray magnetic linear dichroism and micro-zone XAS, we have achieved spatially resolved electronic structure mapping and magnetic property analysis at the nanoscale level. We have also developed a gap-monochromator linkage control system to optimize photon flux and its stability.

The use of ultra-thin (<2 µm) silicon carbide membranes as in-line beam intensity and position monitors for soft and tender X-ray beamlines is investigated. Experimental results and theoretical simulations highlight the limitations of four-quadrant sensor designs and alternative solutions for high-resolution and minimally interfering beam monitoring are proposed.

Short-wavelength high-resolution synchrotron single-crystal X-ray diffraction data measured at 25 K are used to model the electron density of the super-strong magnet Nd₂Fe₁₄B and quantify its complex chemical interactions.

Thortveitite-related Fe₂P₂O₇ shows three reversible phase transitions and has an incommensurately modulated crystal structure at room temperature.

The redetermined structure of the title compound, C₁₂H₁₂N₂S, was refined from low-temperature (100 K) single-crystal X-ray diffraction data. Although achiral, the compound crystallizes in Sohnke space group P2₁2₁2₁ in a chiral conformation distorted from idealized C₂ symmetry. In the extended structure, the NH₂ substituents participate in N—H⋯S, N—H⋯N, and N—H⋯π inter­actions, leading to a three-dimensional hydrogen-bonded array. These results highlight the role of sulfur bridges in tuning packing inter­actions relevant to polymer design.

Two bulky methyl­ene(­oxy)ethyl­benzoate moieties located in ortho position to a phenyl ring.

The title compound was prepared in a larger project on condensed heterocycles with a focus on the Cadogan reaction. Extension of this method to multiple Cadogan reactions was explored as a way to larger conjugated systems. A twofold Suzuki reaction on a central diboronic acid and chloro­nitro­pyridine gave the bis­(3-nitro­pyridin-2-yl)benzene.