forthcoming articles

A ray-tracing algorithm for the simulation of absorption effects for arbitrary rasterized samples is presented. The algorithm is used to analyze how the absorption correction is influenced by the lateral and vertical dimensions of the material distribution in a sample surface.

The Liouville–Neumann-type series formalism is applied to solve the X-ray and electron boundary-value Cauchy problems formulated in the form of the matrix Volterra integral equation of the second kind. Using the two-stage resolvent solution of the second order, this approach is supported by straightforward calculation of the electron bright- and dark-field contrasts of the edge dislocation in a thick foil.

Magnetic structures in R₅Pt₂In₄ (R = Tb–Tm) are determined from neutron powder diffraction.

Multiscale structure including macroscopic domain ratios and atomic scale structures of LaAlO₃ perovskite oxide have been determined by synchrotron radiation single crystal X-ray diffraction.

Results demonstrate successful growth of continuous, edgeless ring-shaped crystals of TaSe₃ from the liquid phase.

Recent methodological developments and their applications in quantum crystallography are reviewed, with an overlook[eye/] towards [perspective on] near-future advancements in this research field.

A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.

β-Pinene is remarkably more reactive toward butyl­lithium·TMEDA than α-pinene, rapidly yielding the allyl­lithium·TMEDA complex, which preferentially crystallizes in the racemic form even from 92% ee solutions. Pinenyllithium·TMEDA is monomeric, with structural features that avoid both the Li–[(all­yl)–Li]_n– and Li–[π–Li]_n–π– modes of aggregation common to allyl­lithiums.

Analysis of the structures of [Pd₂I₂([18]aneN₂S₄)](I)₂·(I₂)₅ and [H₂([2.2.2]cryptand)](I₃)(I)(I₂)_2.5·CH₂Cl₂ identify some of the factors responsible for the structural features of extended polyiodides.

The integration of Capsules within the SBGrid software management platform marks a pivotal advancement in addressing the challenges of scientific software distribution, dependency management and computational reproducibility.

An n-helix tilt scheme for cryo-electron tomography of pillar-shaped samples is described and simulated, allowing the entire pillar volume to be reconstructed as a single unit. Three related tilt schemes to enable the collection of the most isotropic information across all spatial frequencies are also evaluated.

Anomalous scattering and PanDDA were employed to determine the binding orientation(s) of novel planar and low-occupancy fragment hits containing sulfur and/or halogen atoms that bind to SARS-CoV-2 nsp1. This approach was validated for these challenging-to-fit fragments with an anomalous data-collection strategy designed to mitigate radiation-damage effects, which are known to particularly affect halogenated fragments due to their higher X-ray absorption cross sections.

A comparative analysis of the known crystal structures of the archaeal translation initiation factor 2 from Sulfolobus solfataricus and its individual subunits is reported. This work confirms the leading role of switch 1 in the function of the γ subunit of translation initiation factor 2 and reveals some important new details of this process.

The crystal structures of the title compounds, which arose from the same reaction, consist of discrete complexes in which the cobalt cations are either in a CoN₂O₃ trigonal–bipyramidal or a CoN₂O₄ octa­hedral coordination.

This work presents the crystal structure of a natural diterpenoid, Staudtienic acid, isolated from the stem bark of Staudtia kamerunensis Warb (Myristicaceae). This work confirmed the results previously obtained from NOE spectroscopy.

The crystal structures of three new indole derivative are described. The supra­molecular relations in the system were assessed with a Hirshfeld surface analysis and calculation of the inter­action energies, which suggest a primary significance of π–π and C—H⋯π inter­actions involving the indole moieties.

This type of heterometallic and heteroleptic single cubane cluster represents a typical example within the Mo–Fe–S cluster family, which may be a good reference for understanding the structure and function of the nitro­genase FeMo cofactor.

The 2:1 supra­molecular complex between a tetra­quinoxaline-based cavitand and benzo­nitrile as a guest has been studied through X-ray diffraction analysis. One of the benzo­nitrile mol­ecules in engulfed inside the macrocycle.

The isopolytungstate(VI) [W₂₄O₈₄]^24– anion in the hydrated mixed-alkali isopolytungstate exhibits mol­ecular C_3i symmetry.

A thio­urea derivative with two dissimilar functional groups was prepared and characterized. In the crystal, pairs of adjacent mol­ecules inter­act via inter­molecular hydrogen bonds of type C—H⋯N, C—H⋯S and N—H⋯S, resulting in mol­ecular layers parallel to the ac plane.

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate, a coumarin derivative, crystallizes in sheets, within which mol­ecules are held by weak C—H⋯O hydrogen-bonding inter­actions and between which mol­ecules inter­act by π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups.

The multi-component solvated Lopinavir crystal was prepared using evaporative methods. The crystal structure is unusual in that although Lopinavir was crystallized in ethyl­ene glycol (ethane-1,2-diol) alone, the unit cell contains four different components, totalling 18 mol­ecules. The stoichiometric ratio of this crystal is eight lopinavir mol­ecules, two ethane-1,2-diol mol­ecules, one (E)-ethene-1,2-diol (C₂H₄O₂) and seven water mol­ecules.

RSF1 changes the chromatin-remodeling mode of SNF2h. The RSF complex does not have a nucleosome-recentering capacity and a `critical distance' exists during the action of RSF in vitro; this distance is about 24 base pairs. The RSF complex loosens parts of the nucleosome DNA and undergoes conformational change on linker DNA stimulation.

This paper demonstrates for the first time an event-mode imaging based neutron diffraction detector system that employs a scintillator screen, an image intensifier, and a Timepix3 based camera. This highly configurable approach allows for large solid angle, low cost neutron diffraction setups and this work shows that the performance is comparable to the ³He detectors on a time-of-flight neutron diffraction beamline. Rietveld analysis for this type of data was enabled by implementing data reduction in the MAUD Rietveld code.

Re-examination of the long-known R_n ratio method for indexing electron diffraction zone axis patterns of materials with cubic symmetry has revealed some unrecognized potential for lattice direction analysis and, in some cases, unambiguous identification of the Bravais lattice. A protocol has been developed which allows the identification of experimental spot patterns for the 15 most common lattice directions.

A recently published probabilistic theory estimates triplet invariants by using the Patterson peaks as prior information. This paper is the first experimental test: we showed that the new estimates are so accurate that may be applied to macromolecules. Structural complexity and atomic data resolution are no more critical limits.

This work presents a time-of-flight small-angle neutron scattering instrument concept based on an optimization workflow using McStas simulations to explore the parameter space with a focus on instrument performance for a given scientific objective.

This paper presents the new RMCProfile7 program for Reverse Monte Carlo big box modelling of multiple phase systems.

The implementation is described of tools for rapid X-ray diffraction data processing and analysis for dynamic compression experiments using a diamond anvil cell.

This paper reports the first observation of quasi-Bragg scattering from collimating Goebel mirrors in a real instrument.

We propose a Bayesian method for quantitatively selecting a mathematical model of a sample for small-angle scattering, and evaluate its performance through numerical experiments on artificial data of a sample containing a mixture of multiple spherical particles.

The influence of various combinations of residual stress, composition and grain interaction gradients in polycrystalline materials with cubic symmetry on X-ray stress analysis by energy-dispersive diffraction is discussed on the basis of simulations for ferritic and austenitic steel.

Signal-to-noise ratio and spatial resolution are quantitatively analysed in the context of propagation based X-ray phase-contrast imaging. The performance of the method is shown to be determined by the Fresnel number and the ratio of the real decrement to the imaginary part of the refractive index of the imaged object.

Laser-induced projectile impact testing (LIPIT) based on X-ray white-light imaging is presented. This study confirms the potential of LIPIT based on synchrotron in situ imaging, which allows the recording of the trajectories of high-speed particles inside a material and the material's impact response in real time.

Wavefront propagation studies show that apertures in the laser injection path into photoinjector electron guns result in spatial ripples in relay-imaged cut-Gaussian profiles. The effect on electron beam properties depends on the extent to which space charge washes out the corresponding ripples in the emitted electron bunch, but could significantly negatively impact on the quality of the electron bunch.

The High Energy Photon Source (HEPS) in Beijing achieved a beam energy of 6GeV, positioning it as the world's brightest fourth-generation synchrotron with the smallest emittance. This milestone enables groundbreaking advances in health sciences and various research fields, promising new insights into biological and quantum processes.

In this study, we showcase the application of a machine learning approach for the automated alignment of a soft X-ray spectrometer. Our method has been validated with experimental data at the beamline and significantly reduces the alignment time from approximately one hour to just a few minutes.

First implementation of full-field nano-holotomography in a dual beam configuration.

Phase retrieval at an axisymmetric ellipsoidal mirror is demonstrated with soft X-rays (277 eV), completed by a reconstruction of the focus as well as figure and alignment error of the mirror. Based on simple measurements of the cross-focal, three-dimensional intensity distribution, an intuitive algorithm is proposed which combines the advantages of high resolution, sensitivity and reliability even under difficult conditions like a low source flux or weak spatial coherence.

A statistical design of experiments approach applied to crystalline sponge analysis enables greater understanding of experimental influences and the development of a novel molecular structure quality grading system.

This work employs the preference of compounds to crystallize at high-pressure in the form of solvates to explore the solvation process and piezo-solvatochromic effects of Reichardt's dye, ET(1). Its solute–solvent interactions affect the optical properties of the dye in various solvents as shown by X-ray diffraction and UV–Vis spectroscopy, revealing applications in nonlinear optoelectronics and molecular pressure sensor development.

Fluctuation X-ray scattering measures the correlation of scattered X-rays in diffraction experiments. Here, the Bragg peak intensity from fluctuation X-ray scattering correlations is recovered using an iterative algorithm.

Scanning WAXS microscopy of a regenerated cellulose textile fiber reveals a radial gradient in the degree of orientation of the crystallite.

Platinum(II) complexes exhibit intense luminescence based on their molecular arrangement and chromic luminescence, which is a color change in response to gentle stimuli such as vapor exposure or weak mechanical forces. Both the molecular and the crystal designs for soft crystals are critical to effectively control the chromic phenomenon of platinum(II) complexes.

The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.

In the title compound, the central Mn^II ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-di­methyl­imidazole ligand in the apical site. Two chloro­benzene solvent mol­ecules are also present in the asymmetric unit.

The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central Fe^III cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.

In the crystal of the title compound, the mol­ecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking inter­actions.

The crystal structure of the title compound shows a layered arrangement parallel to the bc plane where [CoO₄N₂] octa­hedra are linked by dmtb^2– and dpa ligands.

Na₂(Fe_2/3Te_4/3)O₆ was obtained under hydro­thermal conditions and adopts the ilmenite (FeTiO₃) structure type.

The mol­ecular structure of Sn(NHMes)₄ is defined by a central tin(IV) atom that is coordinated by four NHMes groups in a distorted tetra­hedral arrangement.

The mol­ecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the mol­ecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carb­oxy­lic groups, and the protonated ammonium group.

The N—H group of the title compound does not form a hydrogen bond due to steric hindrance.

(C₈H₂₀N)₈[Mo₁₀O₃₄] comprises a centrosymmetric deca­molybdate polyanion linked through N—H⋯O hydrogen bonds to di­butyl­ammonium counter-cations.