forthcoming articles

The double-slit Laue symmetrical case dynamical diffraction of X-rays in a crystal influenced by a constant temperature gradient is investigated. The dynamical diffraction double-slit interference fringes are formed; for the period an expression is obtained, which depends on the modulus of the temperature gradient and is polarization sensitive.

Measurement of diffuse scattering data and subsequent three-dimensional difference pair-distribution function (3D-ΔPDF) analysis of correlated disorder are compared for in-house and synchrotron sources.

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 → ∞.

A novel theory for the one-phase semi-invariant estimates is presented. The theoretical approach uses the Patterson map as prior information.

Description of the FullProf Suite of programs for magnetic structure determination. Different types of magnetic structure factors. Links to examples and tutorials for using the programs.

The structural and electronic properties of the new Amino­carb crystal structure are discussed herein.

The crystal structure of the new azo com­pound methyl 2-{2-[(E)-2-oxo-1,2-di­hydro­naphthalen-1-yl­idene]hydrazin-1-yl}benzoate was determined by X-ray diffraction at 173 K. The asymmetric unit is repre­sent­ed in its hydrazoic form. The determined structure has a naphthone and a hydrazinylidene group and adopts an E conformation with respect to the hydrazo group. Each mol­ecule has an intra­molecular N—H⋯O hy­dro­gen bond in the crystal.

The crystal structure and a Hirshfeld-surface analysis of the chalcone derivative 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one are presented.

Structures are reported for two thio­ether-ketones, and for some derived hydrazones, and instances of conformational enanti­omerism are delineated. Various types of hydrogen bonds, such as weak C—H⋯S and stronger N—H⋯N and N—H⋯S hydrogen bridges are noted, and inter­molecular cases examined via DFT calculations.

The title compound was inadvertently prepared as a Diels–Alder adduct between 1,3-di­phenyl­isobenzo­furan and 3-(1a,9 b-di­hydro-1H-cyclo­propa[l]phenanthren-1-yl­idene)tetra­hydro­thio­phene. A combination of fused, bridged, and spiro­cyclic ring systems are all featured within a single mol­ecular structure of this highly crowded polycyclic compound.

The previously unknown mol­ecular SCXRD structure and crystal-packing pattern of a diclofenac derivative were assessed in detail including intra- and inter­molecular inter­actions such as hydrogen bonds and halogen bonds. The validity of these inter­actions was further evaluated computationally using QM calculations.

In the structure of the title compound, C₁₇H₁₈N₂O₇·H₂O, relatively strong bifurcated and simple hydrogen-bond inter­actions are present, together with extended van der Waals inter­actions. A hydrogen-bond coordination analysis suggests that polymorphs of the title structure may exist.

The complete binuclear cation of the title complex salt is generated by a crystallographic center of symmetry and features bridging S atoms.

The structure of four bis(tri­phenyl­phosphine)phenyl­palladium(II) iodides isolated after completion of Sonogashira coupling reactions, in which the aryl iodide was used in slight excess, are reported.

In the context of the development of synthetic routes that facilitate the incorporation of β-amino acids into peptide synthesis, the synthesis, crystal structure and Hirshfeld surface analysis are reported of fluorenyl­meth­oxy­carbonyl (Fmoc) protected β-amino butyric acid. The importance of pH control in the reaction employing Fmoc-N₃ is demonstrated with another β-amino acid analogue from which Fmoc carbamate was identified as the major product.

A synchrotron powder X-ray diffraction study of commercially obtained ‘cerium(III) carbonate hydrate' indicates that multiple Ce-containing phases coexist, none of which are Ce₂(CO₃)₃. The majority phase is an ortho­rhom­bic phase of composition CeCO₃OH.

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.

The structure of a putative fucoidan-degrading glycoside hydrolase assigned to glycoside hydrolase family 168 reveals a (β/α)₈ fold. The catalytic machinery and potential substrate specificity were investigated through a structural comparison with a Fun168A oligosaccharide complex.

The 1.7 Å resolution structure of the C1 domain of the surface-layer protein SlpM from L. brevis is reported. The contact surfaces observed in the crystal lattice potentially contribute to the self-assembly process of SlpM.

We have determined the structure of the Rhizobium phage vB_RleM_P10VF DNA ligase bound to a nicked DNA duplex to 2.2 Å resolution. The DNA ligase exhibits a canonical DNA ligase-binding mode fully encircling the duplex and has considerable structural homology to T4 DNA ligase and the bacterial ATP-dependent DNA ligase from Prochlorococcus marinus.

YcdY, a putative chaperone of the NarJ subfamily, forms a helix-bundle structure characterized by a dent on the concave side. The dent contains hydrophobic or conserved residues, presumably for the chaperone function of YcdY. Furthermore, we propose that YcdY may function as a chaperone for proteins other than the previously proposed YcdX.

Chain-length-dependent membrane changes of the PEGylated liposomes induced by doxorubicin loading are revealed using small- and wide-angle X-ray scattering and cryo-EM.

A novel method is proposed to improve the estimation of partial scattering functions from contrast variation small-angle neutron scattering (CV-SANS) data, based on Gaussian process regression using prior knowledge about the smoothness and flatness of S(Q). The method is demonstrated using computational core–shell and experimental polyrotaxane SANS data.

Machine-learning-informed scattering correlation analysis extracts polydispersity and microscopic rearrangements from scattering data, enabling precise insights into dynamic processes in colloidal dispersions

IGUAPE is software for visualization and single-peak qualitative analysis of synchrotron radiation X-ray diffraction of polycrystalline (SR-PXRD) samples, especially for in situ and operando experiments.

AutoPD is an open-source, fully automated, high-throughput, biological macromolecular crystallography data processing and structure determination meta-pipeline for high-performance synchrotron radiation sources and academic users. With the aid of intelligent parallel computing strategies, AlphaFold-aided molecular replacement and a direct-method-based dual-space-iteration model building method, AutoPD efficiently generates high-precision structural models.

The study presents a novel shielded magnetic small-angle neutron scattering (SM-SANS) technique using lead shielding to facilitate the nanoscale characterization of clustering and precipitation in highly radioactive nuclear material samples. By comparing the results with atom probe tomography, the research demonstrates that SM-SANS effectively quantifies microstructural parameters and provides compositional insights, thereby offering a viable and safe method for analyzing irradiated nuclear alloys which are otherwise challenging due to radiation hazards.

A new classification system for disorder in crystalline materials is developed based on analysis of the information present in crystallographic information files (CIFs). By recognizing the role of the proximity of crystallographic sites to each other and the interplay of partial occupancies in creating disorder, seven distinct types of disordered orbits are considered and modifications are proposed to the way the entropy of disordered systems is calculated.

Here, we critically examine mathematical tools to invert the orientation distribution of flowing elongated objects from anisotropic small-angle scattering data. This evaluation aims to advance understanding of the interplay between flow dynamics and object orientation, benefiting fluid dynamics and materials science.

The novel linearization routines within the parameter space concept (PSC) provide an alternative approach to determine one-dimensionally projected crystal structures from rather few diffraction intensities of standard Bragg reflections, represented by piecewise analytic hyper-surfaces, without the use of Fourier inversion. By the intersection of linearized isosurface segments of multiple reflections, the PSC accurately pinpoints the atomic coordinates and explores both homometric and quasi-homometric solutions in a single analysis.

A versatile Mamba-based software framework for automated attitude tuning of beamlines is reported, which in our assessment is able to cover most attitude-tuning (beam focusing, sample alignment etc) needs in a simple and maintainable way. Apart from a few real-world examples at HEPS and BSRF, also presented is a virtual-beamline mechanism based on easily customisable simulated detectors and motors.

A novel timing tool suited for FemtoMAX is described. This will allow sub-100 fs time-resolved measurements at FemtoMAX.

We present an easily assembled, low-cost beam-tilting extension for synchrotron-based ultra-small-angle X-ray scattering (USAXS) / small-angle X-ray scattering (SAXS) beamlines enabling grazing-incidence (GIUSAXS) and transmitted (GTUSAXS) experiments on liquid surfaces with negligible loss of X-ray flux. The setup is implemented at the sample stage with ∼0.5 m of additional space and provides incidence angles up to ∼0.6°, corresponding to approximately twice the critical angle of typical reflector materials.

The performance and experience with one of the first commercially constructed conduction cooled superconducting undulators (SCU16) for the BioSAXS beamline at the Australian Synchrotron are described.

The resilience of recently upgraded double-crystal monochromators under increasing power load at Diamond Light Source is discussed. Experimental evidence and modelling are described.

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.

A new set of tools to allow more accurate modelling of plane grating monochromators in SHADOW3 are presented.

An injector testbed for continuous-wave free-electron lasers based on a direct current gun and an interchangeable very high frequency gun is under construction. Its physical design and performance have been studied carefully.

This study optimizes a Diamond Light Source photon absorber using additive manufactured (AM; 3D printing) conformal cooling channels in copper, achieving a maximum temperature drop of 11%, pressure drop reduction of 82% and examination of the AM print quality and its compliance with synchrotron and particle accelerator hardware applications using custom benchmark artefacts. These improvements can reduce thermal fatigue failure, component size, vibrations and energy consumption of absorbers, boosting overall facility efficiency, reliability and beam stability.

A single grain of the icosahedral AlCuFe quasicrystal extracted from the Khatyrka meteorite has been studied by means of high-resolution synchrotron X-ray diffraction at the ESRF. We found that the mineral is a phason wave modulated icosahedral quasicrystal, a feature already observed for synthetic quasicrystals. This result might be used as a tracer to shed light on the thermal history of the meteorite.

We demonstrate an advanced scattering method for accessing the three-dimensional reciprocal space of crystalline structures forming in a rapidly supercooled noble-gas liquid by using a combination of femtosecond X-ray diffraction and X-ray Cross- Correlation Analysis.

The refinement flexibility of the Hansen–Coppens multipole model is tested on DFT calculated structure factors for the dicopper tetra­kis­(μ-acetato)-di­aqua model system. The Cu scattering factor performs the best of all the options tried for most of the monitored parameters despite the Cu²⁺ nature of the complex studied. The Hansen–Coppens model performs similarly well when comparing deviations among computational chemistry methods.

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.

The title compound consists of a para-substituted bromo­phenyl core and an unsaturated carbonyl side chain.

The crystal structure of cyclo­decynone oxime, C₁₀H₁₅NO, is reported. Two twist-boat-shaped cyclo­alkynes are centrosymmetrically connected via oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.

The crystal structure of the title sulfinate-containing platinate salt features cationic chains composed of 4,4′-bipyridin-1-ium surround slipped-stacked anions of platinum doubly chelated by a sulfinato ligand.