forthcoming articles

Measurement of diffuse scattering data and subsequent 3D-ΔPDF analysis of correlated disorder are compared between 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.

Multipolar model and Hirshfeld atom refinement are conducted on tetra­aqua­bis(hydrogenmaleato)iron(II) based on a high-resolution X-ray diffraction experiment. Topological analysis is performed on both models. The study evaluates these models by comparing their effectiveness in determining bond lengths, anisotropic displacement parameters, electron densities, and atomic charges.

The title three-dimensional cobalt(II) coordination polymer features a three-dimensional architecture and exhibits a significant third-order nonlinear optical absorption effect.

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

The rich redox chemistry of tetra­oxo­lene ligands is harnessed to synthesize a family of bimetallic com­plexes with phenyl-substituted bridging tetra­oxo­lene and terminal tris­[(pyridin-2-yl)meth­yl]amine ligands.

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 mol­ecule consists of a benzene ring and a β-naphthol ring which are linked to the hydrazo group and adopts an E conformation with respect to the –N=N– bridge. [Please check wording here. Determined structure has a naphthone and a hydraziylidene group] Each mol­ecule has an intra­molecular N—H⋯O hy­dro­gen bond in the crystal.

Model-independent visualization of oxygen-evolving center-omit electron-density maps of dark-adapted photosystem II reveals the inner workings of this four-step/four-chamber combustion engine running in a reverse direction.

The Cd^II atom in the title complex [Cd(NO₃)₂(2AB)₄] (2AB is 2-amino­benzaxole; C₇H₆N₂O) has a distorted octa­hedral coordination environment. In the crystal structure, several N—H⋯O inter­actions lead to the formation of layers parallel to (001).

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.

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

The title compound undergoes a reversible phase transition upon cooling, during which the space group changes from P2₁/c to P1, which is accompanied by a discontinuous change in the unit-cell volume. In the low-temperature phase, twinning is observed, which vanishes upon reheating to room temperature.

In the title compound, the crystal packing features strong N—H⋯O hydrogen bonds, which form C(4) chain-motifs.

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 crystal structure of a variant of recombinant A. bisporus mannose-binding protein with a longer C-terminal region was determined. The flexible C-terminal region may influence the sugar-binding ability.

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.

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

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, an AlphaFold-aided molecular replacement and a direct-methods-based dual-space iteration model building method, requiring only diffraction data and a sequence file for input, this pipeline efficiently generates high-precision structural models.

The role of hydrostatic pressure on the structure and dynamics of concentrated silica-PNIPAm nanogels reveals similar characteristics found in temperature-induced phase transitions. In contrast it is characterized by significant aging in glass and gel samples which is absent in the liquid state.

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 safer method for analyzing irradiated nuclear alloys which are otherwise challenging due to radiation hazards.

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 split-type structure of double-layer heaters can significantly reduce production costs and mitigate dependence on imports, garnering widespread attention in the crystal production industry. This article explores the relationship between gap design and melt flow, in order to provide the currently lacking theoretical basis for the design of double-layer heaters

A scattering equation was established in this study to describe small-angle X-ray scattering (SAXS) in a quiescently crystallized semicrystalline polymer. It was found that the unique scattering pattern in SAXS of a semicrystalline polymer could be caused by the limited lateral size of the lamellar stack.

The electron density distribution along the lamellar normal in a block copolymer, as determined by SAXS, reveals segmental densification at the domain interface. This interfacial densification is attributed to the negative mixing volume in the segmental mixture of the constituent blocks, a distinct characteristic of block copolymers exhibiting lower critical ordering transition or hourglass phase behavior.

A novel forward-model-based reconstruction method has been developed for diffraction contrast tomography and has shown great promise in increasing the tolerance of this technique for increased sample deformation. This method is suitable for multi-phase reconstruction under both box-beam and line-beam acquisition geometries and can reconstruct intragranular misorientations well.

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.

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.

We provide a historical introduction, our thoughts on the current trends including based on papers in this special issue of the Journal of Synchrotron Radiation celebrating the 50th Anniversary of the Stanford SSRL synchrotron radiation and protein crystallography initiative led by Keith Hodgson.

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 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.