forthcoming articles

Crystal Palace is a new Windows program for parametric analysis of least-squares and atomic coordination with estimated standard uncertainties. It allows the easy analysis of how crystal structures change with temperature, pressure or composition.

An approach is presented to calculate topological coordination numbers (tCNs) obeying the principle of coordination reciprocity from solid angles subtended by the interatomic surfaces of electron density (QTAIM) atomic domains. The tCN approach characterizes a compound's coordination situation as a set of sub-coordination scenarios with associated weights, which is considered a suitable input for future AI applications on structure–property relationships.

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 crystallographic structure of a novel high-T_C piezoelectric solid solution is revealed. Detailed structural analysis through X-ray and neutron diffraction provides structural meaning to this material's complex behaviour.

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, each mol­ecule has an intra­molecular N—H⋯O hy­dro­gen bond in the crystal.

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

We present a new error-calibration algorithm for reflection intensities in serial crystallography. We reformulate the mathematical basis of the problem and apply different levels of uncertainty to each observed lattice corresponding to its measurement accuracy. These uncertainties are more consistent with theoretical expectations than the Ev11 error-calibration algorithm previously implemented in cctbx.xfel.merge.

The formation of the title compound is best explained by the aerial oxidation of the 5-methyl group of 4-amino­anti­pyrine to an aldehyde group, and subsequent inter­molecular Schiff base formation with a second mol­ecule of 4-amino­anti­pyrine. The reaction only takes place in the presence of di­methyl­formamide.

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.

Liquid-assisted grinding (LAG) and microwave synthesis are proposed as alternative routes for the synthesis of cryptands, with reaction times of up to 16 times faster than traditional methods.

We have isolated and structurally chracterized 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-ol by simple hy­dro­genation of 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-one. Hirshfeld surface analysis was performed.

Fe²⁺ binding stabilizes collagen lysyl hydroxylase dimers, although the underlying mechanism remains unclear. Here, we show the crystal structure of Fe²⁺-binding-deficient mimiviral collagen lysyl hydroxylase, highlighting the conformational changes upon loss of Fe²⁺ binding.

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

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.

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

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.

Experimental and simulated dark-field X-ray microscopy (DFXM) images of isolated dislocations in bulk single-crystal aluminium were combined to identify the Burgers vector, slip plane and line direction of the dislocations. Burgers vector identification missed only the sign, and line direction was determined with an error of less than 10°, sufficient for most applications.

The behavior of römerite, Fe²⁺Fe³⁺₂(SO₄)₄(H₂O)₁₄, was examined by utilizing in situ single-crystal and powder X-ray diffraction while simultaneously acquiring data upon heating. Römerite is stable under low-vacuum conditions and exhibits a significant negative thermal expansion in the α₃₃ direction throughout the entire temperature range from −173°C to 77°C and on up to decomposition.

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 simple protocol for transferring highly moisture-sensitive compounds into a transmission electron microscope for 3D electron diffraction measurements is described, with xenon fluorides as a test case. By maintaining an inert moisture-free environment throughout the transfer step, the integrity of the samples is preserved, thereby rendering the technique applicable to the study of other reactive or strongly oxidizing compounds.

Here, we determine optimal weights and priors when simultaneously fitting small-angle X-ray and neutron scattering data.

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.

This study reveals how additives and microwave radiation influence the crystallization of new tyramine polymorphs and their cocrystallization with barbital. The findings provide insights into polymorph stability and offer potential applications in molecular encapsulation and optical materials.

In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing R²₂(8) and R²₂(12) ring motifs, into (001) sheets.

The structure of the title salt comprising two monoprotonated polyamine ligands and one tetra­chloro­zincate(II) anion was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitro­gen atoms engaged in intra­molecular hydrogen bonding with other nitro­gen atoms within the macrocyclic ring.

The title compound, 3-chloro­propio­phenone C₉H₉ClO, consists of an almost planar mol­ecule that is charaterized by very small torsion angles within the alkyl side chain (torsion angles < 6.3°).

Two almost planar 1,2,3-selena­diazo­les are annulated to a cyclo­octa-1,4-diene with a boat–chair conformation, giving the mol­ecule a butterfly shape.