forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES
Accepted 25 March 2025

Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis

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.

Accepted 15 March 2025

Topological coordination numbers and coordination reciprocity from electron-density distributions

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.

Accepted 12 March 2025

A new order parameter model for the structural phase transitions in VO2-based solid solutions


Accepted 28 January 2025

Refuting `a new theory for X-ray diffraction' – a reciprocal-space approach

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 15 April 2025

Multipolar model and Hirshfeld atom refinement of tetra­aqua­bis­(hydrogenmaleato)iron(II)

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.

Accepted 27 March 2025

Shifting and tilting towards enhanced piezoelectricity in high-temperature ceramics: an average structure study of (1 − x)BiFe2/8Ti3/8Mg3/8O3xTiO3 through X-ray and neutron diffraction

The crystallographic structure of a novel high-TC piezoelectric solid solution is revealed. Detailed structural analysis through X-ray and neutron diffraction provides structural meaning to this material's complex behaviour.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 21 April 2025

Synthesis and crystal structures of a family of bimetallic com­plexes with phenyl-substituted bridging tetra­oxo­lene ligands

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.

Accepted 19 April 2025

Synthesis, crystal structure, Hirshfeld surface analysis, experimental and theoretical study of new azo com­pound methyl 2-{2-[(E)-2-oxo-1,2-di­hydro­naphthalen-1-yl­idene]hydrazin-1-yl}benzoate

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.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 23 April 2025

Mechanistic insight into O=O bond formation upon model-independent visualization of coordination geometry and ligand composition of Mn4Ca cofactor in dark-adapted photosystem II structures

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.

Accepted 28 March 2025

Robust error calibration for serial crystallography

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.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 23 April 2025

Structure of (E)-4-amino-5-{[(1,5-di­methyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)imino]­meth­yl}-1-methyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one: aerial oxidation of 4-amino­anti­pyrine in di­methyl­formamide

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.

Accepted 18 April 2025

Ortho­rhom­bic cerium(III) carbonate hydroxide studied by synchrotron powder X-ray diffraction

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.

Accepted 12 April 2025

Crystal structure, Hirshfeld surface, DFT and mol­ecular docking studies of 4-bromo-2-chlorophenyl (2E)-3-[4-(pent­yloxy)phen­yl]prop-2-enoate

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.

Accepted 3 April 2025

Rapid and facile one-step microwave synthesis of macrobicyclic cryptands

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.

Accepted 6 March 2025

Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-ol

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.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 23 April 2025

Structure of a Fe2+-binding-deficient mimiviral collagen lysyl hydroxylase

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

Accepted 11 April 2025

Machine Learning-Informed Scattering Correlation Analysis of Sheared Colloids

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

Accepted 9 April 2025

Phase behavior of Silica-PNIPAm nanogels under high hydrostatic pressure

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.

Accepted 2 April 2025

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal

An analyzer-based X-ray phase contrast imaging experiment employing the forward-diffracted o-beam in a thick Bragg-case asymmetrically cut analyzer crystal has been implemented and tested in a geometry very similar to that used in conventional radiography.

Accepted 30 March 2025

Elongated particles in flow: commentary on small-angle scattering investigations

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.

Accepted 27 March 2025

Rheo-SAXS study on electrically responsive hydro­gels with shear-induced conductive micellar networks for on-demand drug release

In this study, electrically responsive hydro­gels were developed with enhanced on-demand drug release by combining poly(3,4-ethyl­ene­dioxy­thio­phene):poly(benzene­sulfonate) with Pluronic F127 micelles functionalized with negatively charged benzene­sulfonate groups, forming conductive nanonetworks. Evaluations using piroxicam and advanced structural analyses (including rheological small-angle X-ray scattering, rheo-SAXS) revealed that blade-coating fabrication improves conductivity and voltage-triggered drug release efficiency, showcasing the potential for on-demand transdermal drug delivery patches.

Accepted 25 March 2025

Effect of gap design of a double-layer heater on melt flow behavior in a single-crystal furnace

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

Accepted 22 March 2025

Interface densification in a microphase-separated diblock copolymer resolved by small-angle X-ray scattering

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.

Accepted 21 March 2025

Individual dislocation identification in dark-field X-ray microscopy

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.

Accepted 20 March 2025

Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal X-ray and powder X-ray crystallography and magnetic properties

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.

Accepted 19 March 2025

A SAXS/WAXD beamline with laboratory SAXS apparatus at NanoTerasu

Laboratory small-angle X-ray scattering (SAXS) equipment was employed at the SAXS station at NanoTerasu (Sendai, Japan) for SAXS and wide-angle X-ray diffraction (WAXD) measurements.

more ...
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 23 April 2025

Present and future structural biology activities at DESY and the European XFEL. Erratum


Accepted 3 April 2025

Optimizing a photon absorber using conformal cooling channels and additive manufacturing in copper

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.

Accepted 2 April 2025

Enhancing resolution with the extended image restoration method: strain field energy and correlation length analysis in Bragg coherent X-ray diffraction imaging

The Extended Image Restoration (ExImRes) method has been developed to enhance the spatial resolution of Bragg coherent X-ray diffraction imaging by combining multiple lower-resolution images from the same dataset. Applied to chiral gold and platinum nanoparticles as examples, ExImRes overcomes traditional resolution limits to enable precise calculations of strain field energy and atomic deformation correlation lengths, revealing detailed lattice-scale information previously inaccessible.

Accepted 31 March 2025

50th Anniversary of the Stanford SSRLSynchrotron Radiation and protein crystallography initiative

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.

Accepted 28 March 2025

MHz X-ray photon correlation spectroscopy using an acoustic levitator at the European XFEL

MHz X-ray photon correlation spectroscopy with a containerless sample holder at the European XFEL is demonstrated.

Accepted 5 March 2025

PvaPy streaming framework for real-time data processing

A computing framework for real-time analysis of X-ray detector data streamed directly to Python applications via the EPICS pvAccess protocol is described.
IUCrJ
Accepted 3 April 2025

A large, general and modular DARPin–apoferritin scaffold enables the visualization of small proteins by cryo-EM

This study introduces a modular scaffold strategy utilizing designed ankyrin-repeat proteins (DARPins) and a symmetric apoferritin base to overcome size limitations in single-particle cryo-EM, enabling near-atomic-resolution structural determination of medium-sized proteins like GFP and MBP. The high-symmetry, near-spherical scaffold not only resolves the common preferred-orientation challenges in single-particle cryo-EM but also reduces data-processing demands, offering a versatile platform for structural analysis of diverse proteins.

Accepted 28 March 2025

Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution

Methods and instrumentation for reaction initiation via mixing followed by rapid cooling allow sample-efficient time-resolved crystallographic studies with sub-10 ms time resolution. The instrumentation is robust, amenable to diverse samples, cost-effective and enables the remote collection of time-resolved X-ray data using standard sample supports and high-throughput cryocrystallography beamlines.

Accepted 23 March 2025

Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography

The temperature dependence of accurate structure factors of L-alanine and taurine was measured at the SPring-8 BL02B1 beamline. The quality of the structure factors is evaluated by charge density and quantum crystallographic studies. The effects of small amounts of twinning on the charge density study for taurine are also described.

Accepted 21 March 2025

Structure of ice VII with Hirshfeld atom refinement

The crystal structure of cubo-ice (ice VII) has been established by single-crystal X-ray diffraction using both synchrotron and laboratory data collected at high pressure. X-ray diffraction data in both cases were refined with Hirshfeld atom refinement. Various structural models including those with `split' positions of atoms were refined.

Accepted 11 March 2025

Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective

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.
Journal logoIUCrData
IUCrData

Accepted 24 April 2025

2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxo­spiro­[indoline-3,4′-pyran]-3′-carbo­nitrile

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.

Accepted 20 April 2025

Bis[5-(anthracen-9-ylmeth­yl)-1,5,9-tri­aza­cyclododecan-1-ium] tetra­chlorido­zincate

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.

Accepted 17 April 2025

3-Chloro­propio­phenone

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°).

Accepted 10 April 2025

4,12-Diselena-5,6,13,14-tetra­aza­tri­cyclo­[9.3.0.03,7]tetra­deca-1(11),3(7),5,13-tetra­ene

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.


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