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 17 April 2025

Double-slit X-ray dynamical diffraction in elastically deformed crystals

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.

Accepted 14 April 2025

Benchmarking 3D-ΔPDF analysis using in-house X-ray sources

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.

Accepted 14 April 2025

Band and Curie limit symmetry groups

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 → ∞.

Accepted 11 April 2025

Updating direct methods III. Reduction of structural complexity when first-rank semi-invariants are estimated via the Patterson map

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

Accepted 12 March 2025

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

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

Accepted 2 May 2025

Magnetic structure determination and refinement using FullProf

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.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 26 April 2025

Exploration of the structure and inter­actions of 4-(di­methyl­amino)-3-methyl­phenyl N-methyl­car­bam­ate (Aminocarb)

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

Accepted 19 April 2025

Synthesis, crystal structure, Hirshfeld surface analysis and 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 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.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 8 May 2025

Crystal structure and Hirshfeld-surface analysis of 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one

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.

Accepted 6 May 2025

Some thio­ether-ketones and their related derivatives

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.

Accepted 6 May 2025

Synthesis and structure of 1′,4′-di­phenyl-1a,1′,4′,4′′,5′′,9b-hexa­hydro-2′′H-di­spiro­[cyclopropa[l]phenanthrene-1,2′-[1,4]ep­oxy­naphthalene-3′,3′′-thio­phene]

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.

Accepted 6 May 2025

Crystal structure of chloro­methyl 2-[2-(2,6-di­chloro­phenyl­amino)­phen­yl]acetate

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.

Accepted 5 May 2025

Synthesis and structure of (E)-3,4,5-trihy­droxy-N′-(3,4,5-tri­meth­oxy­benzyl­idene)benzohydrazide monohydrate

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.

Accepted 5 May 2025

Bis(μ-thio­semicarbazide-κ3N1,S:S3S:N1,S)bis­[(di­methyl­formamide-κO)(thio­semicarbazide-κ2N1,S)cadmium(II)] tetra­kis­(2,4,6-tri­nitro­phen­olate): synthesis, crystal structure and Hirshfeld surface analysis

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

Accepted 5 May 2025

Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodo­benzenes with terminal alkynes

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.

Accepted 28 April 2025

Synthesis, crystal structure and Hirshfeld surface analysis of Fmoc-β-amino butyric acid and Fmoc carbamate

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.

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.

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

Accepted 12 May 2025

The structure of a family 168 glycoside hydrolase from the marine bacterium Muricauda eckloniae

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.

Accepted 8 May 2025

Crystal structure of the C1 domain of the surface-layer protein SlpM from Lactobacillus brevis: a module involved in protein self-assembly

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.

Accepted 7 May 2025

Crystal structure of ATP-dependent DNA ligase from Rhizobium phage vB_RleM_P10VF

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.

Accepted 29 April 2025

Structural analysis of YcdY, a member of the redox-enzyme maturation protein family

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.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 21 April 2025

Changes of the lipid membrane structures by the chain-length-dependent doxorubicin embedment in the PEGylated liposomes

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.

Accepted 13 April 2025

Enhanced estimation method for partial scattering functions in CV-SANS via Gaussian process with prior knowledge of smoothness

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.

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 11 April 2025

IGUAPE, a graphical user interface for in situ/operando XRD experiments at PAINEIRA beamline: development and application

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.

Accepted 10 April 2025

Efficient analysis of small-angle scattering curves for large biomolecular assemblies using Monte Carlo methods


Accepted 9 April 2025

AutoPD: an integrated meta-pipeline for high-throughput X-ray crystallography data processing and structure determination

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.

Accepted 8 April 2025

Shielded magnetic small-angle neutron scattering for characterization of radioactive samples

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.

Accepted 3 April 2025

Classification and statistical analysis of structural disorder in crystalline materials

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.

Accepted 30 March 2025

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

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.

Accepted 28 February 2025

Linearization routines for the parameter space concept to determine crystal structures without Fourier inversion

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.

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

Accepted 3 May 2025

A versatile framework for attitude tuning of beamlines at light-source facilities

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.

Accepted 23 April 2025

Coaxial helium electrospray for single-particle imaging at X-ray free electron lasers


Accepted 17 April 2025

A cross-correlator-based timing tool for FemtoMAX

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

Accepted 16 April 2025

Versatile X-ray reflector extension setup for grazing-incidence experiments at SAXS facilities for liquid surface study

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.

Accepted 15 April 2025

Design and commissioning of the first superconducting undulator for the BioSAXS beamline at the Australian Synchrotron

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.

Accepted 15 April 2025

Characterization of cryo-cooled silicon crystal monochromators via measurement of flux versus power

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

Accepted 9 April 2025

Structural biology at the National Synchrotron Light Source II

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.

Accepted 9 April 2025

An automated and robust method for modelling X-ray beamlines with plane grating monochromators

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

Accepted 7 April 2025

An injector testbed based on a direct current gun and an interchangeable very high frequency gun for superconducting continuous-wave free-electron lasers

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.

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.

more ...IUCrJ
Accepted 7 May 2025

High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite

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.

Accepted 6 May 2025

Femtosecond X-ray Cross-Correlation Analysis of disordered crystals forming in a supercooled atomic liquid

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.

Accepted 14 April 2025

On the flexibility of the multipole model refinement. A DFT benchmark study of the dicopper tetra­kis­(μ-acetato)-di­aqua model system

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.
Journal logoIUCrData
IUCrData

Accepted 12 May 2025

(S,S)-Di­iodido­{3,3′-methyl­enebis[1-(1-hy­droxy-4-methyl­pentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate

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.

Accepted 8 May 2025

(E)-1-(4-Bromo­phen­yl)but-2-en-1-one

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

Accepted 7 May 2025

N-[(1Z)-Cyclo­dec-5-yn-1-yl­idene]hydroxyl­amine

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.

Accepted 28 April 2025

Bis(4,4′-bipyridin-1-ium) cis-bis­(1,2-di­cyano-2-sulfido­ethene-1-sulfinato-κ2S,S′)platinate(2−)

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.


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