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 7 May 2025

Crystal tensor properties of magnetic materials with and without spin-orbit coupling. Application of spin point groups as approximate symmetries

We have studied the constraints that the spin group symmetry imposes on the most important crystal tensors, on the basis of a generalization of the Neumann principle to spin point groups. Some examples of real materials are presented, and their tensor forms under the spin and magnetic point groups are compared.

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 of the fringes 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.

Accepted 26 March 2025

Effect of the transition metal on the structure and order–disorder phase transition in layered hybrid metal halides (CH3CH2NH3)2MCl4 (M = Mn and Co)

The effect of a transition metal on the structural phase transition in 2D layered hybrid metal halides is reported.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 15 May 2025

Ca(BF4)2·xH2O redefined from powder diffraction as hy­dro­gen-bonded Ca(H2O)4(BF4)2 ribbons

The crystal structure of Ca(BF4)2·xH2O has been solved ab initio and refined from laboratory powder diffraction data. The water mol­ecules all belong to [CaO4F4] square anti­prisms sharing F corners with [BF4] tetra­hedra, forming a mono-dimensional structure of infinite ribbons inter­connected by H⋯F and H⋯O hy­dro­gen bonds.

Accepted 13 May 2025

Synthesis and structure analysis of a coordination com­pound obtained from a redox-active phenolate ligand and cobalt(II)

The coordination of a redox-active phenolate ligand with a CoII ion in an aerobic synthesis leads to oxidation of the metal ion and homolytic cleavage of the ligand, resulting in the formation of the perchlorate salt.

Accepted 13 May 2025

Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitro­phen­yl)methyl­idene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking inter­actions

The crystal structure of a coplanar Schiff base, synthesized via solventless maceration, was determined using X-ray diffraction and analyzed with Hirshfeld surface and QTAIM-C calculations to elucidate inter­molecular inter­actions.

Accepted 12 May 2025

NaAl(SO4)F2: a single-layer two-dimensional perovskite

The crystal structure of a new 2D perovskite (n = 1), NaAl(SO4)F2, has been solved ab initio and refined from laboratory powder diffraction data.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 14 May 2025

Syntheses and structures of 1-[2,2-di­chloro-1-hy­droxy-3-(4-methyl­phen­yl)-3-oxoprop­yl]urea and 1-[2,2-di­chloro-3-(4-fluoro­phen­yl)-1-hy­droxy-3-oxoprop­yl]urea

The title compounds, C10H9Cl2FN2O3, (I), and C11H12Cl2N2O3, (II), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluoro­phenyl and p-tolyl groups, respectively. The conformation about the CO—CCl2—CO—Nu (O = keto, Cl2 = di­chloro, u = urea) bond is anti in (I) and gauche in (II). In the crystals of both compounds, O—H⋯O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N—H⋯O hydrogen bonds.

Accepted 12 May 2025

Bis[1,2-bis­(3,5-di­methyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1−)]nickel(II)

Square-planar bis­[1,2-bis­(3,5-di­methyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1–)]nickel(II) crystallizes on an inversion center in monoclinic P21/c in a packing arrangement defined by a dense network of inter­molecular methyl C—H→πarene hydrogen bonds.

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

Accepted 13 May 2025

Crystal structure of the sucrose phosphorylase from Alteromonas mediterranea shows a loop transition in the active site

Sucrose phosphorylases catalyse a bi-bi reaction, interconverting sucrose and phosphate into glucose α-1-phosphate and fructose. We present here the first crystal structure of a sucrose phosphorylase from a marine organism.

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 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 caused by chain-length-dependent doxorubicin embedment in PEGylated liposomes

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

Accepted 19 April 2025

Simulation of bright and dark diffuse multiple scattering lines in high-flux synchrotron X-ray experiments

This research introduces a theoretical framework for analysing diffuse multiple scattering in single crystals. Using high-intensity synchrotron X-rays, the model accurately predicts the intensity distribution along Bragg cones, taking into account both general diffuse scattering and mosaicity to understand complex material behaviour, especially in extreme environments.


Accepted 19 April 2025

The in crystallo optical spectroscopy toolbox

The rise of time-resolved macromolecular crystallography has been accompanied by renewed interest in companion biophysical characterization methods applicable to molecules both in solution and in crystallo. Here, we present a workflow and a graphical interface for analysing spectroscopic data collected on macromolecular crystals.

Accepted 13 April 2025

Enhanced estimation method for partial scattering functions in contrast variation small-angle neutron scattering 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.

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 23 April 2025

An in situ visualization system using synchrotron white X-rays to investigate the solidification behaviors of metallic materials

This study introduces an advanced in situ visualization system using synchrotron white X-rays, enabling real-time imaging with micron resolution to investigate the solidification behaviors of metallic materials. These findings advance understanding of microstructural evolution during melting and solidification, contributing to the development of materials with optimized properties.

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 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.

more ...IUCrJ
Accepted 14 May 2025

Models of thermal motion in small-molecule crystallography

This review commemorates the centenary of the Debye–Waller factor, highlighting its significance in quantifying the impact of thermal vibrations on scattering intensities as well as crystal properties in small-molecule crystallography. It provides an introduction to thermal motion and displacement parameters, offering insights for chemists and crystallographers.

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 14 April 2025

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

The refinement flexibility of the Hansen–Coppens multipole model is tested on DFT calculated structure factors for the tetra­kis­(μ-acetato)di­aquadicopper 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 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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