forthcoming articles
The following articles are a selection of those recently accepted for publication in IUCr journals.
![]() | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |

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.




![]() | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |

![]() | Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |


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.
![]() | Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |


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.

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.

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.

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.

Bis(μ-thiosemicarbazide-κ3N1,S:S;κ3S: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.

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.

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.

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.

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.
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![]() | Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |

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.

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.

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.

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 of Applied Crystallography Journal of Applied Crystallography |

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.

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.

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

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.


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.

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.

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.

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.

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.
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![]() | Journal of Synchrotron Radiation Journal of Synchrotron Radiation |

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.



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.

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.

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.

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.


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.

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.
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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.

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.

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.
![]() | IUCrData IUCrData |

(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.



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.