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
Accepted 30 October 2023

Realizations of crystal nets. I. (Generalized) derived graphs

A crystal net derived from a voltage graph is realized by successively generating its edges and vertices.

Accepted 30 October 2023

Periodic diffraction from an aperiodic monohedral tiling

The diffraction pattern from the quasicrystalline `hat monotile' is periodic with sixfold chiral symmetry, p6. Triangular patches of discrete satellite reflections appear near the 2/3 2/3 hexagonal reciprocal-lattice locations.

Accepted 24 October 2023

Deep learning applications in protein crystallography

Deep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.

Accepted 19 October 2023

Permissible domain walls in monoclinic MAB ferroelectric phases

All the possibilities for permissible (mismatch-free) walls between monoclinic domains of pseudocubic ferroic perovskites are analyzed. Analytical expressions are derived for the orientation of such walls, the orientation relationship between the lattice vectors and the separation between Bragg peaks diffracted from matched domains.

Accepted 11 October 2023

Symmetry groups of two-way twofold and three-way threefold fabrics

The symmetry groups of two-way twofold fabrics and three-way threefold fabrics are derived, including geometric representations of all possible layer symmetry group structures. A method to arrive at a two-way twofold fabric or a three-way threefold fabric with a given symmetry group type is discussed, using tools in color symmetry theory.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 24 November 2023

1D and 2D coordination polymers with new di­acetyl­enedisalicylic linker

An important direction of modern chemistry is the use of di­carb­oxy­lic organic acids with a rigid backbone as linker molecules for the synthesis of metal-organic frameworks (MOFs). As linker molecules in MOF, the derivatives of salicylic acid would have an advantage due to the undoubtedly stronger bonding with the metal cation thanks to formation of chelate complexes.

Accepted 24 November 2023

Concomitant polymorphs of 2-imino-2H-chromene-3-carb­oxy­lic acid amide: experimental and quantum chemical study

Accepted 19 November 2023

High-throughput nanoscale crystallization of di­hydro­pyridine active pharmaceutical ingredients

The use of encapsulated nanodroplet crystallization, for high-throughput screening of a selection of di­hydro­pyridine active pharmaceutical ingredients, resulted in access to single component crystalline forms for all examples as well as the discovery of two novel solvates.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 29 November 2023

Crystal structures of three uranyl–acetate–bi­pyri­dine com­plexes crystallized from hydraulic fracking fluid

Three uran­yl–acetate–bi­py­ri­dine crystal structures were determined from bulk crystalline material obtained from the slow evaporation of incubations of uranyl acetate with hydraulic fracking fluid (HFF) and bi­py­ri­dine ligands. Their crystal structures highlight the possibility of using bi­py­ri­dine within HFF to bind U in solution, which could draw the U–bi­py­ri­dine com­plex out of solution, sequester U, and retain it within shale during hydraulic fracking.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 21 November 2023

Modes and model building in SHELXE

All alternative SHELXE modes, using single or combined sources of starting phase information, are described. Side-chain tracing now completes model building in SHELXE to enhance density modification.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 29 November 2023

New copper carboxyl­ate pyrene dimers: synthesis, crystal structure, Hirshfeld surface analysis and electrochemical characterization

Two new copper dimers, [Cu2(pyr-COO–)4(DMSO)2] (1) and [Cu2(pyr-COO–)4(DMF)2] (2) (pyr = pyrene) were synthesized from the reaction of pyrene-1-carb­oxy­lic acid, copper(II) nitrate and tri­ethyl­amine from solvents DMSO and DMF, respectively. Electrochemical characterization and Hirshfeld surface analysis was carried out.

Accepted 16 November 2023

Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40)

The crystal structure of the new tetra­gonal boride MgxLi3 - xB48 - y (x = 1.11, x = 0.40) has been determined by the single-crystal method. This new structure type is closely related to the structural family comprising tetra­gonal β-boron, α-AlB12 and Be0.7Al1.1B22.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 31 October 2023

The crystal structure of the human smacovirus 1 Rep domain

The structure of the human smacovirus 1 Rep domain was obtained at 1.33 Å resolution. This new HUH endonuclease offers a new ssDNA-binding sequence specificity that will be exploited to increase orthogonality among Rep families.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 18 November 2023

A TEM study of the crystallographic characteristics of magnetite needles in plagioclase: role of the quasi-close-packed oxygen sublattice in plagioclase structure

This work establishes: (i) the detailed COR [crystallographic orientation relationships] spectra of magnetite in plagioclase, (ii) a novel structural principle generally applicable to the optimal structure matching between plagioclase and other silicates/oxides, and (iii) realistic nucleation and growth models for magnetite in plagioclase.

Accepted 16 November 2023

POMFinder: Identifying polyoxometallate cluster structures from pair distribution function data using explainable machine learning

Machine learning is used to analyse pair distribution functions obtained from polyoxometallate clusters. The new classifier POMFinder can rapidly screen a database of structures and identify which model is most suitable for describing the experimental data.

Accepted 15 November 2023

Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator

A method and associated Python script, VanVleckCalculator, are described for parameterizing octahedral shear and first-order Jahn–Teller distortions in crystal structures.

Accepted 2 November 2023

An electropneumatic cleaning device for piezo-actuator-driven picolitre-droplet dispensers

A device for automated cleaning of piezo-actuator-driven picolitre-droplet dispensers required for the liquid application method for time-resolved analyses (LAMA) is presented.

Accepted 20 September 2023

FlɛX: a computer vision program to evaluate strain in flexible crystals

Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 21 November 2023

In situ characterization of stresses, deformation and fracture of thin films using transmission X-ray nanodiffraction microscopy

Accepted 14 November 2023

Heitt Mjölnir: a heated miniature triaxial apparatus for 4D synchrotron microtomography

We detail in this contribution Heitt Mjolnir, a heated miniature triaxial apparatus for 4D synchrotron microtomography. This new device combines the capacities of a deformation rig and a thermal reactor with large sample volumes and is suitable for a large range of geo-energy applications.

Accepted 13 November 2023

Deep learning to overcome Zernike phase-contrast nanoCT artifacts for automated micro-nano porosity segmentation in bone

A deep-learning processing approach to assess in three dimensions the micro- and nano-porosity in bone using Zernike nano-computed tomography is proposed. Zebrafish spine bones were imaged on ANATOMIX at Synchrotron SOLEIL and P05 at PETRA III. Convolutional neural network models with Sensor3D and U-Net architectures were trained with increasing amounts of images to isolate and quantify porosity in artifact-laden tomographic data. The results show how available deep-learning approaches can be used reliably to classify and analyze micro-nano-structures within bone material imaged by Zernike phase contrast and that contains inherent regionally varying contrast.

Accepted 13 November 2023

Protocol using similarity score and improved shrink-wrap algorithm for better convergence of phase-retrieval calculation in X-ray diffraction imaging

A protocol to steer phase-retrieval calculations to realistic density maps is proposed.

Accepted 10 November 2023

Similarity score for screening phase-retrieved maps in X-ray diffraction imaging – characterization in reciprocal space

The similarity score is a useful metric for screening electron density maps from phase-retrieval calculations in X-ray diffraction imaging. The characteristics of the score have been studied in reciprocal space and are desrcibed here.

Accepted 6 November 2023

Treatment of multiple-beam X-ray diffraction in energy-dependent measurements

An approach to reliably extract the desired intensities and filter out multiple-beam X-ray diffraction, which often causes interference for high X-ray energies and for large unit cells, is presented. Here, a universal concept of data acquisition and post-processing for resonant X-ray diffraction experiments is described, including the measurement of the energy-dependent intensity at several azimuth angles and subsequently only considering the unaffected data points.

Accepted 6 November 2023

Efficient boundary-guided scanning for high-resolution X-ray ptychography

Accepted 6 November 2023

The African Light Source: history, context and future

The African Light Source project towards a light source for the African continent is described.
Accepted 29 November 2023

C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules

An open source platform for light-coupled cryo-electron microscopy specimen preparation.

Accepted 28 November 2023

Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data

This study compares, for the first time, short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data.

Accepted 22 November 2023

Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning

A deep-learning based speckle-tracking imaging method is developed, and high-accuracy phase retrieval is successfully achieved with a single shot.

Accepted 16 November 2023

Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field

The alignment and self-assembly behavior of silica-nickel Janus particles in an external magnetic field were probed by ultra small-angle X-ray scattering. A theoretical framework is provided for the quantitative interpretation of the observed anisotropic scattering features.

Accepted 10 November 2023

Structure determination using high-order spatial correlations in single-particle X-ray scattering

A method for determining a sample's 3D structure from X-ray free-electron laser single-particle diffraction patterns by analyzing different orders of spatial correlations of diffraction intensities.
Journal logoIUCrData

Accepted 30 November 2023

Tetra­aqua­(ethane-1,2-di­amine-κ2N,N′)nickel(II) naphthalene-1,5-di­sulfonate dihydrate

In the title salt, [Ni(en)(H2O)4]2+·NDS2−·2H2O, the Ni2+ cation is positioned on a twofold rotation axis and exhibits a coordination number of six. The components are connected through an extensive network of O—H⋯O and N—H⋯O hydrogen bonds, and C—H⋯π inter­actions.

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