forthcoming articles

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

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.

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

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.

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.

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.

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.

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.

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.

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.

The crystal structure of the new tetra­gonal boride Mg_xLi_{3 - x}B_{48 - 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 Be_0.7Al_1.1B₂₂.

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.

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.

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.

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

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.

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.

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.

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

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.

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.

The African Light Source project towards a light source for the African continent is described.

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.

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

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.

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.

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.