The following articles are a selection of those recently accepted for publication in IUCr journals.
|Acta Crystallographica Section A|
Section A FOUNDATIONS AND ADVANCES
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.
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.
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.
|Acta Crystallographica Section B|
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS
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.
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.
|Acta Crystallographica Section C|
Section C STRUCTURAL CHEMISTRY
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.
|Acta Crystallographica Section D|
Section D STRUCTURAL BIOLOGY
|Acta Crystallographica Section E|
Section E CRYSTALLOGRAPHIC COMMUNICATIONS
research communications (GM)
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.
research communications (GI)
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.
|Acta Crystallographica Section F|
Section F STRUCTURAL BIOLOGY COMMUNICATIONS
research communications (RC)
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 of Applied Crystallography Journal of Applied|
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.
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.
|Journal of Synchrotron Radiation Journal of|
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.
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.
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.
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.
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.
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.
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.
data reports (HM)
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.