forthcoming articles

Corrigendum to the article by Grünewald et al. [IUCrJ (2023). 10, 189–198].

Synthesis and property evaluation of ionic cocrystals and salts of the weakly acidic nutraceutical compound hesperetin support the reliability of crystal engineering approaches based on the PhOH⋯PhO⁻ supramolecular heterosynthon and the effectiveness of cocrystallization in tackling low aqueous solubility for a weakly ionisable compound.

Racemic metallosupramolecular cages were fabricated from homochiral Ni(II)-based triple-stranded helicate building blocks. In hierarchical crystal packing, methyl groups of a cage can be accommodated in cone-shaped metal cluster metallocavitands of adjacent cages in the form of host–guest interactions.

Here, a new class of dynamically distorted perovskite structures is proposed. Based on a complete table of all possible structures, experimental data are re-examined and space group relationships are explained. A list of characteristic features of dynamically distorted perovskite structures is also provided.

Both a generating polynomial and dynamical programming method, respectively, to calculate the number of distinct Wyckoff letter sequences of a chosen space-group symmetry (obligatory) and length (optionally) are presented, taking into account specified values for the combinatorial and coordinational degrees of freedom, thereby representing crystal structures of invariant subdivision complexity.

Four deep learning architectures were applied and SqueezeNet scored best. It was combined with the grid programming system BOINC to realize automatic real-time scoring of crystallization well images. Scores are written to a database and displayed to facilitate image inspection for users.

Boris Gruber's fundamental contributions to the classification of crystal lattices are reviewed.

It is shown that from a skewed, skeletal (edges and vertices), truncated octahedron, skewed skeletons can be derived of the other four convex parallelohedra found by Fedorov in 1885.

Fully relativistic X-ray scattering factors for 305 chemically relevant cations, six monovalent anions (O⁻, F⁻, Cl⁻, Br⁻, I⁻, At⁻), the excited (valence) ns¹np³ states of carbon and silicon, and five exotic cations for atoms with Z > 104 (Db⁵⁺, Sg⁶⁺, Bh⁷⁺, Hs⁸⁺ and Cn²⁺) have been determined in the 0 ≤ sin θ/λ ≤ 6 Å⁻¹ range using one-electron wavefunctions evaluated via the B-spline Dirac–Hartree–Fock method of Zatsarinny & Froese Fischer [Comput. Phys. Comm. (2016), 202, 287–303]. The study also reports the analytical conventional and extended interpolating functions for the 0–2 and 2–6 Å⁻¹ sin θ/λ intervals and includes a thorough comparison with results from the earlier investigations.

A novel approach is proposed for the description of possible reconstructive solid-state transformations, which is based on the analysis of topological properties of atomic periodic nets and relations between their subnets and supernets. This approach is applied to generate 72 new carbon allotropes from the initial experimentally proved crystalline carbon structures and found four allotropes, whose hardness is close to diamond.

The structures of the isostructural sodium, potassium, and ammonium double salts of [Co(en)₃]Cl₃ (en is ethane-1,2-di­amine) have been determined and, com­pared with the parent com­pound, show a modest increase in the unit-cell volume.

The tetra­mer of bis­[4-(di-n-butyl­amino)­phen­yl](pyri­din-3-yl)borane was synthesized unexpectedly and crystallized. Its structure contains an unusual 16-membered ring core made up of four (pyri­din-3-yl)borane groups. The ring adopts a conformation with pseudo-S₄ symmetry that is very different from the two other reported examples of this ring system.

The latch domain in reverse gyrases mediates the cooperation of helicase and topoisomerase domains. In T. maritima reverse gyrase this latch can be designed into a minimal β-bulge loop that has natural precedence in T. africanus reverse gyrase. The properties and functionalities of different latch domains across reverse gyrases are discussed.

The bond-valence method with weighting schemes statistically concludes that the reduction of P-clusters to P^N clusters by two electrons correspond to a double protonation with decoordination of the serine residues and the peptide chain of cysteine in MoFe proteins.

The restraint-generation part of the macromolecular atomic model refinement program REFMAC5 has been delegated to GEMMI. A controller program was implemented in Servalcat to distribute tasks between GEMMI and REFMAC5.

The crystal structures of two important conformations of a new serpin from I. ricinus, namely the partially stressed native and cleaved conformations, were solved at 2.3 and 2.0 Å resolution, respectively. The importance of the reactive-centre loop in protease inhibition was also confirmed.

The crystal structure of the electron-transfer complex between arsenite oxidase (AioAB) from Pseudorhizobium banfieldiae sp. strain NT-26 and its native electron acceptor cytochrome c₅₅₂ (cytc₅₅₂) is presented. Cytc₅₅₂ docks within a cleft at the interface of the AioA and AioB subunits, which allows a close association between redox cofactors.; this close association presumably facilitates fast electron transfer and underpins the ability of this organism to respire in arsenic-contaminated environments.

L-Proline trans-hydroxylase and its complexes with substrate and product reveal the structural basis of trans–cis proline hydroxylation selectivity. Structure-based sequence alignment and structural comparison suggest signatures for in-line or off-line AKG-binding modes in AKG-dependent hydroxylases and provide deeper insight into AKG-dependent hydroxylation.

A new equation for the calculation of substructure-factor amplitudes for substructure detection from a single-wavelength anomalous diffraction experiment produces better results compared with the currently used estimates in test cases.

A neural network trained to identify unfavourable fragments and therefore improve protein model building in the Buccaneer software is described.

Fragment derivatives occupy diverse binding sites in two crystal forms of the RNA helicase BRR2 that coincide with predicted, conformation-dependent ligand hot spots.

The 0-D hybrid salt (C₈H₉N₂)₂[MnCl₄] with a pseudo-layered arrangement of the organic and inorganic sheets is isomorphous with the Zn and Cd analogues. According to the Hirshfeld surface analysis, non-conventional C—H⋯Cl—Mn hydrogen bonding is predominant in the crystal packing.

The title compounds, C₃₂H₃₅NO₂, (I), and C₃₀H₂₉Br₂NO₂, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two phenyl rings of compound (II), with an r.m.s. deviation of 0.27 Å between these compounds.

Two new cases of polymorphism in two different substituted rubrenes are reported. These are some of the first examples in rubrene derivatives of polymorphism occurring in a separate crystal class.

A sulfide/selenide solid-solution crystal structure is presented with an emphasis on model building and refinement. Some strategies and statistics for how to assess the accuracy of alternate models are described, including pitfalls, in the context of an instructional example that could be used as an activity in a classroom setting.

The crystal structure of the engineered endolysin mtEC340M was determined at 2.4 Å resolution.

The first crystal structure of the widely used vaccine carrier protein CRM₁₉₇ in its monomeric form reveals features underlying its dimerization and vaccine-conjugation reaction.

A partially open conformation of the human androgen receptor ligand-binding domain containing four drug-resistance mutations, L702H/H875Y/F877L/T878A, was observed. Of these mutations, both L702H and F877L are important for this conformation, which may affect ligand binding as well as resistance to antagonists.

Identifying the impurities able to promote the selection of specific gypsum twin laws has relevant implications for the geological studies aimed at interpreting the gypsum depositional environments in ancient and modern deposits. The results of this study provide new insights into the mineralogical implications of twinned gypsum crystals and should help future research to make a better use of the twin laws observed in gypsum in ancient sedimentary successions as a pr­oxy for the chemistry of the original brine.

In this article, Python software with a graphical user interface for spatial-distortion correction, using any regular grid as the calibration pattern, producing spline files, is presented.

Inserexs is an open-source program that allows resonant elastic X-ray scattering users to choose the best conditions to determine any parameter of interest (atomic position, occupancy etc.) before an experiment is carried out.

In small-angle scattering, the orientation of long thin particles often results in anisotropic two-dimensional scattering patterns, for which the anisotropy can be quantified through simple anisotropy factors. This work provides practitioners with information on the various methods for determining the anisotropy, including their limitations and recommended applications.

The most commonly used functions for calculating or correcting step-scan and integrated intensities of a powder diffraction pattern are presented in an educational manner with the support of Mathematica scripts. The scripts can be easily used by interested readers to explore the effects of different instrumental and sample parameters.

Abstract Using neutron powder diffraction on W-type hexaferrites, planar magnetic ordering described in Cm'cm' was found for SrCo₂Fe₁₆O₂₇ and SrCoZnFe₁₆O₂₇, while SrZn₂Fe₁₆O₂₇ had uniaxial ordering described in P6₃/mm'c'. Thermomagnetic measurements above room temperature also indicated magnetic transitions for SrCo₂Fe₁₆O₂₇ and SrCoZnFe₁₆O₂₇.

Because of the big difference in the piezoelectric moduli between lithium niobate and lithium tantalate, variation of the piezoelectric properties in local regions of the crystal can appear. A correlation between the change in the piezoelectric properties and the composition in a mixed lithium niobate–tantalate crystal was established.

This work extends the application of atomic pair distribution function (PDF) techniques to systems of nanoparticle-based materials. The nano-DPF analysis method provides an effective route to revealing not only nanoscale but also mesoscale structural properties, such as the morphology of a nano-assembly. The approach is of relevance to research fields such as nano-object (e.g. colloids, micelles, proteins) based materials and small-angle scattering.

An inclined geometry is investigated for X-ray total scattering measurements using a digital flat-panel area detector. The inclined geometry enables acquisition of higher quality data for simultaneous Rietveld refinement and total scattering studies, yielding structural information in the short-, medium- and long-range orders from one single measurement.

The single-crystal elastic anisotropy and the anisotropy of the near-surface (residual) stress state of polycrystalline materials with random texture are exploited in energy-dispersive X-ray stress analysis to study samples under constrained measurement conditions.

This paper describes development of a full-field XRF imaging technique using a large synchrotron X-ray beam at Synchrotron Light Research Institute (Nakhon Ratchasima, Thailand). Various tests were conducted to determine experimental specifications and performance. The experimental results include spatial resolution, 68 µm; Zn detection limit, 0.03%wt. and Zn K_α peak-to-background ratio, 520:1. Elemental distribution images were reported for dendritic limestone, corroded bronze and dried fish, respectively.

Fully automated data collection is now available at the Swiss Light Source macromolecular crystallography beamlines using the Smart Digital User (SDU) software.

We demonstrate in a 3 × 11 Gy radiation treatment that the MRT boost has to be delivered as the last fraction to be more efficient for brain tumor control.

We have discovered a new physical process in manganese, present for manganese-containing materials and materials science, by applying our new technique XR-HERFD, developed from high resolution RIXS and HERFD.

Microfluidics enables us to measure whole mammalian cells in continuous flow by small-angle X-ray scattering.

Synchrotron-radiation-based X-ray micro-tomography at beamline BL28B2 at SPring-8 (Hyogo, Japan) enables the non-destructive assessment of palaeohistological features in dense, fossilized bones of an allosauroid dinosaur, Fukuiraptor kitadaniensis, demonstrating its effectiveness in virtual palaeohistology.

darfix, a Python package for dark-field X-ray microscopy, is presented as a set of tools for data processing, treatment and analysis.

This study introduces a catalytic profile reactor capable of simultaneously measuring spatially resolved temperature, concentration and X-ray diffraction profiles through a catalytic fixed bed under operation. The profile reactor is a versatile and accessible research tool, allowing the usage of multiple synchrotron-based characterization methods to understand and systematically optimize a wide range of catalytic systems.

The title compound crystallizes in the monoclinic space group P2₁/c with one mol­ecule in the asymmetric unit. In the crystal, (9) chains of C—H⋯O inter­actions are formed, propogating in the c-axis direction. The N—H hydrogen atom forms a strong hydrogen bond with the oxygen atom of a DMSO solvate mol­ecule.