forthcoming articles

The quasiperiodic nature of moiré patterns in homophase twisted bilayers is analyzed to understand the underlying basic periodicities and symmetries involved in the crystallographic properties of homophase twisted bilayers built on any 2D structure.

Several isotypic and morphotropic series were distinguished. Coordination numbers of metal atoms, variation of bond lengths, coordination modes of ligands and combinatorial topological types of Voronoi–Dirichlet polyhedra were discussed.

Pressure-induced structural strain in (R)-3-quinuclidinol crystals was analysed over different pressure ranges and com­pared with structural strain on cooling.

New crystals of salts of fenamic acid–amantadine and tolfenamic acid–amantadine are presented. Structural studies and theoretical analysis using QTAIM and NCI methods were performed to investigate weak interactions that are found to be crucial in the studied crystals.

The methodology proposed combines DFT calculations and optical properties, investigating the relationship between the crystal lattice deformation, caused by uniaxial compression, and the photoelasticity, with particular emphasis on its anisotropy. The presented theoretical modelling, can be considered as part of optical engineering aimed at preliminary assessment of the photoelastic properties of crystal materials, thus assisting in their selection for synthesis and further experimental characterization.

Several Li/Fe³⁺-doped Pbca orthoenstatite and Pbcn protoenstatite crystals were characterized, and varying levels of doping preferentially affect the py­rox­ene topologies.

The structural behaviour of EuFe₃(BO₃)₄ and lanthanum-doped EuFe₃(BO₃)₄ crystals has been studied with respect to tem­per­a­ture using X-ray fluorescence analysis, single-crystal X-ray diffraction, Mössbauer spectroscopy and specific heat capacity measurements. Structural and magnetic phase transitions have been discussed.

Electron density distribution in bis(guanidinium) disodium hypodiphosphate heptahydrate, (CH₆N₃)₂Na₂(P₂O₆)·7H₂O, is reported.

A rare complex incommensurate magnetic structure, an amplitude-modulated structure which itself is modulated, was determined in the Ho-based i-MAX phase (Mo_2/3Ho_1/3)₂GaC. It represents a particularly distinctive case of a 2-k magnetic structure with no symmetry relation between the propagation vectors.

The patterns of microbial crystallization are controlled by the chemical composition of biofilms associated with environmental exposure and the activity of microorganisms. Variations in the nutritional components of the medium change the content of oxalic acid and extracellular polymer substance in the products of microbial metabolism, which significantly affect the pH and can lead to the replacement of oxalate crystallization by carbonate crystallization and vice versa.

The online software server SARAh—webRepresentational Analysis is introduced. The new suite of web apps carries out a range of calculations based on representation theory for the modelling of possible magnetic structures, their refinement from neutron scattering data and the analysis of other problems in condensed matter.

AlphaFold predictions of protein structures can be highly effective for crystal structure determination by the method of molecular replacement. A high degree of automation is possible with attention to prediction-reliability cutoffs, delineation of domains, and subclusterings to reveal alternative conformations. An AF-guided MR script, thus devised and openly available, solved 93% of 372 test cases.

This study highlights the efficiency and effectiveness of small-wedge synchrotron crystallography in analyzing protein structures through massive data collection and advanced data-processing techniques, including machine learning, resulting in significant improvements in structural information.

The coordination polyhedra of the complex cations in the one-dimensional title coordination polymers represent tetra­gonally distorted trans-NiN₄O₂ octa­hedra with the four N atoms of the macrocyclic ligand forming the equatorial plane and two O atoms of the sulfate anions occupying the axial positions.

In the crystal structure of the title compound, the Ce^III cations are ninefold coordinated and linked into chains via the acetate anions and are further connected into layers by the sulfate dianions.

In the title Schiff base binuclear lanthanum(III) complex, the two metal ions have the same environment and the La^III ion is coordinated by three soft nitro­gen atoms from the Schiff base ligand, four hard oxygen atoms from carboxyl­ate co-ligands and two water oxygen atoms. Each La^III ion is nine coordinate and its environment is best described as a tricapped trigonal–prismatic geometry.

The synthesis, crystal structure, Hirshfeld surface analysis, and anti­fungal assessment of a new monohydrated Schiff base with a triazole moiety are reported.

The title compounds exhibit Ir—C and Ir—N bond lengths typical of cyclo­metallated iridium compounds with phenyl­pyridine ligands. Methyl­ation of the phenanthroline ligand leads to longer Ir—N bond lengths compared to the unmethyl­ated analog.

This study provides a biochemical and biophysical analysis of Mannitou Fab, highlighting the intricate balance between stability, flexibility and function in engineered antibody fragments. The results underscore the critical role of glycosylation in modulating the oligomerization behaviour of Fab and preventing inappropriate intermolecular interactions, paving the way for more effective and reliable therapeutic antibodies in the future.

A computational and experimental investigation of integral X-ray diffuse scattering near Bragg reflections with a wide-open detector is presented for the case of small, circular, irradiation-induced dislocation loops in metals. The large-wavevector asymptotic power law falloff for such loops is determined computationally and incorporated into numerical and analytical integral X-ray diffuse scattering cross-section calculations. These calculations are shown to enable the experimental determination of the size distribution and concentrations of irradiation-induced dislocation loops in single crystalline tungsten.

This work provides practical information on the conventional top dusted sample preparation method and the top dusted adhesive tape sample preparation method. For the top dusted adhesive tape method, tapes with matte acetate or polyvinyl chloride backing are recommended as they cause a comparatively low background signal without high-intensity reflections.

To assess the performance of a double-crystal Laue-case monochromator, this study utilizes crystal simulation which integrates two diffraction profile calculation methods, two crystal depiction approaches and dual thermal distortion treatments. The thermal assessment effectively captures interior lattice plane distortions, enabling the simulation of crystal conditions closely matching actual scenarios.

A demonstration is given of the use of discrete and low-dimensional structure models within the periodic formalism of conventional Rietveld refinement software for the calculation of total scattering patterns.

It is demonstrated that a direct transform may be used to calculate the pair distribution functions used in the small-angle X-ray scattering analysis of protein molecules in solution provided that the regions of the intensity curve missing from the experimental data are properly estimated. This result contradicts the frequently stated view that indirect transform methods are mandatory for reliable calculations of pair distribution functions.

By integrating fundamental crystallography concepts with hands-on experiences, our comprehensive educational strategy empowers students to master small-molecule crystallography and apply it effectively in their research.

ASUGNN leverages powder X-ray diffraction patterns and symmetry constraints to enhance the ability of graph neural networks to capture crystal properties.

This article describes a new phase identification algorithm called poly intended for spotty selected-area electron diffraction patterns collected from polymorphic nanomaterials. We have developed this new approach to determine the predominant high-pressure phases produced in laser-shock-affected regions of silicon. In this study, applying this algorithm allowed us to reliably identify two new t32-Si and t32*-Si phases and indicate their relaxation time in other metastable high-pressure silicon phases.

X-ray and neutron diffraction studies of human transthyretin crystallized using the non-convective counter diffusion method provide important insights into crystallization quality relevant for the growth of high-quality, large-volume crystals suitable for both X-ray and neutron structural studies.

This is the first instance where fragment compound screening has been integrated with the crystallographic beamline at SSRF in China. 800 fragments were screened in just two days and 91 effective compounds were identified.

Here we identify and characterize the warping of molecular crystal lattices induced by electron beam exposure during microcrystal electron diffraction (MicroED/3DED) data collection. We find changes to consensus crystal lattice orientation that are often dramatic, and appear ubiquitous in small organic molecule crystals. This evidence highlights the relevance of crystal bending or warping as a consequence of radiation-induced damage on molecular specimens, and points to it as a fundamental source of error in MicroED/3DED data collection and structure determination.

The differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand as the model structures of the `blue copper proteins' were studied.

The German project DAPHNE4NFDI – together with the European Synchrotron and Free Electron Laser User Organization (ESUO), the European Neutron Scattering Association (ENSA), and European synchrotron and neutron facilities – continue the development of FAIR data handling procedures laid out by the EU-funded projects PaNOSC and ExPaNDS. Written by members of these organizations, `the white paper' documents the current status of this discussion.

The case of three elusive polymorphs of meloxicam highlights the strengths and weaknesses of single-crystal X-ray diffraction, crystal structure prediction–NMR crystallography and microcrystal electron diffraction as crystal structure determination approaches. Each method was successful in solving only one of the polymorphs, showcasing the advantage of using the whole arsenal of available techniques.

By implementing the aspherical atom model to normal mode refinement we obtained accurate structures [including H-atom positions and anisotropic displacement parameters (ADPs)] and heat capacity from single-crystal X-ray diffraction data.

We report the use of streaming data interfaces to process data in real time from serial crystallography experiments, with a latency of less than 1 s per frame and without requiring intermediate data storage on disk.

A novel statistical metric for 2D template matching (2DTM), the 2DTM p-value, has been developed to improve the detection of targets in cryo-EM images under various imaging and sample conditions, particularly for smaller and aspherical targets.

The asymmetric unit of the title compound, the meta-iodinated derivative of aniline, contains two complete mol­ecules. In the crystal, cooperative hydrogen bonds of the N–H⋯N type connect the mol­ecules into infinite chains along the a-axis direction. Dispersive I⋯I contacts extend these chains to sheets perpendicular to the crystallographic c axis.

A layered cobalt coordination polymer containing both 4-(2-carboxyl­atoeth­yl)benzoate (ceb) and N,N′-bis­(3-pyridyl­meth­yl)piperazine (3-bpmp) ligands, [Co(ceb)(3-bpmp)(H₂O)₂]_n, was isolated and structurally characterized by single-crystal X-ray diffraction.