forthcoming articles

The reactions of Cu(ClO₄)₂·6H₂O and L′H in a variety of solvents have provided access to twelve solvatomorphs of the general formula [Cu(ClO₄)₂(LH)₄]·xsolvent; the effect of the solvents on the packing of the complexes is critically discussed.

An algorithm is proposed for determining the orientational relationships and crystal unit-cell parameters of thin films using a laboratory X-ray diffractometer and stereographic projections. It is illustrated by the treatment of experimental data obtained for the yttrium orthoferrite YFeO₃ films on the single crystalline sapphire (Al₂O₃) substrates.

Different examples are described on how to follow the Guidelines when reporting a commensurate magnetic structure.

Anisotropic structural changes in crystalline lithium xanthinate hydrate on cooling to 100 K and under compression to 5.3 GPa are compared. A phase transition at ∼4 GPa was observed.

The structures of three distinct forms (cocrystal, salt and a hybrid cocrystal of salt) of multicomponent crystals of imidazole-based drugs (metronidazole, ketoconazole and miconazole) with tri­thio­cyanuric acid as coformer are characterized. Their supramolecular architectures reflect the interplay between different molecular species.

Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.

3-[(Benzo-1,3-dioxol-5-yl)amino]-4-meth­oxy­cyclo­but-3-ene-1,2-dione forms concomitant polymorphs, namely, block-shaped crystals of a monoclinic form I (space group P2₁/c, Z = 8, Z′ = 2) and needle-shaped crystals of a triclinic form II (space group P, Z = 4, Z′ = 2), the latter of which exhibits twinning by pseudomerohedry.

The structures of three 1:1 cocrystal forms of etoricoxib (ETR) with benzoic acid, 4-fluoro­benzoic acid and 4-nitro­benzoic acid were characterized by X-ray diffraction (single crystal and powder) and thermal differential scanning calorimetry–thermogravimetry techniques. Due to the influence of the different acids, ETR shows different conformations.

The absolute configuration of Isororidin A, isolated from the fungus Myrothesium verrucaria, has been determined by X-ray crystallography.

Several manganese com­plexes of the type [MnCp(PPh₃)(CO)₂] containing a cyclo­penta­dienyl (Cp) ligand with one to five SMe substituents were prepared and studied by X-ray crystallography. In these structures, a few S⋯S and/or S⋯Br inter­actions occur, and these are sometimes of significant importance for the arrangement of the mol­ecules in the crystal.

One of the relatively weak inter­molecular inter­actions is the CH⋯NC hydrogen-bonding inter­action of multiple cyanide groups in pyridinium-functionalized building blocks. This provides an opportunity to design ionic hydrogen-bonded organic frameworks (iHOFs) triggered by template counter-ions with hierarchical self-assembly.

Using a cocrystal of a mol­ecule that does not crystallize, we reveal that π–π inter­actions between aromatic rings are present with only two F atoms in the aromatic ring.

Histidine protonation is fraught, but a new quantum-mechanical method can provide insight into choices.

The A. vinelandii FeSII protein forms an oxygen-resistant complex with the nitrogenase MoFe and Fe proteins.

It is discussed how the metadata for the workflow from protein crystallization to the deposition of crystal structures can best be captured by using a dedicated but flexible laboratory information management system that can be either a standalone installation or a hosted service to mitigate the IT risks.

This article gives an overview on current trends and challenges in serial crystallography, with a focus results from time-resolved experiments.

The complex 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth­yl]pyridin-1-ium hexa­kis­(nitrato-O,O′)thorate was synthesized from layered solutions of Th(NO₃)₄·5H₂O and 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth­yl]pyridine (L).

Redetermination of the crystal structure of BiF₅ to a much higher precision and quantum chemical calculations allowed for an assignment of the Raman and IR bands.

This work presents the crystal structure of a natural diterpenoid, Staudtienic acid, isolated from the stem bark of Staudtia kamerunensis Warb (Myristicaceae). This work confirmed the results previously obtained from NOE spectroscopy.

The multi-component solvated Lopinavir crystal was prepared using evaporative methods. The crystal structure is unusual in that although Lopinavir was crystallized in ethyl­ene glycol (ethane-1,2-diol) alone, the unit cell contains four different components, totalling 18 mol­ecules. The stoichiometric ratio of this crystal is eight lopinavir mol­ecules, two ethane-1,2-diol mol­ecules, one (E)-ethene-1,2-diol (C₂H₄O₂) and seven water mol­ecules.

Shipping of biomacromolecules to synchrotrons, cryoEM and sample-preparation facilities is often overlooked and has the potential to erase months and years of hard work. Here, guidelines and procedures are provided to ensure that samples arrive intact and safely to their destination.

Complementary-determining region 3 (CDR3) of the light chain interacts with the extended CDR3 of the paired heavy chain in bovine ultralong antibodies. Exchanging light chains between two different ultralong antibodies induced a small axial twist in the CDR3H β-ribbon stalk region; however, comparative crystallographic interface analysis indicates that the ultralong loops have flexibility and their positioning is affected by crystal packing.

A paper that illustrates the use of the CSD Python API in the community and showcases some example cases.

X-ray optical device with fine nanostructures was fabricated using an electrochemical approach. This contributed to improvement of spatial resolution as an optical element for X-ray diffraction imaging.

Demonstration of tools for operando pair distribution function analysis of nanocrystalline functional materials. The particular case being 3 nm TiO₂-bronze nanocrystals as active electrode material in a Li-ion battery.

This paper presents DFT2FEFFIT, an open-source Python-based software that regresses theoretical EXAFS spectra calculated from DFT structure models against experimental EXAFS spectra. DFT2FEFFIT could be of use for researchers involved in various fields of solid-state chemistry, physics and mineralogy.

Substrates with switchable magnetic contrast layers can significantly improve PNR investigation of soft matter objects.

Function and coefficients for computing resonant neutron scattering lengths for selected elements and isotopes are described.

This paper demonstrates the `rare-event-indicator', a robust machine learning framework to detect the onset of plastic deformation in polycrystalline materials.

A procedure for determining the degree of crystallography of composite materials has been developed, and its application to partially crystallized PPS samples, composited with CaCO₃ as a crystalline filler and e-glass as a non-crystalline filler, is demonstrated. The inverse application of the direct derivation method for quantitative phase analysis is used to separate the halo pattern intensity into the non-crystalline part of the polymer and the non-crystalline filler.

This article presents an investigation into the feasibility of X-ray powder diffraction of macromolecules with laser-driven X-ray sources, which may enable in-house sub-picosecond time-resolved structural studies of macromolecules.

This paper proposes a superior phase-retrieval algorithm for X-ray ptychography with almost the same computational efficiency as the conventional methods. It exploits an optimization technique, subgradient projection, which has an interesting property that means it can be expected to avoid yielding poor images.

A high-performance in-vacuum undulator has been developed in a cost-effective manner.

A full description of the TEMPUS system for photon science is given in this paper. The detector takes advantage of the new Timepix4 readout chip and, in particular, implement the use of the time-stamping mode for high resolution timing applications.

We show that normalization of XANES data to the spectral area is a viable normalization method with an error of a few percent as evaluated by comparing to calculated spectra and spectra normalized to the edge-jump.

The recently inaugurated beamline ID10-BEATS for hard X-ray full-field tomography at the SESAME synchrotron in Jordan is presented. The report illustrates the design, performance, and scientific applications of the beamline, which was developed within the European Horizon 2020 project BEAmline for Tomography at SESAME. The recently inaugurated beamline ID10-BEATS for hard X-ray full-field tomography at the SESAME synchrotron in Jordan is presented. The report illustrates the design, performance, and scientific applications of the beamline, which was developed within the European Horizon 2020 project BEAmline for Tomography at SESAME.

The current state of the Biomedical Imaging and Therapy beamlines of the Canadian Light Source is described and new capabilities are presented.

StreamSAXS has been developed as a Python-based desktop application within the SAXS/WAXS analysis system. It features a plug-in framework and seamless integration into large-scale acquisition systems for full-lifecycle data management.

We demonstrate that a neural network trained with a few thousand simulations using random errors can predict accurately the lens error profile that accounts for all aberrations of a compound refractive lens in a synchrotron beamline.

This review examines the use of ultra-small angle X-ray scattering (USAXS), a nondestructive technique for analyzing the multi-scale microstructures of hard materials such as ceramics, metals, and composites. It discusses USAXS's principles, benefits, and challenges, along with its potential to advance materials development and optimize manufacturing processes, while also considering future enhancements through multimodal characterization and machine learning.

The manuscript `Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber' presents a novel protein structure refinement method claimed to offer improvements over traditional techniques like Refmac5 and Phenix. Our re-evaluation suggests that while the new method provides improvements, traditional methods achieve comparable results with less computational effort.

The determination of a challenging structure in the P1 space group, the lowest-symmetry possible, shows how our in situ serial crystallography approach expands the application of crystallization plates as a robust sample delivery method.

CrLOV1 crystalline sample was optimized for serial crystallography. Time-resolved serial synchrotron crystallography provides high-resolution insights into structural changes of CrLOV1 from Δt = 2.5 ms up to Δt = 95 ms post-photoactivation, resolving the geometry of the thio­ether adduct and alteration of the C-terminal region implicated in the signal transduction.

Time-resolved serial femtosecond crystallography experiments can be performed with samples delivered on solid supports. Sample consumption is significantly reduced when compared with the popular crystal delivery via high-viscosity extrusion.

A near-atomic resolution map was obtained for lumazine synthase while benchmarking a new microscope. At this resolution, waters, ligands and hydrogens were visible. A detailed outline of the methods used is presented that can employed for any single-particle cryo-EM experiment.

The development of CPICANN, a novel convolutional self-attention neural network, represents a groundbreaking approach in materials informatics. By leveraging the convolutional self-attention mechanism, CPICANN automates and significantly enhances the efficiency of crystal phase identification from whole X-ray powder diffraction patterns, marking a substantial advancement over traditional time-consuming methods.

In structural biology, the analogy of a key (ligand) fitting a lock (protein) is commonly used to describe the binding process. In this context, we illustrate the evolutionary development of diverse locks that exhibit specific binding to a shared key: Neu5Ac. The intricate specificity of the interaction between various locks and the common key (Neu5Ac) is explored in our review.

The 26th IUCr congress held in Melbourne brought discussions on micro-crystallization and in vivo crystallography within structural biology to the forefront, highlighting innovative approaches and collaborative efforts to advance macromolecular research.

The reaction of 2-(benzotriazol-1-yl) acetic acid with CoCl₂ at room temperature in ethanol generates the title three-dimensional cobalt-based coordination polymer.