forthcoming articles

A new selenite-sulfate compound Ag₄Cu(SeO₃)₂(SO₄), was successfully obtained through a conventional hydro­thermal method. The compound exhibits layered structures formed by the arrangement of 1D chains in the bc plane.

The study of the mineral eveslogite reveals a unique structure based upon two types of nanoscopic heterosilicate-based tubules.

A cocrystal of pregabalin and octanoic acid was synthesized. Different forms are found when lowering temperature, and thermal and structural characterizations are performed for each of these forms.

A method of averaging the material coefficients of crystallites deposited at an angle [on]to a rotating substrate isapplied to effective nonlinear dielectric, piezoelectric and elastic constants, as well as linear pyroelectric coefficients, for triclinic crystals.

The title com­pound is a hydrated sodium salt of a nitrosyl iron–sulfur cluster. While retaining the typical [Fe₄S₃(NO)₇]⁻ core framework, a unique one-dimensional hy­dro­gen-bonded supra­molecular network is formed induced by Na⁺; the refinement process properly handled the 60° rotational disorder phenomenon of the anion in this structure.

The solvent-free structure of the thallium(I) salt of the weakly coordinating anion tetra­kis­[3,5-bis­(tri­fluoro­meth­yl)phen­yl]borate, Tl[BC₃₂H₁₂F₂₄], exhibits short Tl⋯F contacts and a supra­molecular architecture governed by C—H⋯F hy­dro­gen bonds and weak F⋯F and C—F⋯π inter­actions. Disorder and tilting of the arene rings generate different close-contact motifs, giving rise to hinge-like inter­molecular inter­actions and pronounced anisotropic thermal expansion along the crystallographic a and b axes.

A statistical evaluation of the entries in the Cambridge Structural Database reveals trends in structural quality as described by the accessible quality indicators in the CSD with respect to the structures' publication year and the elements contained.

The first As-containing representatives of the Sr₅Al₂Sb₆ structure type are reported. The anionic sub­structures in Eu₅Ga₂As₆ and Ba₅In₂As_6–xSb_x [x = 0.49 (2) and 2.92 (2)] com­prise 1D chains of corner- and edge-sharing [TrPn₄] tetra­hedra with pendant [Pn₂] dumbbells (Tr = Ga, In; Pn = As, Sb). The mixed-pnictogen phases reveal site-selective As/Sb substitution as a potential route for tuning the bonding and physical properties of this family.

A brief overview of the existing data on related UO₂²⁺-containing crystal structures uncovered some peculiarities about three new derivatives. The first crystal structure with simultaneously present H₃O⁺ and Be²⁺ cations was solved. The rigidity of topology to the change of the nature of the fragments and ways to control the atom environment via the ratio of the reagents are discussed.

Auto-Rickshaw is an example of practical, decision-driven automated macromolecular structure determination from crystallographic diffraction data. This review traces its development at the EMBL–Hamburg/DESY beamline environment, where rapid validation of diffraction experiments was essential, through its expansion into a general platform for automated structure solution and its continuing relevance to beamline automation.

The nature of the expansion of the crystal unit-cell volume with absorbed dose and with temperature was examined for three different proteins.

Protein structures determined by serial femtosecond crystallography are indistinguishable when measured with 3 and 10 fs X-ray pulses, indicating no structural benefit from further shortening the pulse duration under the studied conditions.

We report a novel cysteine-to-serine surface-mutation approach to determine co-crystal structures of KAT6A with small-molecule inhibitors and compare it with the previously published MYST^cryst approach which uses mutated KAT8 as a surrogate for KAT6A. A series of co-crystal structures obtained from both approaches, with three different inhibitor chemotypes, reveal alternative inhibitor conformations at the binding-site entry and the importance of filling a hydrophobic subpocket. These insights expand the experimental basis for future KAT6A inhibitor design for cancer therapy.

Ultrahigh-resolution crystallography combined with in crystallo Co K-edge XANES shows that cobalamin retains octahedral cobalt coordination in both oxidized and reduced states. These results rule out radiation-induced Co–CN cleavage as the cause of the missing axial ligand in intrinsic factor-bound cobalamin.

The asymmetric unit of the title compound comprises an ordered mol­ecule, consisting of methyl­phenyl and pivaloyl moieties attached to the N atoms of the central thio­urea entity.

In the asymmetric unit, two mol­ecules of the 1,3,5-substituted 2,4,6-tri­alkyl­benzene and three water mol­ecules are connected by hydrogen bonds, forming well-defined complexes that constitute the smallest supra­molecular entities.

The asymmetric unit of the title mol­ecule contains a planar oxa­diazole, a thio­phene and two phenyl rings. In the crystal, π–π stacking inter­actions and C—H⋯π(ring) inter­actions help to consolidate the packing.

In the title mol­ecule, the imidazolone ring is essentially planar and the inclinations of the planes of the two attached phenyl groups to its plane are distinctly different. There is a degree of π-delocalization in the ring about the tertiary nitro­gen which involves its lone pair. Directed inter­molecular inter­actions comprise C—H⋯O hydrogen bonds and two sets of C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis was performed.

The racemic title compound crystallizes in space group P1 compared to C222₁ for the chiral natural form.

In the title compound, the aromatic ring of the 4-hexyl­oxybenzoyl moiety and the central benzoate ring are twisted relative to one another, subtending a dihedral angle of 39.7 (2)°. The hex­yloxy chain adopts an extended, approximately all-anti conformation and two short intra­molecular C—H⋯O contacts are observed. In the extended structure, C—H⋯π inter­actions help to consolidate the packing.

The ligand in the title complex, was obtained by a condensation reaction between p-tolyl hydrazide and 2-acetyl­pyridine. The ligand mol­ecule bonds to the metal ion in a tridentate manner via its imino nitro­gen atom, its carbonyl oxygen atom, and the nitro­gen atom of the pyridine ring. In the extended structure, pairwise N—H⋯Cl hydrogen bonds generate inversion dimers and very weak C—H⋯Cl inter­actions link the dimers into sheets.

Bis(tetra­ethyl­ammonium) dodeca­cyano­dodeca­borate(2−) crystallizes in the trigonal space group P3. The B₁₂(CN)₁₂^2– subunit has nearly icosa­hedral symmetry and interacts with the Et₄N⁺ cation in the structure by multiple weak Csp³–H⋯N hydrogen bonds between CN groups on the anion and methyl or methyl­ene H atoms on the cation.

A lanthanum-based complex with chemical formula [La(tbpa)(Htbpa)(H₂O)₇] where H₂tbpa is 3,4,5,6-tetra­bromo­phthalic acid has been prepared and structurally described.

In the title phosphate, all of the cations are located on tetra­hedral sites, and the three different tetra­hedra are linked by their vertices to form a double layer stacked along the c-axis direction. The plane formed by the rubidium atoms is sandwiched between the double layers.

The crystal structure of Helicobacter pylori MurI is reported at 1.43 Å resolution.

The crystal structures of the sweet-tasting protein honey truffle active component are reported to resolutions ranging from 1.23 to 1.70 Å. The structures correlate well with a previously reported NMR solution-phase protein structure and reveal side-chain configurations that are critical in binding of the protein to the human sweet taste receptor that are also involved in ligand interactions in solution and self-association.

The crystal structure of a putative BLF1-like deamidase from Methylomonas sp. Kb3 reveals conservation of the catalytic cysteine–histidine dyad despite extensive sequence variation. These findings expand the diversity of BLF1-like deamidases and provide a structural framework for understanding their evolution and potential functions.

An automated workflow, PolymCrystRefine, has been developed for polymer crystal structure refinement from fiber diffraction data, combining joint force field and intensity-gradient optimization, an ROI-based data exploitation scheme, and a genetic algorithm guided by fiber-specific constraints.

A low-cost, portable, medium-resolution polarizing digital light microscope device for monitoring crystal growth and for crystal harvesting is described. The device can be used with a cell phone or a personal computer for real-time imaging by professional and amateur scientists alike.

Time-resolved small-angle neutron scattering with rapid contrast variation enables direct non-invasive measurement of water permeation kinetics and membrane structure under iso-osmotic conditions for lipid membranes.

Using a newly developed 2D X-ray diffraction orientation simulation approach to isolate overlapping martensitic reflections, this study demonstrates that niobium controls continuous lattice symmetry evolution, whereas interstitial oxygen induces localized strain fields that nonlinearly govern the structural competition between α″ martensite and the athermal ω phase.

An open-source program for the calculation and visualization of polarization-derived properties of crystalline material is described, alongside the integration of a polarizing image sensor into a home-built high-throughput imaging setup.

An experimental planning and data processing pipeline for spatially resolved neutron texture analysis has been implemented within the Mantid framework. The workflow processes time-of-flight neutron diffraction data to generate experimental pole figures, enabling non-destructive quantitative texture analysis of materials and components with complex texture distributions.

A self-supervised deep learning model, Noise2Void (N2V), denoises near-field high-energy diffraction microscopy diffraction images without requiring unobtainable clean data. These images allow for lower segmentation thresholds and detection of smaller and weaker diffraction peaks, often discarded or overlooked with conventional image processing methods. The result is a ∼9% increase in reconstruction confidence and a more accurate representation of fine microstructural features.

A practical and resolution-consistent data-reduction framework is established for ultra-small-angle neutron scattering, guiding users in correcting slit-geometry smearing and multiple scattering to obtain reliable intrinsic scattering profiles across combined ultra-small-angle and small-angle neutron scattering measurements.

AES-Debye is an accurate, efficient and scalable engine for evaluating the Debye scattering equation that enables total scattering calculations for large atomistic models. Corrected pair-distance binning and numerically robust accumulation suppress discretization artifacts, while parallel CPU/GPU execution enables efficient computation of scattering intensities and pair distribution functions for structural analysis.

A new efficient embedding mechanism for molecule-in-a-crystal electron-density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.

The XSS beamline at PAL-XFEL provides a femtosecond time-resolved Bragg coherent X-ray diffraction imaging setup, optimized for tracking transient lattice dynamics and nanoscale strain fields within single crystals during dynamic processes.

This article proposes a new calculation method and framework for simulating a pink X-ray beam, significantly improving computational efficiency. By comparing it with the experimental data from the beamline, the simulation method is consistent with the actual situation.

Third-harmonic spectral monitoring with an existing bent-crystal spectrometer provides single-shot bandwidth diagnostics and real-time machine tuning for tender X-ray free-electron laser operation, and can be made non-invasive when combined with a suitable beam-sampling grating.

We have carried out a variable-temperature high-resolution neutron powder diffraction study of perdeuterated propane and propene, as well as an inelastic neutron spectroscopy study of both the protiated and deuterated isotopologues of each substance. Coupled with first-principles computer simulations, these provide new insights into the structure and properties of these cosmically abundant molecular solids.

Wide-angle X-ray scattering (WAXS) profiles of DNA duplexes reveal peaks and troughs that reflect real-space periodic structural features. We draw on information-theory-limited Fourier transforms, atomistic modeling and residue-index correlation maps to link the observed WAXS peaks to known structural features of DNA duplexes, introducing a new way to characterize nucleic acid structures.

Single-particle cryo-EM will soon equal the number of yearly entries in the Protein Data Bank from structures determined by X-ray crystallography. Considering the growing outreach of cryo-EM, it is timely to remind users of and define typical terms important for understanding the underlying fundamental physical concepts and key basics of single-particle cryo-EM and image processing, which are particularly relevant for the expanding cryo-EM community, including for newcomers and scientists joining from related fields.

A novel vacuum-compatible liquid sheet jet nozzle, utilizing a second gas sheath, successfully generates stable aqueous films under 100 nm in thickness, overcoming previous freezing limitations in vacuum environments. This development simplifies operations and is demonstrated to be viable for high-repetition-rate X-ray scattering measurements at X-ray free-electron laser sources, broadening the applications for studying matter in solution.

This review summarizes recent experimental and theoretical advances in the magnetism of quasicrystals and their approximant crystals, and formulates three complementary and hierarchical design principles – valence electron concentration, crystal electric field-induced anisotropy and structural control of magnetic frustration – as primary tools for systematically tuning the magnetic ground states in these compounds.

Post-acquisition super resolution (PASR) is a pre-processing step which can be utilized to exceed the resolution limit of already-acquired data if the limit is reached. It is designed to be as minimally invasive to all general single particle workflows as possible, allowing users to choose which suite they prefer.

The title compound, α-L-glucose, was crystallized by slow evaporation from aqueous solution. It crystallizes in the ortho­rhom­bic space group P2₁2₁2₁, and the mol­ecules are linked by O—H⋯O hydrogen bonds into a three-dimensional network.

Re-refinement of the crystal structure of UF₆ using single-crystal X-ray diffraction data at 100 K allowed to obtain a more precise structural model in comparison with previous studies.

[Cu(NH₃)₂]V₂O₅ contains layers of {V₂O₅}⁻ anions expanding in the bc plane, separated by almost linear [Cu(NH₃)₂]⁺ cations.

The tricyclic mol­ecule of the title compound is composed of four nearly planar subunits. Hydrogen bonds connect the ketol units to chains along the a-axis direction. The structure is further consolidated by two C—H⋯O hydrogen bonds, one to the carbonyl and one to the hy­droxy group.

The crystal structure of the title compound comprises [Sn^IICl₃]⁻ and [4-BrPyH]⁺ ions. The structural parameters of the anion and the cation are presented and compared with those in other compounds. Inter­molecular inter­actions such as tetrel bonds, π–π inter­actions and N—H⋯Cl hydrogen bonds are analysed.

The title complex exhibits a half-sandwich structure with a tripodal piano stool-like arrangement consolidated by non-classical intra- and inter­molecular inter­actions.

The title compound was obtained from the reaction of 4-hy­droxy-aniline and 4-meth­oxy-1-naphthaldehyde in ethanol. The dihedral angle between the phenol ring and the mean plane of the naphthalene ring system is 75.81 (6)°.

A query over the electron density fit of a monosaccharide in pdb_00004dda was resolved through applying the data metrics of the raw diffraction data processing that have evolved though the decade since the original publication. This improved the electron-density quality to allow a definitive model fit.