forthcoming articles

Boolean conditions are derived from the structure-factor equation, relating distortions of a prototype perovskite structure to the emergence of superstructure reflections.

A method is presented in this paper to arrive at uniform edge-n-colorings of uniform tilings using concepts in group theory and color symmetry theory.

In a new example of a previously reported charge-stabilized framework involving diprotonated metformin, decavanadate, and waters of hydration, monoprotonated guanylurea and biguanide are substitutionally disordered in the 3-D network's spaces. This disorder necessitates two charge balance situations in the network. Biguanide has seven concerted hydrogen-bonds to the decavanadate anion, suggesting a biguanide-decavanadate synthon similarto the previously reported guanylurea-decavanadate synthon.

The magnetic structure of LuCrO₃ has G-type antiferromagnetic ordering, with Cr³⁺ moments approximately aligned along the b axis, and a subtle canting along the c direction. The Néel temperature increases from 112.6 K to 116.0 K upon external pressure (up to 1.45 GPa).

Comment on the use of irreducible representations to denote tilting of octahedra in perovskites.

Powder diffraction finds application in phase identification, quantitative analysis and microstructure characterization. Conventional d-spacing and relative intensity data found in the Powder Diffraction File database are enhanced with the inclusion of raw diffraction data, especially in characterizing samples with poor crystallinity, disorder, and interesting microstructure.

The reactions of Cu(ClO₄)₂·6H₂O and L′H in a variety of solvents have provided access to 12 solvatomorphs of the general formula [Cu(ClO₄)₂(LH)₄]·x(solvent); 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 yttrium orthoferrite YFeO₃ films on single crystalline sapphire (Al₂O₃) substrates.

The conformational energies and crystal energy landscapes for molecules XXXI and XXXII from the seventh blind test of crystal structure prediction are investigated with a variety of electronic structure methods. Whereas molecule XXXI can be modeled relatively straightforwardly, molecule XXXII proves challenging even for state-of-the-art quantum chemistry techniques.

The crystallographic analysis of two novel pyrroles is reported. A nitrosyl derivative revealed strong hydrogen-bond inter­actions and bifurcated halogen bonds that lead to inter­stitial voids.

A di­iron end-on μ₂-η¹:η¹-CN-bridged com­plex is obtained from a crystallization experiment of an open-chain iron–NHC com­plex. The cyanide appears to originate from the aceto­nitrile (MeCN) solvent by C—C bond cleavage or through C—H oxidation.

The structure of a CO₂ reduction photo­catalyst prototype, the first cis-dicarbonyl ruthenium(II) tetra­pyrrole complex, has been determined by X-ray and electron diffraction to have an unprecedented seesaw-coordinated biladiene ligand.

The sensitivity of atomic Hirshfeld surfaces is further validated through the evaluation of contacts of type M⋯H and through the variations in curvature for C—C bonds depending on the hybridization of the C atoms.

In the title Cu₂I₂P₂S₂-type binuclear com­plex, Cu₂I₂TPP₂TU₂, TPP (triphenylphosphine) and TU (thiourea) adopt terminal coordinations, and the two Cu^I centres are bridged by two μ₂-I ligands. After com­posite processing, the paper-based film based on the title com­plex exhibits obvious luminescence light-up sensing for pyridine and 4-methyl­pyridine.

The (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hy­droxy-3-methyl-4-phen­oxy­butanoic acid dihydrate (I·2H₂O), in which one of the water mol­ecules is disordered over two positions and each position exhibits occupational modulation, can be well refined in superspace, and in the average and supercell approximations. The occupational modulation of the disordered solvent water mol­ecule results from the com­petition between the different hy­dro­gen-bonding motifs associated with the two disorder positions of the water mol­ecule.

The crystal structures of an array of 16 boron sub­phthalo­cy­an­ines with structurally diverse axial groups were analyzed and com­pared based on their inter­molecular inter­actions, axial bond lengths and bowl depths.

The reaction of titanium(IV) chloride with sodium hexa­fluoro­iso­pro­pox­ide, carried out in hexa­fluoro­iso­propanol, produces titanium(IV) hexa­fluoro­iso­pro­pox­ide, which is a liquid at room temperature. Recrystallization from coordinating solvents, such as aceto­nitrile or tetra­hydro­furan, results in the formation of bis-solvate com­plexes. These com­pounds are of inter­est as possible Ziegler–Natta polymerization catalysts.

Review of com­putational simulations of the chal­co­py­rite structure, oxidations and inter­actions with collectors.

Likelihood-based cryo-EM docking using the emplace_local software is faster and more sensitive than the related em_placement software when the approximate location of a component is known. It is conveniently available through a plugin to the ChimeraX visualization software.

The di­hydro­imidazole ring in the title mol­ecule is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the a- and c-axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the ac plane.

The structures of seven complexes of general formula LAuX₃ (L = methyl­pyridines or di­methyl­pyridines, X = Cl or Br) are presented. In the crystal packing, a frequent feature is the offset-stacked and approximately rectangular dimeric moiety (Au—X)₂, linked by Au⋯X contacts.

The title mol­ecule is centrosymmetric, with a pyrazine ligand bridging two {Cu₁₀Ir₃} cluster units that are arranged in an unusual shape containing 13 vertices, 22 faces, and 32 sides.

Structures of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine silver(I) hexa­fluoro­anti­monate are reported from data collected at 300 K and 100 K.

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.

The crystal structure determination of CdaA enzymes from Streptococcus pneumoniae, Bacillus subtilis and Enterococcus faecium is reported. Additionally, the structural results of a fragment screen of B. subtilis CdaA are presented, along with a subsequent in silico drug-repurposing screen conducted using the OpenEye suite.

B. ovis leucine-, isoleucine-, valine-, threonine- and alanine-binding protein structures have a prototypical bacterial periplasmic amino acid-binding protein topology with a conformationally flexible peptide-binding cavity in the absence of peptide.

3D X-ray Standing Waves (XSW) is a new method for characterization of the 3D atomic profiles of planar periodic nano-structures, like nm-sized gratings or pillar arrays. Here we demonstrate the laboratory 3D XSW analysis of TiN gratings with nm-sized pitches.

We have developed a comprehensive database that comprises protein dimeric structures and their respective interactions. This database provides valuable insights into the medium of interaction, including water, small molecules, and direct interactions. The information contained in this database can be particularly useful for researchers and professionals alike who are working in the field of protein studies.

Since 2004, the University of South Bohemia has been establishing a tradition in protein crystallography through practical crystallization courses organized under the auspices of the Federation of Biochemical Societies.

Takagi–Taupin dynamical X-ray diffraction simulations of cylindrically bent Laue crystals show that, in specific diffraction geometries, the focusing behaviour of bent Laue crystals is significantly influenced by dynamical effects, causing the foci of different energies to deviate from the predictions of the `magic condition' derived from geometric optics theory.

This paper proposes a ptychographic phase retrieval algorithm combined with a deep neural network (DNN). The proposed method allows the measurement model to be explicitly incorporated into the DNN-based approach, improving imaging capability and robustness to changes in experimental conditions.

This research uses contrast-matching SANS to investigate adsorption behaviour of deuterated methane in silica aerogel in the pressure range from 0 to 1 kbar. The results reveal a classical reversible two-phase adsorption in the 2.5–50 nm pore size region and no evidence of condensation in the sub-nanometre pores.

A SAXS-based modelling of various detergents around MhsT correlates a variation in the shape of the detergent corona with the detergent tail length.

The effect of specimen displacement for different experimental geometries has been investigated. The new results allow the accurate analysis of data collected with large displacements.

AutoRefl is an active learning algorithm for neutron reflectometry measurements that maximizes the information acquisition rate in specific model parameters, thereby improving measurement speeds. Its forecasting capability is particularly useful for integration with data acquisition systems without loss of data quality.

CEPC synchrotron radiation beam can be considered as one of the best beams for FLASH radiotherapy after using a physicochemical model to predict the macroscopic therapeutic effect.

The upgrading of BL08U1A has been conducted recently. The energy range reaches 180~2050 eV; the energy resolution reaches 16333 @244 eV, 12730 @401 eV; the photon flux measured in the experimental station is over 2.45×109 photons s-1 (E/ΔE = 6440@244 eV).

Our work presents recent advancements in 3D-printed nozzles for liquid jet spectroscopy, made possible by the availability of nozzle development and testing facilities at EuXFEL, Germany. We also demonstrate the performance of one of these custom-designed nozzles in a new flat jet system under commissioning at MAX IV Laboratory in Lund, Sweden, introducing a new injection method to analyze flat liquid surfaces and opening new possibilities for the spectroscopy community.

FF hyperspectral XAS imaging implemented at a Quick-EXAFS beamline offers the capability to add micrometre-scale information to second time resolution for operando monitoring of functional materials under process condition.

In our study, we have developed an algorithm that effectively corrects and tracks these angular distortions, enabling BCDI to work much more robustly and accurately in a wider range of challenging experimental scenarios.

Active damping with internal absolute velocity feedback was implemented to damp the angular vibration of the mirror holder for free-electron laser beam transportation.

Ambiguity, which is an intrinsic characteristic of coherent diffraction imaging during image retrieval, can be reduced using machine learning.

This paper reports the crystal structure determination of olanzapine form III by 3D electron diffraction, the last unknown anhydrous polymorph in the olanzapine complex polytypism scenario.

Recent updates to CMM have significantly enhanced its capability to efficiently handle large datasets, including those generated from cryo-EM structural analyses.

A deep neural network approach to the identification and quantification of powder X-ray diffraction patterns was applied and proved successful for the quantitative description of complex mineralogical assemblages consisting of up to 4 minerals having different structures, including different space groups for which data augmentation cannot be performed straightforwardly.

We apply for the first time Transferable Aspherical Atom Model (TAAM) for the refinement of a metal complex structure against 3D ED data. Our results show that TAAM significantly outperforms the Independent Atom Model (IAM) by more accurately depicting the electrostatic potential, particularly in low-resolution ranges. We found that using TAAM for the organic ligand is more important than accurate description of the metal centre in refinement against 3D ED data.

Binding structures of SERF1a with the N-terminal fragment of huntingtin exon 1 and NT17-polyQ peptides are revealed using an integrated analysis of size-exclusion-column-based small- and wide-angle X-ray scattering (SEC-SWAXS), NMR, and molecular simulation.

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 the principles, benefits and challenges of USAXS, along with its potential to advance materials development and optimize manufacturing processes, while also considering future enhancements through multimodal characterization and machine learning.

In this work, serial crystallography is applied to a drug discovery target and the room-temperature ligand-bound complexes are used to explore temperature-dependent structural differences.

State-of-the-art 3D cryo-EM map denoising with a self-supervised neural network model optimized for theoretical noise-free maps is introduced.

The title compound, [Ru(C₁₂H₁₄NO₂)Cl(η⁶-C₆H₆)], exhibits a half-sandwich tripod stand structure and crystallizes in the ortho­rhom­bic space group P2₁2₁2₁. The arene group is η⁶ π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-di­hydro­oxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms.

The title compound is a morpholinium derivative with the positive charge located on the N atom.