forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES
Accepted 15 April 2024

Universal simulation of absorption effects for X-ray diffraction in reflection geometry

A ray-tracing algorithm for the simulation of absorption effects for arbitrary rasterized samples is presented. The algorithm is used to analyze how the absorption correction is influenced by the lateral and vertical dimensions of the material distribution in a sample surface.

Accepted 9 April 2024

The description of octahedral crystals using five parameters

A method for the unambiguous description of the real octahedral crystal form using its five linear parameters is proposed. It can be considered as an alternative to other geometrical approaches to describe the shape of crystals.

Accepted 26 March 2024

Development of an innovative diffraction scattering theory of X-rays and electrons in imperfect crystals

The Liouville–Neumann-type series formalism is applied to solve the X-ray and electron boundary-value Cauchy problems formulated in the form of the matrix Volterra integral equation of the second kind. Using the two-stage resolvent solution of the second order, this approach is supported by straightforward calculation of the electron bright- and dark-field contrasts of the edge dislocation in a thick foil.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 13 May 2024

Magnetic structures in R5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction

Magnetic structures in R5Pt2In4 (R = Tb–Tm) are determined from neutron powder diffraction.

Accepted 3 May 2024

Multiscale structure of LaAlO3 from single crystal X-ray diffraction

Multiscale structure including macroscopic domain ratios and atomic scale structures of LaAlO3 perovskite oxide have been determined by synchrotron radiation single crystal X-ray diffraction.

Accepted 1 May 2024

Ring formation of transition metal trichalcogenides TaSe3 using vapor liquid process

Results demonstrate successful growth of continuous, edgeless ring-shaped crystals of TaSe3 from the liquid phase.

Accepted 17 April 2024

Current developments and trends in quantum crystallography

Recent methodological developments and their applications in quantum crystallography are reviewed, with an overlook[eye/] towards [perspective on] near-future advancements in this research field.

Accepted 9 February 2024

Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles

A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 20 May 2024

Preferential crystallization of (±)-pinenyllithium·TMEDA

β-Pinene is remarkably more reactive toward butyl­lithium·TMEDA than α-pinene, rapidly yielding the allyl­lithium·TMEDA complex, which preferentially crystallizes in the racemic form even from 92% ee solutions. Pinenyllithium·TMEDA is monomeric, with structural features that avoid both the Li–[(all­yl)–Li]n– and Li–[π–Li]n–π– modes of aggregation common to allyl­lithiums.

Accepted 7 May 2024

Formation of extended polyiodides at large cation templates

Analysis of the structures of [Pd2I2([18]aneN2S4)](I)2·(I2)5 and [H2([2.2.2]cryptand)](I3)(I)(I2)2.5·CH2Cl2 identify some of the factors responsible for the structural features of extended polyiodides.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 23 May 2024

Introduction of Capsules environment to support further growth of the SBGrid structural biology software collection

The integration of Capsules within the SBGrid software management platform marks a pivotal advancement in addressing the challenges of scientific software distribution, dependency management and computational reproducibility.

Accepted 15 May 2024

Pillar data-acquisition strategies for cryo-electron tomography of beam-sensitive biological samples

An n-helix tilt scheme for cryo-electron tomography of pillar-shaped samples is described and simulated, allowing the entire pillar volume to be reconstructed as a single unit. Three related tilt schemes to enable the collection of the most isotropic information across all spatial frequencies are also evaluated.

Accepted 13 May 2024

High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms

Anomalous scattering and PanDDA were employed to determine the binding orientation(s) of novel planar and low-occupancy fragment hits containing sulfur and/or halogen atoms that bind to SARS-CoV-2 nsp1. This approach was validated for these challenging-to-fit fragments with an anomalous data-collection strategy designed to mitigate radiation-damage effects, which are known to particularly affect halogenated fragments due to their higher X-ray absorption cross sections.

Accepted 9 May 2024

What shapes template-matching performance in cryogenic electron tomography in situ?

The relation between template size, shape and angular sampling is systematically evaluated to identify ribosomes in a ground-truth annotated data set. The findings are discussed in a theoretical framework.

Accepted 8 May 2024

New insights into the domain of unknown function (DUF) of EccC5, the pivotal ATPase providing the secretion driving force to the ESX-5 secretion system

The crystal structure of the DUF domain of EccC5 from Mycobacterium tuberculosis, a degenerated ATPase domain with potential implications in the opening and closure of the membrane pore in the M. tuberculosis ESX-5 secretion system, is reported.

Accepted 2 May 2024

An alternative conformation of the N-terminal loop of human di­hydroorotate de­hydrogenase drives binding to a potent antiproliferative agent

The biochemical and X-ray crystallography-based characterization of human dihydroorotate dehydrogenase (DHODH) in complex with a potent antiproliferative agent is presented. The peculiar conformation of a protein loop involved in the gating mechanism at the cofactor-binding site reveals a new binding modality of the tested compound that will contribute to a reappraisal of the inhibition of human DHODH.

Accepted 2 May 2024

Crystal-packing analysis of translation initiation factor 2 reveals new details of its function

A comparative analysis of the known crystal structures of the archaeal translation initiation factor 2 from Sulfolobus solfataricus and its individual subunits is reported. This work confirms the leading role of switch 1 in the function of the γ subunit of translation initiation factor 2 and reveals some important new details of this process.

Accepted 23 April 2024

Michaelis-like complex of mouse ketohexokinase isoform C

The structure of ketohexokinase C in complex with a natural substrate and product ADP mimicking the Michaelis complex is reported and a comparison with other structures with and without ligands shows that it undergoes a conformational change that places the enzyme in a catalytically competent form. These findings will be of interest to those in the areas of enzymology, enzyme structure–function relationships and drug discovery.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 23 May 2024

Synthesis and crystal structure of the cluster (Et4N)[(Tp*)MoFe3S33-NSiMe3)(N3)3]

This type of heterometallic and heteroleptic single cubane cluster represents a typical example within the Mo–Fe–S cluster family, which may be a good reference for understanding the structure and function of the nitro­genase FeMo cofactor.

Accepted 22 May 2024

Structural characterization of the supra­molecular complex between a tetra­quinoxaline-based cavitand and benzo­nitrile

The 2:1 supra­molecular complex between a tetra­quinoxaline-based cavitand and and benzo­nitrile as a guest has been studied through X-ray diffraction analysis. One of the benzo­nitrile mol­ecules in engulfed inside the macrocycle.

Accepted 21 May 2024

Crystal structure of 1-(1,3-benzo­thia­zol-2-yl)-3-(4-bromo­benzo­yl)thio­urea

A thio­urea derivative with two dissimilar functional groups was prepared and characterized. In the crystal, pairs of adjacent mol­ecules inter­act via inter­molecular hydrogen bonds of type C—H⋯N, C—H⋯S and N—H⋯S, resulting in mol­ecular layers parallel to the ac plane.

Accepted 21 May 2024

Synthesis and structural characterization of a hydrated sodium–caesium tetra­cosa­tungstate(VI), Na5Cs19[W24O84]·21H2O

The isopolytungstate(VI) [W24O84]24– anion in the hydrated mixed-alkali isopolytungstate exhibits mol­ecular C3i symmetry.

Accepted 20 May 2024

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate, a coumarin derivative, crystallizes in sheets, within which mol­ecules are held by weak C—H⋯O hydrogen-bonding inter­actions and between which mol­ecules inter­act by π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups.

Accepted 6 May 2024

Structural multiplicity in a multi-component solvated crystal of the anti­retroviral protease inhibitor Lopinavir

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.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 19 May 2024

Cryo-EM structure and functional analysis of the chromatin remodeler RSF

RSF1 changes the chromatin-remodeling mode of SNF2h. The RSF complex does not have a nucleosome-recentering capacity and a `critical distance' exists during the action of RSF in vitro; this distance is about 24 base pairs. The RSF complex loosens parts of the nucleosome DNA and undergoes conformational change on linker DNA stimulation.

Accepted 18 May 2024

Room-temperature serial synchrotron crystallography structure of Spinacia oleracea RuBisCO

The first room-temperature serial crystallography structure of RuBisCO is presented.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 14 May 2024

Accurate space group prediction from composition


Accepted 8 May 2024

A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument

This work presents a time-of-flight small-angle neutron scattering instrument concept based on an optimization workflow using McStas simulations to explore the parameter space with a focus on instrument performance for a given scientific objective.

Accepted 7 May 2024

RMCProfile7: Reverse Monte Carlo for multiphase systems

This paper presents the new RMCProfile7 program for Reverse Monte Carlo big box modelling of multiple phase systems.

Accepted 7 May 2024

Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps


Accepted 6 May 2024

Automated pipeline processing X-ray diffraction data from dynamic compression experiments at the Extreme Conditions Beamline of PETRA III

We describe the implementation of tools for rapid X-ray diffraction data processing and analysis for dynamic compression experiments using a diamond anvil cell.

Accepted 6 May 2024

Observation of quasi-Bragg scattering by Goebel mirrors

This paper reports the first observation of quasi-Bragg scattering from collimating Goebel mirrors in a real instrument.

Accepted 1 May 2024

A study of stress, composition and grain interaction gradients in energy-dispersive X-ray stress analysis on materials with cubic symmetry

The influence of various combinations of residual stress, composition and grain interaction gradients in polycrystalline materials with cubic symmetry on X-ray stress analysis by energy-dispersive diffraction is discussed on the basis of simulations for ferritic and austenitic steel.

Accepted 1 May 2024

Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction

A combination of detailed EBSD and SAXS analyses was employed to index all main axes and faces of an α lath not only in the cubic coordinate system of the parent β phase, but also in the hexagonal system of the α phase.

Accepted 25 April 2024

Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution


Accepted 23 April 2024

Neural networks for rapid phase qu­antification of cultural heritage X-ray powder diffraction data


more ...
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation



Accepted 29 April 2024

Signal-to-noise and spatial resolution in in-line imaging. 1. Basic theory, numerical simulations and planar experimental images

Signal-to-noise ratio and spatial resolution are quantitatively analysed in the context of propagation based X-ray phase-contrast imaging. The performance of the method is shown to be determined by the Fresnel number and the ratio of the real decrement to the imaginary part of the refractive index of the imaged object.

Accepted 29 April 2024

Roentgenoscopy of laser-induced projectile impact testing

A laser-induced projectile impact testing (LIPIT) based on X-ray white light imaging was presented. This study confirms the potential of LIPIT based on synchrotron in situ imaging, which allows recording the trajectories of high-speed particles inside the material and the material's impact response in real time.

Accepted 29 April 2024

The effect of transport apertures on relay-imaged, sharp-edged laser profiles in photoinjectors and the impact on electron beam properties

Wavefront propagation studies show that apertures in the laser injection path into photoinjector electron guns result in spatial ripples in relay-imaged cut-Gaussian profiles. The effect on electron beam properties depends on the extent to which space charge washes out the corresponding ripples in the emitted electron bunch, but could significantly negatively impact on the quality of the electron bunch.

Accepted 28 April 2024

The HEPS Synchrotron unleashes new medical frontiers

The High Energy Photon Source (HEPS) in Beijing achieved a beam energy of 6GeV, positioning it as the world's brightest fourth-generation synchrotron with the smallest emittance. This milestone enables groundbreaking advances in health sciences and various research fields, promising new insights into biological and quantum processes.

Accepted 26 April 2024

Automated spectrometer alignment via machine learning

In this study, we showcase the application of a machine learning approach for the automated alignment of a soft X-ray spectrometer. Our method has been validated with experimental data at the beamline and significantly reduces the alignment time from approximately one hour to just a few minutes.

Accepted 25 April 2024

Dual-beam X-ray nano-holotomography

First implementation of full-field nano-holotomography in a dual beam configuration.

Accepted 22 April 2024

Soft X-ray wavefront sensing at an ellipsoidal mirror shell

Phase retrieval at an axisymmetric ellipsoidal mirror is demonstrated with soft X-rays (277 eV), completed by a reconstruction of the focus as well as figure and alignment error of the mirror. Based on simple measurements of the cross-focal, three-dimensional intensity distribution, an intuitive algorithm is proposed which combines the advantages of high resolution, sensitivity and reliability even under difficult conditions like a low source flux or weak spatial coherence.

Accepted 22 April 2024

Development of a portable and cost-effective femtosecond fibre laser synchronizable with synchrotron X-ray pulses

This study introduces a compact, portable femtosecond fibre laser system optimized for synchronization with SPring-8 synchrotron X-ray pulses in a uniform filling mode, offering a practical and cost-effective alternative to traditional, fixedly installed laser systems for time-resolved spectroscopy combining synchrotron X-ray pulses and laser pulses.

more ...IUCrJ
Accepted 23 May 2024

Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes

A statistical design of experiments approach applied to crystalline sponge analysis enables greater understanding of experimental influences and the development of a novel molecular structure quality grading system.

Accepted 16 May 2024

Structural insight into piezo-solvatochromism of Reichardt's dye

This work employs the preference of compounds to crystallize at high-pressure in the form of solvates to explore the solvation process and piezo-solvatochromic effects of Reichardt's dye, ET(1). Its solute–solvent interactions affect the optical properties of the dye in various solvents as shown by X-ray diffraction and UV–Vis spectroscopy, revealing applications in nonlinear optoelectronics and molecular pressure sensor development.

Accepted 2 May 2024

Photoinduced bidirectional mesophase transition in vesicles containing azo­benzene amphiphiles

In this work, a reversible non-invasive light-induced mesophase transition from lamellar to cubic Pn3m is observed in mixed azo­benzene-lipid and phospho­lipid vesicles using small-angle X-ray scattering.

Accepted 2 May 2024

The importance of definitions in crystallography

This paper proposes a rigorous definition of a periodic structure as an equivalence class of periodic sets under rigid motion, which is a composition of translations and rotations.

Accepted 30 April 2024

Crystal structure via fluctuation scattering

Fluctuation X-ray scattering measures the correlation of scattered X-rays in diffraction experiments. Here, the Bragg peak intensity from fluctuation X-ray scattering correlations is recovered using an iterative algorithm.

Accepted 26 April 2024

Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution

Scanning WAXS microscopy of a regenerated cellulose textile fiber reveals a radial gradient in the degree of orientation of the crystallite.

Accepted 22 April 2024

Chromic soft crystals based on luminescent platinum(II) complexes

Platinum(II) complexes exhibit intense luminescence based on their molecular arrangement and chromic luminescence, which is a color change in response to gentle stimuli such as vapor exposure or weak mechanical forces. Both the molecular and the crystal designs for soft crystals are critical to effectively control the chromic phenomenon of platinum(II) complexes.
Journal logoIUCrData
IUCrData

Accepted 24 May 2024

Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1′:O3,O3′}(μ2-4,4′-di­pyridyl­amine-κ2N4:N4′)cobalt(II)] di­methyl­formamide hemisolvate monohydrate]

The crystal structure of the title compound shows a layered arrangement parallel to the bc plane where [CoO4N2] octa­hedra are linked by dmtb2– and dpa ligands.

Accepted 23 May 2024

Ilmenite-type Na2(Fe2/3Te4/3)O6

Na2(Fe2/3Te4/3)O6 was obtained under hydro­thermal conditions and adopts the ilmenite (FeTiO3) structure type.

Accepted 22 May 2024

Tetra­kis(2,4,6-tri­methyl­anilido)tin(IV)

The mol­ecular structure of Sn(NHMes)4 is defined by a central tin(IV) atom that is coordinated by four NHMes groups in a distorted tetra­hedral arrangement.

Accepted 22 May 2024

(S)-2-Carb­oxy­ethyl L-cysteinyl sulfone

The mol­ecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the mol­ecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carb­oxy­lic groups, and the protonated ammonium group.

Accepted 21 May 2024

2-(10-Bromo­anthracen-9-yl)-N-phenyl­aniline

The N—H group of the title compound does not form a hydrogen bond due to steric hindrance.

Accepted 18 May 2024

Octa­kis(di­butyl­ammonium) deca­molybdate(VI)

(C8H20N)8[Mo10O34] comprises a centrosymmetric deca­molybdate polyanion linked through N—H⋯O hydrogen bonds to di­butyl­ammonium counter-cations.


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