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
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

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 27 March 2024

Assessment of XDM-corrected density functionals for the energy ranking stage of the seventh CSP blind test

Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the [for 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.

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

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 15 May 2024

Supra­molecular hy­dro­gen-bonded networks formed from copper(II) car­box­ylate dimers

Outward-directing phenolic/phenolate groups on copper car­box­yl­ate dimers have a powerful structure-directing influence, leading to the generation of an assortment of hy­dro­gen-bonded networks.

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

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

Accepted 20 May 2024

Crystal structure and Hirshfeld surface analysis of di­methyl 2-oxo-4-(pyridin-2-yl)-6-(thio­phen-2-yl)cyclo­hex-3-ene-1,3-di­carboxyl­ate

In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions connect the mol­ecules by forming layers parallel to the (010) plane.

Accepted 15 May 2024

Synthesis and crystal structures of three organoplatinum(II) complexes bearing natural aryl­olefin and quinoline derivatives

The synthesis and crystal structures of three organoplatinum(II) complexes bearing natural aryl­olefin and quinoline derivatives are reported.

Accepted 13 May 2024

Tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21H,23H-porphyrin and its CaII complex

The synthesis and crystallization of a tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21H,23H-porphyrin, C68H54N84+·4CF3O3S·4H2O, 1·OTf, are reported. The asymmetric unit contains half a porphyrin mol­ecule, two tri­fluoro­methane­sulfonate anions and two water mol­ecules of crystallization. The macrocycle of tetra­pyrrole moieties is planar and unexpectedly it has coordinated CaII ions in occupational disorder. This CaII ion has only 10% occupancy (C72H61.80Ca0.10F12N8O16S4).

Accepted 8 May 2024

Synthesis, crystal structure and properties of poly[di-μ3-chlorido-di-μ2-chlorido-bis­[4-methyl-N-(pyridin-2-yl­methyl­idene)aniline]dicadium(II)]

The bidentate N,N′-chelating Schiff base ligand L and cadmium(II) chloride create a self-assembled polymeric chain structure [Cd2Cl4(L)]n comprising a defect cubane-like motif.

Accepted 7 May 2024

Crystal structure of 4,4′-(disulfanedi­yl)dipyridinium chloride triiodide

4,4′-Disulfanediyldipyridinium chloride triiodide (1) was synthesized. The structural characterization of 1 by SC-XRD analysis was supported by elemental analysis, FT–IR, and FT–Raman spectroscopic measurements.

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

Accepted 19 May 2024

Cryo-EM structure and functional analysis of chromatin remodeler RSF

1.RSF1 changes SNF2h's chromatin remodeling mode,and RSF doesn't have nucleosome recentering capacity and `critical distance' exists during RSF working in vitro, and the distance is about 24bp. 2.RSF loosen parts of nucleosome DNA and experience conformation change with 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

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 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 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 1 May 2024

A study on 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 26 April 2024

Effects of polyvinyl­pyrrolidone on the crystallization of amorphous griseofulvin: fracture and molecular mobility

A statistical study revealed that the direct connection between fracture and nucleation of griseofulvin was weakened in the presence of PVP K90. crystal growth kinetics and molecular dynamics were both reduced in the presence of PVP K90

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

Accepted 22 April 2024

The master key: structural science in unlocking functional materials advancements

Structural sciences serve as a bridge between the fundamental understanding of materials and their applications, by elucidating the atomic and molecular intricacies that define the performance of functional materials. Spanning diverse fields, from energy storage to catalysis, this article emphasizes the evolving experimental techniques that have revolutionized our knowledge of structures and dynamic processes, positioning structural science as the essential guide to the future development of functional materials.

Accepted 17 April 2024

Subperiodic groups, line groups and their applications

Since they do not belong to the class of subperiodic groups, line groups thus far have been beyond the scope of symmetries traditionally studied in crystallography, although they describe the symmetry of numerous one-dimensional crystals. Therefore, together with an overview of frieze, rod and layer groups, a brief introduction to line groups is presented, to aid the crystallographic community in grasping these symmetries and discovering pertinent literature.

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. We show that the performance of the method is 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 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

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.

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 21 April 2024

X-ray phase-contrast tomography of cells manipulated with an optical stretcher

Biological cells in suspension are manipulated using an optical stretcher and imaged using X-ray phase-contrast tomography.

Accepted 20 April 2024

Investigation of fast and efficient lossless compression algorithms for macromolecular crystallography experiments

Many macromolecular crystallography beamlines are now fitted with DECTRIS Eiger detectors, which are all delivered with optimized compression algorithms by default; they perform well with current framing rates and typical diffraction data. However, better lossless compression algorithms have been developed and are now available to the research community.

Accepted 19 April 2024

Self-calibration strategies for reducing systematic slope measurement errors of autocollimators in deflectometric profilometry

The beam shaping optics of synchrotrons and X-ray free-electron lasers are routinely measured using deflectometric profilometers, which use autocollimators to evaluate the surface slope from the displacement of a reticle image on a detector. Here, novel strategies to reduce the systematic measurement errors by using a set of overlapping images of the reticle obtained at different positions on the detector, which can reduce the systematic errors by up to a factor of four to five without recourse to external measurements, are discussed.

Accepted 19 April 2024

Asymmetric electrostatic dodecapole: compact bandpass filter with low aberrations for momentum microscopy

A compact bandpass prefilter eliminates electrons with energies above or below the desired range and can correct image aberrations up to 3rd order before the beam enters a time-of-flight analyzer. We demonstrated the imaging performance of the filter for two key applications of the high-energy momentum microscope: full-field core-level photoelectron diffraction and mapping of bulk valence bands.

more ...IUCrJ
Accepted 16 May 2024

Structural insight into piezo-solvatochromism of Reichardt's dye

We have employed 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 dye's optical properties in various solvents studied by X-ray diffraction and UV-vis spectroscopy, reveal 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

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.

Accepted 10 May 2024


The crystal structure of the title complex features O—H⋯O hydrogen bonds, which form [R_{2}^{2}](8), [R_{4}^{4}](16), [R_{4}^{4}](20) and [R_{4}^{4}](22) ring motifs.

Accepted 9 May 2024

(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)zinc(II) perchlorate

In the structure of the title complex, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion. Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam.

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