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
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS
Accepted 13 March 2024

Hydrogen- and halogen-bonding-directed trimeric supramolecular motifs in di[?]halogenated 1,2,4-triazoles

The presence of three unique trimeric supramolecular motifs in the crystal structures of dihalogenated 1,2,4-triazole derivatives is explored.

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 11 March 2024

Synthesis, crystal structure and in-silico evaluation of aryl­sul­fon­amide Schiff bases for potential activity against colon cancer

The successful synthesis, characterization and analysis of inter­molecular inter­actions of aryl­sul­fon­amide Schiff bases have been achieved, alongside their evaluation for inhibitory effects on tankyrase poly(ADP-ribose) polymerase in the context of colon cancer, through in-silico testing.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 25 March 2024

Scaling and merging macromolecular diffuse scattering with mdx2

Mdx2 is a Python toolkit for processing diffuse scattering data from macromolecular crystals. Here, the multi-crystal scaling and merging procedures implemented in the latest version of mdx2 are described. A high-redundancy data set from cubic insulin is processed to reveal weak scattering features.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 27 March 2024

2-Cyano-2-iso­nitro­soacetamide–3,4-di­methylpyrazole (1/1): a co-crystal of two mol­ecules with agrochemical activities

In the structure of the title co-crystal, C3H3N3O2·C5H8N2, the components are linked by a set of directional O—H⋯N, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π–π stacking inter­actions of nearly parallel mol­ecules of the two components, following an alternating sequence. The primary structure-defining inter­action is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O⋯N = 2.587 (2) Å], while the significance of weaker hydrogen bonds and π–π stacking inter­actions is comparable.

Accepted 27 March 2024

Crystal structures of fourteen halochalcogenidophospho­nium tetra­halogenidoaurates(III)

The structures of fourteen halochalcogenido­phospho­nium tetra­halogenidoaurates(III) of general formula [R13-nR2nPEX][AuX4] (R1 = t-butyl; R2 = i-propyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented and compared.

Accepted 22 March 2024

Synthesis and crystal structure of tetra­methyl (E)-4,4′-(ethene-1,2-di­yl)bis­(5-nitro­benzene-1,2-di­carboxyl­ate)

In the crystal structure of the title compound the two phenyl rings are coplanar, whereas the nitro and the two methano­ate groups are rotated out of the ring plane. The mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonding into a tri-periodic network.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 8 March 2024

iQual: a new computer program for qualitative phase analysis with efficient search–match capability

iQual is an innovative computer program that utilizes the optimized Crystal_db database, derived from the Crystallography Open Database, for efficient searching and matching of experimental X-ray diffraction patterns for qualitative phase analysis, employing a two-step approach and matrix operations for enhanced efficiency.

Accepted 7 March 2024

Applications of the Clifford torus to material textures

A new 2D representation of 3D material textures based on the Clifford torus is presented.

Accepted 7 March 2024

Upgrade of crystallography beamline BL19U1 at the Shanghai Synchrotron Radiation Facility

The protein complex crystallography beamline BL19U1 is preparing for the establishment of an automated drug screening platform by upgrading both hardware and data collection control systems to optimize efficiency. The upgrade of the experimental station devices and data collection control system on the BL19U1 beamline are reported in this paper.

Accepted 5 March 2024

Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field

A 3D-printed in situ crystallization plate is presented, which can be used to probe protein microcrystals in an external electric field.

Accepted 3 March 2024

Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi2SiO5 thin films

Bi2SiO5 thin films on Nb-doped (111), (110) and (111) SrTiO3 substrates exhibit ferroelectric and energy storage characteristics influenced by various crystallinities.

Accepted 3 March 2024

Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge


Accepted 1 March 2024

Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation

The possible energies of different active adsorption sites of nanostructured Mo-doped symmetric reduced graphene (rG), Mo-decorated graphene, asymmetric reduced graphene and reduced graphene oxide (rGO) have been calculated using density functional theory. Covalent interactions between Mo and rG/rGO structures resulted in adsorption bonding, enhancing electrical conductivity and making them ideal for eliminating pollutants.

Accepted 29 February 2024

A correction procedure for secondary scattering contributions from windows in small-angle X-ray scattering and ultra small angle X-ray scattering

The high scattering power of a sample at low angles may lead to significant secondary scattering contributions in the measured SAXS/USAXS patterns. A correction procedure is presented for the removal of the excess intensity and to improve the dynamic range of the measurement.

Accepted 27 February 2024

A new experimental station for microbeam X-ray scattering at the SSRF BL10U1 beamline

This work describes the newly constructed time-resolved microbeam small-angle X-ray scattering experimental station at the BL10U1 beamline at the Shanghai Synchrotron Radiation Facility.

Accepted 25 February 2024

Laue microdiffraction on polycrystalline samples above 1500 K achieved with the QMAX-µLaue furnace

A unique X-ray Laue microdiffraction setup and alignment procedure allowing measurements of microstructure and strain field in polycrystalline specimens at temperatures as high as 1500 K has been developed at beamline BM32, ESRF, making use of a new version of the QMAX furnace.

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

Accepted 18 March 2024

Evaluation of X-ray/EUV Nanolithography Facility at AS through wavefront propagation simulations

The optical performance and suitability for EUV interference lithography of the soft X-ray beamline of the Australian Synchrotron is evaluated through comparisons of partially coherent simulation and experimental measurements.

Accepted 16 March 2024

A new experimental setup for combined fast differential scanning calorimetry and X-ray photon correlation spectroscopy


Accepted 12 March 2024

Synchrotron infrared nanospectroscopy in fourth-generation storage rings


Accepted 12 March 2024

Development of dual-beamline photoelectron momentum microscopy for valence orbital analysis

We developed the only photoelectron momentum microscopy (PMM) experimental station by simultaneously using soft X-ray and vacuum ultraviolet beamlines. The atomic orbital analysis of the valence band structure of Au(111) was performed using the normal-incidence photoemission geometry.

Accepted 10 March 2024

Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction

This study presents iterative Bragg peak removal with automatic intensity correction (IBR-AIC) for X-ray absorption spectroscopy (XAS), a new method targeting Bragg peak interference in the analysis of crystalline materials. Merging experimental techniques with sophisticated post-processing, which includes an iterative algorithm for scaling absorption coefficients and eliminating Bragg peaks, this approach demonstrates significant promise in improving the quality of XAS data for these materials.

Accepted 7 March 2024

PINK: a tender X-ray beamline for X-ray emission spectroscopy

This study showcases the PINK beamline's potential for advancing research in the field of non-resonant X-ray emission spectroscopy in the tender X-ray energy range from 2.1 to 9.5 keV.

Accepted 6 March 2024

At-wavelength metrology of an X-ray mirror using a downstream wavefront modulator

An iterative method to accurately map wavefront slope measurements from a downstream wavefront random modulator to a curved X-ray mirror surface is presented, addressing a significant challenge in at-wavelength metrology. The results show a substantial improvement over conventional approaches, enhancing the precision of at-wavelength metrology techniques for improved beamline operations.

Accepted 5 March 2024

Modelling the power threshold and optimum thermal deformation of indirectly liquid-nitro­gen cryo-cooled Si monochromators

A robust theoretical analysis of thermal management of cryo-cooled Si monochromators in hard X-ray beamlines is developed. This universal theory has been validated by extensive finite-element analysis studies, offering guidances to assess the heatload deformation quickly.

Accepted 26 February 2024

A sub-100 nm thickness flat jet for extreme ultraviolet to soft X-ray absorption spectroscopy

The commissioning of the liquid flat jet setup now available at the Elettra synchrotron and FERMI free-electron laser is reported. The setup will allow the user to perform (time resolved-)spectroscopy measurements in liquid environments in almost any open-end beamline at Elettra and FERMI

Accepted 23 February 2024

High-pressure X-ray photon correlation spectroscopy at fourth-generation synchrotron sources

The development of an experimental setup to probe the dynamics of complex systems under high pressure in the gigapascal regime is presented. Feasibility is demonstrated on metallic systems both in glassy and in supercooled liquid states.

more ...IUCrJ
Accepted 20 March 2024

Linking solid-state phenomena via energy differences in `archetype crystal structures'

Solid-state phenomena like disorder, polymorphism but also the occurrence of high-Z′ crystal structures can be linked via energy differences in `archetype crystal structures', which will permit better prediction of their occurrence.

Accepted 19 March 2024

RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures

The RCSB PDB research-focused web portal at https://www.rcsb.org/ provides important tools and resources to search, visualize and analyze experimentally determined 3D biostructures alongside computed structure models of proteins predicted using artificial intelligence/machine-learning based tools.

Accepted 18 March 2024

Crystal structure of human peptidylarginine deiminase type VI (PAD6) provides insights into its inactivity

The human peptidylarginine deiminase type VI (PAD6) is essential in oocyte and embryonic development, as a component of the supramolecular assemblies called cytoplasmic lattices. The crystal structure presented here suggests PAD6 assembles as a dimer resembling other PADs, albeit with compromised abilities to bind Ca2+ and substrates. This aligns with existing in vitro data which indicate an enzymatically inactive isoform of PAD.

Accepted 26 February 2024

Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure

An X-ray absorption spectroscopy electrochemical cell was used to collect high-quality X-ray absorption spectroscopy measurements of N-truncated Cu:amyloid-β (Cu:Aβ) samples under near-physiological conditions. The geometry of binding sites for the copper binding in Aβ4–8/12/16 and the ability of these peptides to perform redox cycles in a manner that might produce toxicity in human brains were determined.
Journal logoIUCrData
IUCrData

Accepted 25 March 2024

Bis[2,6-bis­(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis­(hexa­fluorido­phosphate) di­ethyl ether tris­olvate

The cationic complex of the title salt, [Ru(C19H13N5)2](PF6)2·3C4H10O, has the Ru atom in a slightly distorted octa­hedral environment of two tridentate benzimdazolyl-pyridine ligands and displays extensive π–π and C—H⋯π inter­actions.


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