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 19 February 2024

N-representable one-electron reduced density matrix reconstruction with frozen core electrons

An improved method of one-electron reduced density matrix reconstruction from structure factors and directional Compton profiles is tested on a urea crystal. Novel restrictions accounting for molecular symmetry and freezing of core electrons are introduced.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 23 February 2024

Growth, crystal structure and IR luminescence of KSrY1–xErx(BO3)2

A series of novel KSrY1–xErx(BO3)2 (x = 0–1) phosphors, emitting near-infrared radiation, was synthesized by solid-state methods. A strong emission of Er3+ electron transition 4I13/24I15/2 was detected within the 1529–1549 nm range.

Accepted 18 February 2024

Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials

The crystal structure in space group R3c in a high-temperature polymorph of SrZr4P6O24 and CaZr4P6O24 was solved with Fourier difference mapping. The thermal expansion tensors for several NaZr2P3O12-type materials were measured from 25 to 1500°C and crystallographic thermal expansion mechanisms investigated.

Accepted 17 February 2024

Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure

The structure of [Rb(18-crown-6)][SbCl6] is studied under high pressure. This sample serves as a compression model, demonstrating the influence of both attractive London dispersion forces and repulsive forces in the crystal affecting its behavior under extreme pressure.

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 15 March 2024

Three polymorphs of a new N,N′-di­propyl­ated isoindigo derivative

A dipropyl-substituted isoindigo derivative has three polymorphs with different mol­ecular conformations and arrangements.

Accepted 11 March 2024

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


Accepted 8 March 2024

Crystal structure, inter­molecular inter­actions, charge density distribution and ADME properties of the acridinium 4-nitro­benzoate and 2-amino-3-methyl­pyridinium 4-nitro­benzoate salts: a combined experimental and theoretical study

Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 10 March 2024

Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase

The crystal structures of europium(III)- and gadolinium(III)-bound phosphotriesterase are presented along with esterase activity data for the lanthanide-bound enzymes.

Accepted 26 February 2024

Tomo Live: an on-the-fly reconstruction pipeline to judge data quality for cryo-electron tomography workflows

To simplify the cryo-electron tomography workflow and make this technique more accessible to all researchers, the Tomo Live software has been developed, which performs on-the-fly reconstruction of tilt series, enabling real-time data-quality monitoring, curation and export.

Accepted 16 February 2024

EMinsight: a tool to capture cryoEM microscope configuration and experimental outcomes for analysis and deposition

EMinsight is a Python-based tool for systematically mining metadata from single-particle analysis cryoEM experiments. The capture and analysis of metadata facilitates the assessment of instrument performance, provides concise reporting of experiment performance and sample quality by analysing preprocessing results, and gathers metadata for deposition. It is envisaged that this approach will benefit the microscope operator, facility managers, database developers and users.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 15 March 2024

Lithium and sodium 3-(3,4-di­hydroxy­phen­yl)propenoate hydrate

The Li cation in the crystal structure of the lithium salt LiC9H7O4·H2O shows a coordination number of four whereas the Na cation in the crystal structure of the sodium salt NaC9H7O4·H2O shows a coordination number of seven.

Accepted 15 March 2024

Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl­phen­yl)-1,3,4,6-tetra­hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo­nitrile

In the crystal, mol­ecules are linked by N—H⋯N and C–H⋯N hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions form layers parallel to the (100) plane. Thus, crystal-structure cohesion is ensured.

Accepted 14 March 2024

Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, inter­action energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)eth­yl]-5,5-di­phenyl­imidazolidine-2,4-dione

In the title mol­ecule, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the usual chair conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form helical chains of mol­ecules extending parallel to the c axis that are connected by C—H⋯π(ring) inter­actions into a tri-periodic network.

Accepted 9 March 2024

Crystal structure and Hirshfeld surface analysis of 4,4′-di­meth­oxy­biphenyl-3,3′,5,5′-tetra­carb­oxy­lic acid dihydrate

The crystal structure is essentially stabilized by O—H⋯O bonds. Here, the carboxyl groups of neighbouring host mol­ecules are connected by cyclic [R_{2}^{2}](8) synthons, leading to the formation of a three-dimensional network. The water mol­ecules in turn form helical supra­molecular strands running in the c-axis direction (chain-like water clusters). The second H atom of each water mol­ecule provides a link to a meth­oxy O atom of the host mol­ecule.

Accepted 8 March 2024

Crystal structure and Hirshfeld surface analysis of 8-benzyl-1-[(4-methyl­phen­yl)sulfon­yl]-2,7,8,9-tetra­hydro-1H-3,6:10,13-diep­oxy-1,8-benzodi­aza­cyclo­penta­decine ethanol hemisolvate

In the crystal, mol­ecules are connected by C—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions also strengthen the mol­ecular packing.

Accepted 27 February 2024

Crystal structure of (S)-5-(3-acetyl-5-chloro-2-eth­oxy-6-fluoro­phenyl)-2-oxazolidinone

The structure of (S)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone has been determined to establish its absolute configuration in efforts to synthesize an anti­cancer drug candidate, parsaclisib.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 18 March 2024

Cryo-EM sample preparation for high-resolution structure studies

Practical advice for preparing samples for use in high-resolution structure determination using cryo-electron microscopy are given.
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 3 March 2024

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


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 that do not have a perovskite structure exhibit ferroelectric properties influenced by crystallinity due to the layered structure in which the Bi2O2 layer is formed. Bi2SiO5 thin films exhibited ferroelectric and energy storage characteristics influenced by various crystallinities on Nb-doped (111), (110) and (111) SrTiO3 substrates.

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 Mo-doped symmetric reduced graphene (rG), Mo-decorated graphene, asymmetric reduced graphene and reduced graphene oxide (rGO) nanostructured 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 27 February 2024

iRing: a program for two-dimensional powder diffraction image integration with automatic calibration

iRing is a processing program that utilizes the Hough transform to automate peak finding and calibration, greatly improving the speed and ease of calibrating two-dimensional diffraction images collected by image detectors.

Accepted 25 February 2024

Laue microdiffraction on polycrystalline samples above 1500 K thanks to 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.

Accepted 22 February 2024

Measurements of the geometrical characteristics and refractive index of specimens made with X-ray interferometers

Using an X-ray Laue–Laue–Laue interferometer, the radius and the refractive index of specimens having plano-concave form are determined.

Accepted 21 February 2024

SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures

Scattering Equation Builder (SEB) is a C++ library for symbolically deriving form factors for composite structures built by linking sub-units to each other.

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

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 3 March 2024

Improving sensitivity of XANES structural fit to the bridged metal–metal coordination

Machine-learning methodology improves the sensitivity of XANES spectra to metal–metal bond distances in a bridged configuration.

Accepted 27 February 2024

Scattered high-energy synchrotron radiation at the KARA visible-light diagnostic beamline

High-energy scattered synchrotron radiation at the visible-light diagnostics beamline at KARA (Karlsruhe Research Accelerator) and consequences for the future design of beamlines and radiation shielding as accelerators, beamlines and methods/techniques develop are presented.

Accepted 26 February 2024

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

In this article we report the commissioning of the liquid-flat-jet setup that is available from now on at the Elettra synchrotron and FERMI free electron laser. The setup will allow to perform (time resolved-) spectroscopy measurements in liquid environment in virtually 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 GPa regime is presented. Feasibility is demonstrated on metallic systems both in glassy and super-cooled liquid states.

Accepted 13 February 2024

Increased spatial coherence length from an asymmetric crystal reflection at grazing exit

A multiple crystal diffraction arrangement with a final asymmetric crystal diffracting at grazing exit was found to yield a 76% longer spatial coherence length compared with that for a beam directly exiting a double-crystal monochromator.

Accepted 10 February 2024

VerSoX B07-B: a high-throughput XPS and ambient pressure NEXAFS beamline at Diamond Light Source

This manuscript describes a new beamline for soft X-ray spectroscopy – VerSoX B07-B – at Diamond Light Source, UK. The beamline is designed to accommodate a wide range of sample environments and measurement conditions ranging from ultrahigh vacuum to in situ liquid studies.


Accepted 7 February 2024

Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

End-to-end simulation of time-dependent partially coherent X-ray scattering experiments is demonstrated with SRW code. A coherent-mode decomposition and GPU acceleration recently implemented in the code make such simulations feasible and efficient for a typical XPCS experiment at a storage ring light source. This enables more detailed tests and optimization of experimental configurations and data processing prior to beam time as well as understanding experimental data.

Accepted 5 February 2024

Development of the multiplex imaging chamber at PAL-XFEL

A new instrument that can collect small-/wide-angle X-ray diffraction and X-ray emission spectra simultaneously to probe the physical and chemical structures of specimens is introduced.

more ...IUCrJ
Accepted 28 February 2024

The ABC toxin complex from Yersinia entomophaga can package three different cytotoxic components expressed from distinct genetic loci in an unfolded state: the structures of both shell and cargo

A cytotoxin encoded by an `orphan' genetic locus in the insect pathogen Yersinia entomophaga is shown to be a functional part of an ABC toxin complex, and the structures of both the RHS-repeat-containing `shell' and the free toxin alone are determined by X-ray crystallography. The structure of the toxin indicates that it most likely functions by directly modifying actin in the target cell.

Accepted 26 February 2024

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

X-ray absorption spectroscopy-electrochemical cell was used to collect high-quality X-ray absorption spectroscopy measurements of N-truncated Cu:amyloid-β samples under near-physiological conditions. The geometry of binding sites for the copper binding in Aβ(4–8/12/16) and the ability of these peptides to perform redox cycles in a manner that might produce toxicity in human brains were determined.

Accepted 22 February 2024

Dynamical refinement with multipolar electron scattering factors

Transferable aspherical atom model dynamical refinement on precession electron diffraction data for 1-methyl­uracil crystals offers superior performance compared with the independent atom model and reveals that the quality of 3D electron diffraction data and dynamical refinement is already sufficient to detect minute variations of the electrostatic potential caused by bonding and intermolecular interactions.
Journal logoIUCrData
IUCrData

Accepted 14 March 2024

Poly[(μ-2,3-di­ethyl-7,8-di­methyl­quinoxaline-κ2N:N)(2,3-di­ethyl-7,8-di­methyl­quinoxaline-κN)-μ-nitrato-κ2O:O′-nitrato-κ2O,O′-disilver(I)]

The structure of the title compound, [Ag2(NO3)2(C14H18N2)2]n, contains subtle differences in ligand, metal, and counter-anion coordination. One quinoxaline ligand uses one of its quinoxaline N atoms to bond to one silver cation. That silver cation is bound to a second quinoxaline which, in turn, is bound to a second silver atom, thereby using both of its quinoxaline N atoms. A nitrate group bonds with one of its O atoms to the first silver and uses the same oxygen to bond to a silver atom (related by symmetry to the second), thereby forming an extended network. The second nitrate group on the other silver bonds via two nitrate O atoms; one silver cation therefore has a coordination number of three whereas the second has a coordination number of four.

Accepted 12 March 2024

trans-Di­bromido­tetra­kis­(5-methyl-1H-pyrazole-κN2)manganese(II)

The title compound was synthesized using Mn(CO)5Br. The manganese atom is situated on a crystallographic inversion center. The supra­molecular architecture is characterized by several inter­molecular C—H⋯N, N—H⋯Br and C—H⋯π inter­actions.

Accepted 12 March 2024

4-Fluoro­benzyl (Z)-2-(2-oxoindolin-3-yl­idene)hydrazine-1-carbodi­thio­ate

The crystal structure of a new fluorinated di­thio­carbazate imine containing the isatin moiety, 4-fluoro­benzyl (Z)-2-(2-oxoindolin-3-yl­idene)hydrazine-1-carbodi­thio­ate, is described.

Accepted 11 March 2024

2-Ferrocenyl-2-[(2-ferrocenylethen­yl)(morpholin-4-yl)meth­yl]-1,3-di­thiol­ane

The structure of 2-ferrocenyl-2-[(2-ferrocenylethen­yl)(morpholin-4-yl)meth­yl]-1,3-di­thiol­ane, is described. In the crystal, cyclo­penta­dienyl-C—H⋯O(morpholin­yl) inter­actions feature within helical chains parallel to the c-axis direction. The chains are connected by methyl­ene- and cyclo­penta­dienyl-C—H⋯O(cyclo­penta­dien­yl) inter­actions.

Accepted 8 March 2024

{N-[1-(2-Oxidophen­yl)ethyl­idene]-DL-alaninato}(pentane-1,5-di­yl)silicon(IV)

The coordination geometry of the penta­coordinated SiIV atom in the title complex is a distorted trigonal bipyramid.

Accepted 7 March 2024

Methyl N-{(1R)-2-[(meth­oxy­carbon­yl)­oxy]-1-phenyleth­yl}carbamate

The chiral title compound forms supra­molecular chains, through N—H⋯O hydrogen bonds between the amide and carboxyl­ate groups.


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