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 18 September 2023

An efficient system matrix factorization method for scanning diffraction based strain tensor tomography

Matrix analysis is used to provide a computationally efficient mathematical framework for diffraction-based strain tomography.

Accepted 5 September 2023

A novel algorithm for calculation of Fourier and asymmetric units

A novel method for calculation of asymmetric units has been discovered. This development can simplify many crystallographic programs and speed up fast Fourier transform calculations.

Accepted 31 August 2023

TERSE/PROLIX (TRPX) – a new algorithm for fast and lossless compression and decompression of diffraction and cryo-EM data

This article presents a fast and lossless algorithm for compressing diffraction data, achieving up to 85% reduction in file size while processing up to 2000 512 × 512 frames s−1. This breakthrough in compression technology is a significant step towards more efficient analysis and storage of large diffraction data sets.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 18 September 2023

Incommensurate magnetic structure of CrAs at low temperatures and high pressures

The incommensurate magnetic structure of chromium arsenide CrAs below the anti-isostructural phase transition is studied with neutron powder and single-crystal diffraction at high pressures and low temperatures.

Accepted 8 September 2023

Qu­antifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloro­anilic acid co-crystal using experimental and theoretical electron densities

The structural differences between the ferroelectric and paraelectric phases of the phenazine–chloro­anilic co-crystal are quantitively established by interaction energies and the topological properties of the electron density. The electron-density analysis distinguishes two inequivalent O—H⋯N hydrogen bonds of the ferroelectric phase and these are classified as strong and resonating hydrogen bonds in the crystal structure.

Accepted 7 September 2023

Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by di­carboxyl­ate and auxiliary 1,4-bis­(4-pyridyl)­piperazine ligands: luminescent, Hirshfeld surface and magnetic property analysis

Four new 1D, 2D and 3D coordination polymers using Cd2+/Zn2+/Cu2+ metal salts with di­carb­oxy­lic ligands have been synthesized via a hydro­thermal method. They are potentially magnetic or fluorescent materials.

Accepted 6 September 2023

Hydrogen bonding patterns and C—H⋯π inter­actions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction data

Extensive hydrogen bonding and C—H⋯π interactions dominate the packing of molecules in the antiparkinsonian drug (R)-rasagiline mesylate. The structure was determined from laboratory and synchrotron powder diffraction data and validated by DFT-D calculations. Hirshfeld surface analysis provided additional insights into the importance of different intermolecular interactions. Usually 1-2 sentences, not 3

Accepted 4 September 2023

Meta-generalized gradient approximation time-dependent density functional theory study of electron trapping in Hf- and Zr-doped lutetium oxide: influencing the oxygen vacancy

Lu2O3 doped with Zr/Hf and an oxygen vacancy or Frenkel pair (FP) has been analyzed using advanced density functional theory calculations. The dopant accompanied by an FP with one electron trapped at the vacancy is the most likely electron trap.

Accepted 4 September 2023

3D electron diffraction analysis of a novel, mechanochemically synthesized supramolecular organic framework based on tetra­kis-4-(4-pyridyl)phenyl­methane

A new supramolecular organic framework (SOF) based on the tetrahedral rigid molecule tetra­kis-4-(4-pyridyl)­phenyl­methane has been mechanochemically synthesized. The crystal structure of the SOF containing benzyl alcohol has been determined with a 3D electron diffraction analysis using a novel electron diffractometer.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 20 September 2023

Supra­molecular inter­actions in some organic hydrated 2,4,6-tri­amino­pyrimi­din­ium carboxyl­ate and sulfate salts

Accepted 13 September 2023

Synthesis, structures and properties of two donor–acceptor acridone-based com­pounds

Two acridone-based com­pounds, synthesized by a two-step route, adopt different mol­ecular orientations and packing styles, and the torsional vibration of the di­cyano­methyl­enated acridone (DCNAD) skeleton is suppressed by C≡N⋯π inter­actions, which makes the crystals exhibit fluorescence.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 14 September 2023

Structural analysis of wild-type and Val120Thr mutant Candida boidinii formate de­hydrogenase by X-ray crystallography

This study presents the atomic X-ray crystal structures of wild-type Candida boidinii NAD+-dependent formate dehydrogenase (CbFDH) and its Val120Thr mutant, revealing new hydrogen bonds and increased stability in the active site of the mutant. These findings offer valuable insights for protein engineering, potentially improving the efficiency and electron transfer of CbFDH for applications in biofuel production and industrial chemical synthesis from carbon dioxide.

Accepted 3 September 2023

The impact of molecular variants, crystallization conditions and the space group on ligand–protein complexes: a case study on bacterial phosphotriesterase

This study provides valuable insights into the challenges and considerations involved in use of X-ray crystallography to study the 3D structures of ligand–protein complexes and highlights the importance of careful experimental design and rigorous data analysis in ensuring the validity of the structures obtained. A bacterial phosphotriesterase served as an experimental paradigm and novel insights were yielded into the role of the bimetal center of the enzyme in stabilizing the transition state for hydrolysis of substrates.

Accepted 27 August 2023

Domain structure and cross-linking in a giant adhesin from the Mobiluncus mulieris bacterium

An adhesin from M. mulieris, a bacterium associated with persistence in bacterial vaginosis, contains 51 repeat Ig-like domains. Each domain displays cross-linking including intramolecular ester, isopeptide, disulfide and thioester bonds. This giant 7651-residue protein, by far the largest in the bacterial proteome, is retained presumably because of its critical pathogenic role.

Accepted 17 August 2023

Increasing the bulk of the 1TEL–target linker and retaining the 10×His tag in a 1TEL–CMG2-vWa construct improves crystal order and diffraction limits

Using a 1TEL–CMG2-vWa construct, evidence is provided to support limiting the flexibility of linkers between TELSAM and proteins of interest and considering retaining polyhistidine purification tags in TELSAM-fusion constructs. The phenomenon of TELSAM-polymer flipping is also identified and a correction strategy is developed.

Accepted 7 August 2023

Elucidating polymorphs of crystal structures by intensity-based hierarchical clustering analysis of multiple diffraction data sets

Single-step intensity-based hierarchical clustering is demonstrated to allow the detection of structural polymorphs in diffraction data sets obtained from multiple crystals. By splitting data sets collected using a continuous helical scheme into several chunks, both inter-crystal and intra-crystal polymorphs can successfully be analyzed.

Accepted 7 August 2023

A user-friendly plug-and-play cyclic olefin copolymer-based microfluidic chip for room-temperature, fixed-target serial crystallography

An improved design of an all-polymer microfluidic `chip' for fixed-target serial crystallography is presented that can easily be fabricated in-house, is inexpensive and is highly modifiable to meet broad user needs for room-temperature serial crystallography at both synchrotron and XFEL light sources.

Accepted 31 July 2023

Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum

Crystallographic structures of the (S)-enantioselective haloalkane dehalogenase DmmarA from the waterborne pathogenic microbe M. marinum were determined at 1.6 and 1.85 Å resolution. The structures reveal a previously unobserved mode of homodimerization, which is predominantly mediated through unusual L5-to-L5 loop interactions.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 22 September 2023

Co-crystal sustained by π-type halogen-bond inter­actions between 1,4-di­iodo­perchloro­benzene and naphthalene

The formation of a co-crystal sustained by π-type halogen bonds involving 1,4-di­iodo­perchloro­benzene and naphthalene is reported.

Accepted 19 September 2023

Synthesis, crystal structure and reactivity of bis­(μ-2-methyl­pyridine N-oxide-κ2O:O)bis­[di­bromido­(2-methyl­pyridine N-oxide-κO)cobalt(II)] butanol monosolvate

The crystal structure of the title compound consists of dinuclear complexes, in which the CoII cations are fivefold coordinated and linked by centrosymmetric pairs of μ-1,1(O,O)-bridging 2-methyl­pyridine N-oxide coligands.

Accepted 19 September 2023

Crystal structure and Hirshfeld surface analysis of cyclo-tetra­bromido-1κ2Br,3κ2Br-tetra­kis­(μ2-2-{[(pyridin-2-yl)meth­yl]amino}­ethane-1-thiol­ato-κ3N,S:S)tetra­mercury(II)

A macrometallacyclic mercury(II) complex [((HgL2)(HgBr2))2], where HL = 2-{[(pyridin-2-yl)meth­yl]amino}­ethane-1-thiol, was synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld analysis.

Accepted 18 September 2023

Racemic cis-bis­[bis­(pyrimidin-2-yl)amine-κN]bis­(dicyanamido-κN1)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

The solvothermal synthesis, crystal structure and Hirshfeld surface analysis of a new iron(II) complex containing dicyanamido and di(pyrimidin-2-yl)amine ligands are reported

Accepted 8 September 2023

Growth and characterization of a new inorganic metal–halide crystal structure, InPb2Cl5

A new solid-state inorganic compound, InPb2Cl5, was synthesized by melting InCl and PbCl2 in a vacuum-sealed quartz ampoule. Bulk InPb2Cl5 was separated from PbCl2 and characterized by single-crystal X-ray diffraction.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 12 September 2023

Making your raw data available to the macromolecular crystallography community

Guidance is provided on depositing raw diffraction data to support the results described in a macromolecular crystallography paper.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 20 September 2023

FlɛX: a computer vision program to evaluate strain in flexible crystals

Accepted 18 September 2023

Twinning and homoepitaxy cooperating to the already rich growth morphology of CaCO3 polymorphs. I. Aragonite

In this work, the twinning and homo-epitaxy which operate in aragonite were investigated by experimental and theoretical studies.

Accepted 11 September 2023

Desmearing small-angle scattering data by central moment expansions

In this exposition, a strategy grounded on the central-moment-expansion approach is proposed for addressing the resolution discrepancy inherent in cross-sectional measurements obtained via small-angle scattering experiments.

Accepted 11 September 2023

Upgraded LauePt4 for rapid recognition and fitting of Laue patterns from crystals with unknown orientations

An upgrade is presented to the popular LauePt program for indexing and simulating X-ray Laue patterns. The upgraded program allows for recognizing and fitting Laue patterns of any crystal type recorded under any diffraction geometry.

Accepted 6 September 2023

Simultaneous SANS/FTIR measurement system incorporating the ATR sampling method

A simultaneous small-angle neutron scattering (SANS) and infrared absorption measurement system using the attenuated total reflection (ATF) sampling method for Fourier transform infrared (FTIR) spectroscopy has been developed to handle samples with large infrared absorption. This system allows each measurement to be performed under appropriate conditions.

Accepted 5 September 2023

Bragg coherent modulation imaging for highly strained nanocrystals: a numerical study

The proposed method facilitates current Bragg coherent diffraction imaging by employing wavefront modulation. Extensive numerical simulations prove that the technique works well for general samples, and the iterative algorithm exhibits fast convergence and high robustness.

Accepted 29 August 2023

Time-of-flight spin-echo small-angle neutron scattering applied to biological cell nuclei

The applicability of time-of-flight spin-echo small-angle neutron scattering to the study of the inner fractal structure of the nuclei of biological cells is demonstrated. The method is used to show the logarithmic fractal structure of the large-scale organization of chromatin in rat lymphocyte nuclei.

Accepted 29 August 2023

Tuning of the tetrahedral-to-octahedral-layers ratio in clay minerals to enhance radiation-shielding properties: a case study of muscovite clay mineral

This paper highlights the importance of optimizing the tetrahedral-to-octahedral-layers ratio in clay minerals for radiation-shielding applications.
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 20 September 2023

Multiplexed emitting system for an Energy Recovery Linac based coherent light source

Accepted 14 September 2023

Sparse-view synchrotron X-ray tomographic reconstruction with learning-based sinogram synthesis

Accepted 6 September 2023

Spectral-brightness optimization of X-ray free-electron laser by machine-learning-based tuning

Spectral-brightness optimization was performed by using a machine-learning-based beam optimizer and a new high-resolution in-line spectrometer.

Accepted 30 August 2023

Passive doubly curved structures for determining clamping forces applied to X-ray optic assemblies

A novel approach to in-process monitoring of clamping forces applied to indirectly cooled X-ray optics through use of an additively manufactured passive structure, based on a doubly curved hyperbolic paraboloid, is detailed. The results presented reveal accurate and repeatable displacement at the tip of the structure under preload, both pre- and post-cryogenic quenching, amplifying the adjustment reaction at the bolt by a factor of approximately 2.5.

Accepted 29 August 2023

At-wavelength characterization of X-ray wavefronts in Bragg diffraction from crystals

A quantitative methodology utilizing at-wavelength wavefront sensing is developed for characterizing X-ray wavefronts in Bragg diffraction from high-quality crystal optics for next-generation synchrotron radiation sources and X-ray free-electron lasers.

Accepted 28 August 2023

Monocrystalline diamond detector for online monitoring during synchrotron microbeam radiotherapy

The development of a striped diamond portal detector for online monitoring during synchrotron microbeam radiation therapy is described. Its feasibility, ongoing dosimetric measurements in clinical trials and a prototype for a larger detector currently in progress are also described.

Accepted 26 August 2023

Closing the loop: autonomous experiments enabled by machine-learning-based online data analysis in synchrotron beamline environments

A machine-learning-based closed-loop solution for reflectometry analysis in synchrotron beamline operation utilizing online data analysis is presented. This work focuses on the perspective of visiting facility users and strategies to provide an elementary data analysis in real time during the experiment without introducing the additional software dependencies in the beamline control software environment.

Accepted 10 July 2023

Improved precision in As speciation analysis with HERFD-XANES at the As K-edge: the case of As speciation in mine waste. Corrigendum

Accepted 18 September 2023

Single-crystal quality data from polycrystalline samples: finding the needle in the haystack

Advances in X-ray hardware and software have revolutionized crystallography: now crystal structures can be routinely solved first, with publication-quality datasets collected second. This same approach now allows multi-grain crystallography to be completed in the laboratory with Cu Kα X-rays.

Accepted 14 September 2023

Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids

The crystal structure landscape of (Z)-1,2-bis­[2-methyl-5-(pyridin-4-yl)thio­phen-3-yl]-1,2-di­phenyl­ethene (DTE) was determined using a combination of computational and experimental molecular geometries. A novel DD analysis was developed which provides a rapid, effective and intuitive means of visualizing the crystal landscape and assessing the conformer type present in and photoactivity of the resulting crystalline solids.

Accepted 11 September 2023

Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering

Bonding orbital dynamics in ultrafast melting have been directly observed using femtosecond time-resolved resonant X-ray scattering at the Pohang Accelerator Laboratory X-ray Free-Electron Laser, and smoking-gun evidence on direct linkage between bonding orbitals and lattice stability unifying thermal-to-nonthermal reactions to explicate photo-induced phase transitions is provided here.
Journal logoIUCrData

Accepted 21 September 2023


A divalent copper tri-periodic coordination polymer with no co-crystallized species and underlying pcu topology, {[Cu2(glu)2(3-dpu)]n, was prepared and structurally characterized by single-crystal X-ray diffraction.

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