forthcoming articles

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

Accepted 22 March 2023

Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum

Corrigendum to the article by Grünewald et al. [IUCrJ (2023). 10, 189–198].

Accepted 20 March 2023

Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation

Synthesis and property evaluation of ionic cocrystals and salts of the weakly acidic nutraceutical compound hesperetin support the reliability of crystal engineering approaches based on the PhOH⋯PhO supramolecular heterosynthon and the effectiveness of cocrystallization in tackling low aqueous solubility for a weakly ionisable compound.

Accepted 12 March 2023

Hierarchical packing of racemic metallo­supramolecular cages with Ni(II)-based triple-stranded helicate building blocks

Racemic metallosupramolecular cages were fabricated from homochiral Ni(II)-based triple-stranded helicate building blocks. In hierarchical crystal packing, methyl groups of a cage can be accommodated in cone-shaped metal cluster metallocavitands of adjacent cages in the form of host–guest interactions.

Accepted 7 March 2023

Classification of perovskite structural types with dynamical octahedral tilting

Here, a new class of dynamically distorted perovskite structures is proposed. Based on a complete table of all possible structures, experimental data are re-examined and space group relationships are explained. A list of characteristic features of dynamically distorted perovskite structures is also provided.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 13 March 2023

On the combinatorics of crystal structures. II. Number of Wyckoff sequences of a given subdivision complexity

Both a generating polynomial and dynamical programming method, respectively, to calculate the number of distinct Wyckoff letter sequences of a chosen space-group symmetry (obligatory) and length (optionally) are presented, taking into account specified values for the combinatorial and coordinational degrees of freedom, thereby representing crystal structures of invariant subdivision complexity.

Accepted 2 March 2023

Crystal search – feasibility study of a real-time deep learning process for crystallization well images

Four deep learning architectures were applied and SqueezeNet scored best. It was combined with the grid programming system BOINC to realize automatic real-time scoring of crystallization well images. Scores are written to a database and displayed to facilitate image inspection for users.

Accepted 2 March 2023

Boris Gruber's contributions to mathematical crystallography

Boris Gruber's fundamental contributions to the classification of crystal lattices are reviewed.

Accepted 16 February 2023

Parallelohedra, old and new

It is shown that from a skewed, skeletal (edges and vertices), truncated octahedron, skewed skeletons can be derived of the other four convex parallelohedra found by Fedorov in 1885.

Accepted 7 February 2023

Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 2–112

Fully relativistic X-ray scattering factors for 305 chemically relevant cations, six monovalent anions (O, F, Cl, Br, I, At), the excited (valence) ns1np3 states of carbon and silicon, and five exotic cations for atoms with Z > 104 (Db5+, Sg6+, Bh7+, Hs8+ and Cn2+) have been determined in the 0 ≤ sin θ/λ ≤ 6 Å−1 range using one-electron wavefunctions evaluated via the B-spline Dirac–Hartree–Fock method of Zatsarinny & Froese Fischer [Comput. Phys. Comm. (2016), 202, 287–303]. The study also reports the analytical conventional and extended interpolating functions for the 0–2 and 2–6 Å−1 sin θ/λ intervals and includes a thorough comparison with results from the earlier investigations.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 14 March 2023

A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes

A novel approach is proposed for the description of possible reconstructive solid-state transformations, which is based on the analysis of topological properties of atomic periodic nets and relations between their subnets and supernets. This approach is applied to generate 72 new carbon allotropes from the initial experimentally proved crystalline carbon structures and found four allotropes, whose hardness is close to diamond.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 22 March 2023

Double-salt formation in crystal structures containing [Co(en)3]Cl3

The structures of the isostructural sodium, potassium, and ammonium double salts of [Co(en)3]Cl3 (en is ethane-1,2-di­amine) have been determined and, com­pared with the parent com­pound, show a modest increase in the unit-cell volume.

Accepted 20 March 2023

Structure determination of a bis­[4-(di-n-butyl­amino)­phen­yl](pyri­din-3-yl)borane tetra­mer highlighting a unique geometric conformation of the core 16-membered ring

The tetra­mer of bis­[4-(di-n-butyl­amino)­phen­yl](pyri­din-3-yl)borane was synthesized unexpectedly and crystallized. Its structure contains an unusual 16-membered ring core made up of four (pyri­din-3-yl)borane groups. The ring adopts a conformation with pseudo-S4 symmetry that is very different from the two other reported examples of this ring system.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 24 March 2023

The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case-study report. Corrigendum

Accepted 15 March 2023

Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain

The latch domain in reverse gyrases mediates the cooperation of helicase and topoisomerase domains. In T. maritima reverse gyrase this latch can be designed into a minimal β-bulge loop that has natural precedence in T. africanus reverse gyrase. The properties and functionalities of different latch domains across reverse gyrases are discussed.

Accepted 13 March 2023

Statistical analyses of the oxidized P-clusters in MoFe proteins with the bond-valence method: towards their electron transfer in nitrogenases

The bond-valence method with weighting schemes statistically concludes that the reduction of P-clusters to PN clusters by two electrons correspond to a double protonation with decoordination of the serine residues and the peptide chain of cysteine in MoFe proteins.

Accepted 13 March 2023

GEMMI and Servalcat restrain REFMAC5

The restraint-generation part of the macromolecular atomic model refinement program REFMAC5 has been delegated to GEMMI. A controller program was implemented in Servalcat to distribute tasks between GEMMI and REFMAC5.

Accepted 9 March 2023

Conformational transition of the Ixodes ricinus salivary serpin Iripin-4

The crystal structures of two important conformations of a new serpin from I. ricinus, namely the partially stressed native and cleaved conformations, were solved at 2.3 and 2.0 Å resolution, respectively. The importance of the reactive-centre loop in protease inhibition was also confirmed.

Accepted 4 March 2023

The structure of the complex between the arsenite oxidase from Pseudorhizobium banfieldiae sp. strain NT-26 and its native electron acceptor cytochrome c552

The crystal structure of the electron-transfer complex between arsenite oxidase (AioAB) from Pseudorhizobium banfieldiae sp. strain NT-26 and its native electron acceptor cytochrome c552 (cytc552) is presented. Cytc552 docks within a cleft at the interface of the AioA and AioB subunits, which allows a close association between redox cofactors.; this close association presumably facilitates fast electron transfer and underpins the ability of this organism to respire in arsenic-contaminated environments.

Accepted 2 March 2023

Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation

L-Proline trans-hydroxylase and its complexes with substrate and product reveal the structural basis of trans–cis proline hydroxylation selectivity. Structure-based sequence alignment and structural comparison suggest signatures for in-line or off-line AKG-binding modes in AKG-dependent hydroxylases and provide deeper insight into AKG-dependent hydroxylation.

Accepted 2 March 2023

Multivariate estimation of substructure amplitudes for a single-wavelength anomalous diffraction experiment

A new equation for the calculation of substructure-factor amplitudes for substructure detection from a single-wavelength anomalous diffraction experiment produces better results compared with the currently used estimates in test cases.

Accepted 27 February 2023

Buccaneer model building with neural network fragment selection

A neural network trained to identify unfavourable fragments and therefore improve protein model building in the Buccaneer software is described.

Accepted 26 February 2023

Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2

Fragment derivatives occupy diverse binding sites in two crystal forms of the RNA helicase BRR2 that coincide with predicted, conformation-dependent ligand hot spots.

more ...
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 23 March 2023

Synthesis, crystal structure and Hirshfeld surface analysis of the hybrid salt bis­(2-methyl­imidazo[1,5-a]pyridin-2-ium) tetra­chlorido­manganate(II)

The 0-D hybrid salt (C8H9N2)2[MnCl4] with a pseudo-layered arrangement of the organic and inorganic sheets is isomorphous with the Zn and Cd analogues. According to the Hirshfeld surface analysis, non-conventional C—H⋯Cl—Mn hydrogen bonding is predominant in the crystal packing.

Accepted 23 March 2023

Crystal structures of (12E)-12-(4-benzyl­idene)-7,7,16-tri­methyl-3-(4-methyl­phen­yl)-1-oxa-16-aza­tetra­cyclo­[,11.04,9]hexa­deca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromo­benzyl­idene)-73-(4-bromo­phen­yl)-,7,16-tri­methyl-10-oxa-16-aza­tetra­cyclo­[,11.04,9]hexa­deca-2(11),4(9)-dien-5-one

The title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two phenyl rings of compound (II), with an r.m.s. deviation of 0.27 Å between these compounds.

Accepted 22 March 2023

Two new cases of polymorphism in diagonally substituted rubrene derivatives

Two new cases of polymorphism in two different substituted rubrenes are reported. These are some of the first examples in rubrene derivatives of polymorphism occurring in a separate crystal class.

Accepted 22 March 2023

A mixed phosphine sulfide/selenide structure as an instructional example for how to evaluate the quality of a model

A sulfide/selenide solid-solution crystal structure is presented with an emphasis on model building and refinement. Some strategies and statistics for how to assess the accuracy of alternate models are described, including pitfalls, in the context of an instructional example that could be used as an activity in a classroom setting.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 17 March 2023

Crystal structure of engineered endolysin mtEC340M

The crystal structure of the engineered endolysin mtEC340M was determined at 2.4 Å resolution.

Accepted 10 March 2023

Monomeric crystal structure of the vaccine carrier protein CRM197 and implications for vaccine development

The first crystal structure of the widely used vaccine carrier protein CRM197 in its monomeric form reveals features underlying its dimerization and vaccine-conjugation reaction.

Accepted 7 March 2023

A partially open conformation of an androgen receptor ligand-binding domain with drug-resistance mutations

A partially open conformation of the human androgen receptor ligand-binding domain containing four drug-resistance mutations, L702H/H875Y/F877L/T878A, was observed. Of these mutations, both L702H and F877L are important for this conformation, which may affect ligand binding as well as resistance to antagonists.

Accepted 24 February 2023

Structural and enzymatic characterization of the sialidase SiaPG from Porphyromonas gingivalis

Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 20 March 2023

101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits

Identifying the impurities able to promote the selection of specific gypsum twin laws has relevant implications for the geological studies aimed at interpreting the gypsum depositional environments in ancient and modern deposits. The results of this study provide new insights into the mineralogical implications of twinned gypsum crystals and should help future research to make a better use of the twin laws observed in gypsum in ancient sedimentary successions as a pr­oxy for the chemistry of the original brine.

Accepted 8 March 2023

SpatDistCalib: a GUI Python software for spatial-distortion correction of 2D detectors using splines

In this article, Python software with a graphical user interface for spatial-distortion correction, using any regular grid as the calibration pattern, producing spline files, is presented.

Accepted 7 March 2023

Inserexs: reflection choice software for resonant elastic X-ray scattering

Inserexs is an open-source program that allows resonant elastic X-ray scattering users to choose the best conditions to determine any parameter of interest (atomic position, occupancy etc.) before an experiment is carried out.

Accepted 7 March 2023

Anisotropy factors in small-angle scattering for dilute rigid-rod suspensions

In small-angle scattering, the orientation of long thin particles often results in anisotropic two-dimensional scattering patterns, for which the anisotropy can be quantified through simple anisotropy factors. This work provides practitioners with information on the various methods for determining the anisotropy, including their limitations and recommended applications.

Accepted 6 March 2023

X-ray powder diffraction in education. Part II. Intensity of a powder pattern

The most commonly used functions for calculating or correcting step-scan and integrated intensities of a powder diffraction pattern are presented in an educational manner with the support of Mathematica scripts. The scripts can be easily used by interested readers to explore the effects of different instrumental and sample parameters.

Accepted 6 March 2023

Controlling the magnetic structure in W-type hexaferrites

Abstract Using neutron powder diffraction on W-type hexaferrites, planar magnetic ordering described in Cm'cm' was found for SrCo2Fe16O27 and SrCoZnFe16O27, while SrZn2Fe16O27 had uniaxial ordering described in P63/mm'c'. Thermomagnetic measurements above room temperature also indicated magnetic transitions for SrCo2Fe16O27 and SrCoZnFe16O27.

Accepted 5 March 2023

Local variations of the piezoelectric properties of a LiNb(1−x)TaxO3 crystal

Because of the big difference in the piezoelectric moduli between lithium niobate and lithium tantalate, variation of the piezoelectric properties in local regions of the crystal can appear. A correlation between the change in the piezoelectric properties and the composition in a mixed lithium niobate–tantalate crystal was established.

Accepted 27 February 2023

Pair distribution function analysis of nano-object assemblies

This work extends the application of atomic pair distribution function (PDF) techniques to systems of nanoparticle-based materials. The nano-DPF analysis method provides an effective route to revealing not only nanoscale but also mesoscale structural properties, such as the morphology of a nano-assembly. The approach is of relevance to research fields such as nano-object (e.g. colloids, micelles, proteins) based materials and small-angle scattering.

Accepted 25 February 2023

An inclined detector geometry for improved X-ray total scattering measurements

An inclined geometry is investigated for X-ray total scattering measurements using a digital flat-panel area detector. The inclined geometry enables acquisition of higher quality data for simultaneous Rietveld refinement and total scattering studies, yielding structural information in the short-, medium- and long-range orders from one single measurement.

Accepted 25 February 2023

Energy-dispersive X-ray stress analysis under geometric constraints: exploiting the material's inherent anisotropy

The single-crystal elastic anisotropy and the anisotropy of the near-surface (residual) stress state of polycrystalline materials with random texture are exploited in energy-dispersive X-ray stress analysis to study samples under constrained measurement conditions.

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

Accepted 22 March 2023

A new full-field XRF imaging station at Synchrotron Light Research Institute

This paper describes development of a full-field XRF imaging technique using a large synchrotron X-ray beam at Synchrotron Light Research Institute (Nakhon Ratchasima, Thailand). Various tests were conducted to determine experimental specifications and performance. The experimental results include spatial resolution, 68 µm; Zn detection limit, 0.03%wt. and Zn Kα peak-to-background ratio, 520:1. Elemental distribution images were reported for dendritic limestone, corroded bronze and dried fish, respectively.

Accepted 20 March 2023

SDU: Software for high throughput automated data collection at the Swiss Light Source

Fully automated data collection is now available at the Swiss Light Source macromolecular crystallography beamlines using the Smart Digital User (SDU) software.

Accepted 19 March 2023

MRT-Boost as the last fraction may be the most efficient irradiation schedule for increased survival times in a rat glioma model

We demonstrate in a 3 × 11 Gy radiation treatment that the MRT boost has to be delivered as the last fraction to be more efficient for brain tumor control.

Accepted 14 March 2023

A new satellite of manganese revealed by extended-range high-energy-resolution fluorescence detection

We have discovered a new physical process in manganese, present for manganese-containing materials and materials science, by applying our new technique XR-HERFD, developed from high resolution RIXS and HERFD.

Accepted 2 March 2023

A small-angle X-ray scattering study of red blood cells in continuous flow

Microfluidics enables us to measure whole mammalian cells in continuous flow by small-angle X-ray scattering.

Accepted 27 February 2023

High-energy synchrotron-radiation-based X-ray micro-tomography enables non-destructive and micro-scale palaeohistological assessment of macro-scale fossil dinosaur bones

Synchrotron-radiation-based X-ray micro-tomography at beamline BL28B2 at SPring-8 (Hyogo, Japan) enables the non-destructive assessment of palaeohistological features in dense, fossilized bones of an allosauroid dinosaur, Fukuiraptor kitadaniensis, demonstrating its effectiveness in virtual palaeohistology.

Accepted 23 February 2023

darfix – data analysis for dark-field X-ray microscopy

darfix, a Python package for dark-field X-ray microscopy, is presented as a set of tools for data processing, treatment and analysis.

Accepted 23 February 2023

SYNCmoss software package for fitting Mössbauer spectra measured with a synchrotron Mössbauer source

Accepted 22 February 2023

Catalytic reactor for operando spatially resolved structure–activity profiling using high-energy X-ray diffraction

This study introduces a catalytic profile reactor capable of simultaneously measuring spatially resolved temperature, concentration and X-ray diffraction profiles through a catalytic fixed bed under operation. The profile reactor is a versatile and accessible research tool, allowing the usage of multiple synchrotron-based characterization methods to understand and systematically optimize a wide range of catalytic systems.
Journal logoIUCrData

Accepted 11 March 2023

5-([(Z)-Meth­oxy­imino]{2-[(2-methyl­phen­oxy)meth­yl]phen­yl}meth­yl)-1,3,4-oxa­diazole-2(3H)-thione di­methyl sulfoxide monosolvate

The title compound crystallizes in the monoclinic space group P21/c with one mol­ecule in the asymmetric unit. In the crystal, [C_{1}^{1}](9) chains of C—H⋯O inter­actions are formed, propogating in the c-axis direction. The N—H hydrogen atom forms a strong hydrogen bond with the oxygen atom of a DMSO solvate mol­ecule.

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