forthcoming articles

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

Accepted 12 October 2021

Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)

The synthesis of regioisomers of calix[6]crown-6 under a metal carbonate template was highly metal cation-dependent and the 1,2-bridged isomer (H4L1,2) catches Cs+ very efficiently in its deep and good fit pocket similar to a baseball glove.

Accepted 6 October 2021

Time scale of glycation in collagen of bovine pericardium-derived bio-tissues

Many pathological side-effects of diabetes and aging are directly linked to non-enzymatic glycation of collagen as an abundant, multi-purpose tissue in human beings. We describe a model that quantifies glycation and its structural effects as a function of sugar level (glucose and ribose) and time, based on SAXS and WAXS data.

Accepted 15 September 2021

Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids

- A series of halogenated compounds with motion-capable moieties were designed and synthesized, and they exhibit different π stacking arrangements. The thermal expansion behaviors are influenced by crystal packing, halogen-bond strength, and pedal motion ability.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 30 September 2021

On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Data reduction and processing as related to single-crystal diffuse scattering and 3D-ΔPDF experiments are explored.

Accepted 2 September 2021

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement

This paper reports an investigation of the approximation, as used in non-spherical refinement, that the derivatives of the form factors are zero.

Accepted 23 August 2021

Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering

A tabulation is presented of parameterized magnetic fields computed from atomic density functional theory calculations that allows for the efficient computation of approximate magnetic vector fields in materials using only structural and magnetic moment size and direction information. Multislice calculations of the change in the intensity of diffraction patterns due to magnetism for body-centred cubic Fe and FePt show that this approach is able to describe the effects of magnetism in these kinds of systems to a good degree of accuracy.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 3 October 2021

Deformation of polyiodides in Cs2I8 crystals at high pressure

Iodine triiodide contacts in zigzag octaiodide units in Cs2I8 undergo substantial compression, down to intramolecular distances typical for covalently bonded polyiodides. The polyiodide net twists out of its initial shape, allowing for even more expanded connectivity between caesium cations and negatively charged iodine layers.

Accepted 28 September 2021

A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function

The crystal structure of a previously unknown small, heterocyclic alkanolamine was determined by X-ray powder diffraction. Total scattering analysis of small organic molecules is shown to be useful to help disambiguate spectroscopic and elemental analysis.

Accepted 26 September 2021

The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics, and ion-migration paths in the eudialyte-related structures: a qu­antitative analysis

Topological analysis of the heteropolyhedral MT-framework (where M and T are octahedral and tetrahedral cations, respectively) in the eudialyte-type structure and its derivatives was performed based on a natural tiling analysis of the 3D cation nets using the ToposPro software using both the standard representation and 0-1-2-free representation.

Accepted 21 September 2021

Structural studies of N-(meth­oxy­salicyl­idene)-fluoroaniline, N-(meth­oxy­salicyl­idene)-chloro­aniline and N-(meth­oxy­salicyl­idene)-bromo­aniline derivatives

Structural studies of 27 N-(meth­oxy­salicyl­idene)-haloaniline (halo = F, Cl or Br) compounds are reported. New polymorphs were identified for two of the compounds and a phase transition was also identified for another. The link between their structures and visual observations of their thermochromic behaviour are made.

Accepted 20 September 2021

Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone–an anti-thalassemia drug

In the present work 11 cocrystals along with a fourth polymorph of deferiprone are reported. The homo- and hetero-synthons preference are discussed amongst the cocrystal systems.

Accepted 19 September 2021

Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)

Meyerhofferite is known to undergo a pressure-mediated phase transition between 3.0 and 3.5 GPa. In this study, the crystal structure of the high-pressure polymorph of meyerhofferite and its pressure-induced deformation mechanisms are revealed, providing information aimed at improving knowledge of the high-pressure phase transitions in this class of hydrated borates.

Accepted 17 September 2021

On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

The transfer of multipole parameters from the model refined against theoretical structure factors into the experimental one was found to be helpful to separate static electron density from the contaminant smearing effects emerging due to insufficiently accounted thermal atomic motion. The block refinement of Gram–Charlier coefficients, which followed the aforementioned transfer, and the other parameters at the fixed deformation valence expansion/contraction coefficients led to the significantly improved modelled static electron density that turned out closer to the theoretical one.

Accepted 15 September 2021

Can the results of quantum refinement be improved with a continuum–solvation model?

Accepted 8 September 2021

Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments

Intermolecular interactions of the new drug candidate sila-ibuprofen are investigated in the crystal and in the enzyme cyclooxygenase-II.

Accepted 3 September 2021

Polymorphism, polytypism, and modular aspect of compounds with the general formula A2M3(TO4)4 (A = Na, Rb, Cs, Ca; M = Mg, Mn, Fe3+, Cu2+; T = S6+, P5+): order–disorder, topological description, and DFT-calculations

The replacement of Na+ by alkaline cations with larger ionic radii (Rb+ and Cs+) in compounds with the chemical formula A2Mg3(SO4)4 significantly changes the topology of the heteropolyhedral MT framework. Topological analysis of heteropolyhedral MT frameworks of compounds with the general formula A2M3(TO4)4 (A = Na, Ca; M = Mg, Mn, Mg, Fe3+; T = S6+, P5+) is provided.

more ...
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 19 October 2021

Salts of purine alkaloids caffeine and theobromine with 2,6-di­hydroxy­benzoic acid as coformer: structural, theoretical, thermal and spectroscopic studies

The crystal structures of theobromine and caffeine salts, with 2,6-di­hydroxy­benzoic acid as a coformer, have been determined by single-crystal X-ray diffraction and studied using FT–IR spectroscopy and theoretical calculations. The com­plexes were obtained by slow evaporation from solution, by neat grinding and by microwave-assisted slurry cocrystallization.

Accepted 15 October 2021

Synthesis, structural, characterization and Hirshfeld analysis of a bis­selenide and a zinc com­plex of a new hemilabile ferrocenylbisphos­phane, [Fe{C5H4P(C6H4CH2NMe2-o)2}2]

A bisselenide and a zinc com­plex were obtained by reacting [Fe{C5H4P(C6H4CH2NMe2-o)2}2] with gray selenium and anhydrous ZnCl2.

Accepted 14 October 2021

A cadmium(II) coordination polymer with a fivefold inter­penetrating diamondoid three-dimensional framework: synthesis, crystal structure, luminescence and photo­catalytic properties

A cadmium(II) com­pound, prepared by reaction of Cd(NO3)2·6H2O with 5-methyl­isophthalic acid and 4,4′-bis­(2-methyl­imidazol-1-yl)-[1,1′-biphen­yl] in a mixture of water and di­methyl­acetamide, possesses a fivefold inter­penetrating diamondoid three-dimensional framework. The com­pound shows fluorescence emission in the solid state and promising photo­catalytic activities for the degradation of methyl­ene blue (MB) at room tem­per­ature.

Accepted 4 October 2021

Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 [abpt is 4-amino-3,5-bis­(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B

The synthesis and structures of two polymorphs, A and B, of Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 are reported. The polymorph structures of A with CoII or NiII were found to be isostructural, as were the corresponding pair of polymorph B structures with the different metals.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 20 October 2021

The impact of folding modes and deuteration on the atomic resolution structure of hen egg-white lysozyme

A study of in vitro refolding and isotope effects on protein structure, activity, and stability, showing that different folding dynamics can lead to important changes in protein properties.

Accepted 20 October 2021

Towards the automatic crystal structure solution of nucleic acids: automated model building using the new CAB program

the new CAB automatic model building is described and compared with other automated model-building techniques.

Accepted 20 October 2021

Multitasking in the gut: X-ray structure of a multidomain BbgIII from Bifidobacterium bifidum offers possible explanations for its alternative functions

The X-ray structure of the multidomain β-galactosidase from Bifidobacterium bifidum, BbgIII, determined for an intact protein corresponding to a gene construct of eight domains.

Accepted 19 October 2021

Structural and biochemical analyses of the tetrameric carboxypeptidase S9Cfn from Fusobacterium nucleatum

Accepted 18 October 2021

Helical filament structure of the DREP3 CIDE domain reveals a unified mechanism of CIDE-domain assembly

The CIDE domain was initially identified in apoptotic nucleases and now forms a highly conserved family with diverse functions ranging from cell death to lipid metabolism. Based on structural determination of the DREP3 domain, it is suggested that the head-to-tail helical filament structure might be a unified mechanism of CIDE-domain assembly and represents a critical higher-order scaffolding structure that is important for the function of CIDE-domain-containing proteins in DNA fragmentation and lipid-droplet fusion.

Accepted 18 October 2021

A radical approach to radicals

New restraints for nitroxide radical ligand MTN defined based on quantum-chemical computations allow the accurate re-refinement of protein structures.

Accepted 10 October 2021

Predicting the performance of automated crystallographic model-building pipelines

A machine-learning model was used to predict the performance of four crystallographic model-building pipelines (ARP/wARP, Buccaneer, Phenix AutoBuild and SHELXE) and their combinations.

Accepted 8 October 2021

Legionella effector LegA15/AnkH contains an unrecognized cysteine protease-like domain and displays structural similarity to LegA3/AnkD, but differs in host cell localization

Accepted 8 October 2021

Structural and thermodynamic insights into a novel Mg2+–citrate-binding protein from the ABC transporter superfamily

MctA is an Mg2+-complexed citrate-binding protein from a Gram-negative bacterium that belongs to the ABC transporter superfamily. Comparison of the crystal structures of wild-type and mutant MctA proteins suggest a gating mechanism of substrate entry following an `asymmetric domain movement' mechanism of substrate binding.

Accepted 6 October 2021

Correlative cryo-imaging of the cellular universe with soft X-rays and laser light used to track F-actin structures in mammalian cells

A 3D cellular imaging platform developed at beamline B24 at Diamond Light Source has been used to identify cellular features such as filamentous actin in mammalian cells. This approach enabled virtual same-sample imaging of structures captured on separate microscopes through rigid transformation of 3D data in silico, bypassing the need for additional sample processing and ensuring artefact-free data correlation.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 21 October 2021

Syntheses and crystal structures of two copper(I)–halide π,σ-coordination compounds based on 2-[(prop-2-en-1-yl)sulfan­yl]pyridine

Accepted 20 October 2021

Role of pKa in establishing the crystal structures of six hydrogen-bonded compounds of 4-methyl­quinoline with different isomers of chloro- and nitro-substituted benzoic acids

The structures of the six hydrogen-bonded 1:1 compounds of 4-methyl­quinoline with 2-chloro-4-nitro­benzoic acid, 2-chloro-5-nitro­benzoic acid, 2-chloro-6-nitro­benzoic acid, 3-chloro-2-nitro­benzoic acid, 4-chloro-2-nitro­benzoic acid and 5-chloro-2-nitro­benzoic acid have been determined at 185–190 K. In each crystal, the acid and base mol­ecules are linked by a short hydrogen bond between a carb­oxy/carboxyl­ate O atom and an N atom of the base.

Accepted 20 October 2021

Crystal structure, Hirshfeld surface analysis and DFT studies of tetra­kis­[μ-3-nitro­benzoato-κ2O1:O1′]bis­[(N,N-di­methyl­formamide-κO)copper(II)] di­methyl­formamide disolvate

The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitro­benzoato ligands, and two di­methyl­formamide (DMF) mol­ecules, one of which coordinates to the CuII cation and one is a solvate mol­ecule. The carboxyl­ate groups of the ligands bridge two CuII cations, completing a distorted octa­hedral O5Cu coordination environment.

Accepted 18 October 2021

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di­chloro-1-(4-fluoro­phen­yl)ethen­yl]-2-(2,4-di­chloro­phen­yl)diazene

In the crystal, C—H⋯N, C—Cl⋯π inter­actions and face-to-face π–π stacking inter­actions connect the mol­ecules, forming ribbons along the a-axis direction.

Accepted 15 October 2021

Crystal structure, Hirshfeld surface and frontier mol­ecular orbital analysis of 9-(3-bromo-4-hy­droxy-5-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione

In the xanthene moiety of the title compound, the central ring adopts a flattened-boat conformation whereas the cyclo­hexenone rings adopt envelope conformations. In the crystal, mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with an [R_{2}^{2}](20) ring motif.

Accepted 14 October 2021

Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis­[(aceto­nitrile-κN)chlorido­(ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate-κ2N2,O)copper(II)]

The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu22-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using an one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate (CH3—Pz-COOCH2CH3) in aceto­nitrile under ambient conditions. This complex consists of discrete binuclear mol­ecules with a {Cu22-Cl)2} core.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 21 October 2021

Crystal structure of oligoribonuclease from Vibrio cholerae O1 El with bound peptide

This article reports the structure of the oligoribonuclease (Orn) in V. cholerae with a peptide derived from an N-terminal expression tag bound in the dinucleotide binding pocket.

Accepted 21 October 2021

Roles of the hy­droxy group of tyrosine in crystal structures of Sulfurisphaera tokodaii O6-methylguanine-DNA methyltransferase

Structure analyses of O6-methylguanine-DNA methyltransferases (MGMTs) and their mutants suggest that the highly conserved tyrosine at the N-terminus of helix-turn-helix motif may play a protective role in MGMTs by preventing oxidants from entering their active sites.

Accepted 20 October 2021

Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides

Five crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides are reported.

Accepted 16 October 2021

Crystal structure of N-terminal degron-truncated human glutamine synthetase

Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 4 October 2021

Intrinsic roughness and interfaces of Cr/Be multilayers

The paper shows overall quality of Cr/Be X-ray multilayer mirrors and gives estimated values of roughness and material intermixing separately.

Accepted 30 September 2021

RMC-DISCORD: Reverse Monte Carlo refinement of DIffuse Scattering and CORrelated Disorder from single crystals

Accepted 24 September 2021

Optimizing the geometry of aerodynamic lens injectors for single-particle coherent diffractive imaging of gold nanoparticles

An optimization procedure of an aerodynamic lens injector with variable geometry is presented using our previously developed numerical-simulation framework. The simulation results are validated by performing experiments on gold and sucrose nanoparticles. This work is envisioned to be an important step toward high-resolution single-particle imaging enabled by high-density beams of small nanoparticles, which are created by injectors optimized for size and material of the nanoparticles as well as for the experimental conditions.

Accepted 22 September 2021

Fisher information for optimal planning of X-ray diffraction experiments

An approach to optimization of the measurement configuration in X-ray diffraction by maximization of Fisher information is proposed. The developed technique is applied to high-resolution X-ray diffraction measurements and microstructure analysis.

Accepted 22 September 2021

The structural and magnetic properties of single-crystal Gd4Ga2O9

The single-crystal growth of Gd4Ga2O9 with the optical floating zone technique is reported. Abundant structural information through powder X-ray diffraction combined with Rietveld refinement has been obtained. Magnetic susceptibility and heat capacity measurements suggest an antiferromagnetic phase transition and strong magnetic frustration characteristics.

Accepted 17 September 2021

Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry

Two examples of twinning, by metric and reticular merohedry, in uranyl-oxide minerals demonstrate the care that must be taken during structural studies of (not only) such complex materials. This contribution also demonstrates the possibilities of the Jana2020 program in revealing twinning from subsequent refinement.

Accepted 17 September 2021

Evaluation of sample cell materials for aqueous solutions used in quasi-elastic neutron scattering measurements

For aqueous solutions in quasi-elastic neutron scattering (QENS) studies, Al alloys with higher Al content, boehmite coating, reduced surface area and reduced concentrations of dissolved oxygen tended to be resistant to corrosion. QENS measurements of the empty sample cells revealed that (1) the profile of the cell fabricated with copper-free Al alloy showed a minor scattering vector dependence and (2) reducing the real surface area of the Al surface effectively suppresses its scattering intensity.

Accepted 16 September 2021

Iterative diffraction pattern retrieval from a single focal construct geometry image

Accepted 9 September 2021

Recovering local structure information from high-pressure total scattering experiments

A method is presented for subtracting the pairwise correlations of a pressure-transmitting medium from neutron pair distribution functions obtained under hydro­static compression, and applied to Ni, MgO and α-quartz.

Accepted 8 September 2021

Neutron diffraction investigation of copper tellurite glasses with high real-space resolution

The structure of copper tellurite glasses has been investigated by neutron diffraction.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 14 October 2021

Thorium(IV) adsorption onto multilayered Ti3C2Tx MXene: a batch, X-ray diffraction and EXAFS combined study

The ThIV adsorption behavior of multilayered Ti3C2Tx MXene with controllable interlayer space has been investigated in detail, and the results indicate that the interlayer of MXene provides numerous adsorption sites for hydrated and intercalated samples. The adsorption mechanism has also been deciphered through spectroscopic characterization by EXAFS, X-ray diffraction and Fourier transform infrared spectroscopy.

Accepted 12 October 2021

Accepted 10 October 2021

Time-of-flight photoelectron momentum microscopy with 80–500 MHz photon sources: electron-optical pulse picker or bandpass pre-filter

The small time gap in normal multibunch operation of storage rings is prohibitive for high-resolution time-of-flight spectroscopy but this problem can be solved by two approaches. Electron-optical pulse picking by a GHz beam blanking unit can select any desired pulse period (phase locked to the storage ring) and bandwidth pre-selection reduces the energy band entering the time-of-flight analyzer.

Accepted 22 September 2021

Daiquiri: a web-based user interface framework for beamline control and data acquisition

Daiquiri is a web-based user interface framework for control system monitoring and data acquisition.

Accepted 10 September 2021

Combining X-ray excited optical luminescence and X-ray absorption spectroscopy for correlative imaging on the nanoscale

A multimodal spectral imaging technique is demonstrated that allows simultaneous acquisition of soft X-ray transmission and X-ray excited optical luminescence. The use of a Fresnel zone plate ensures a lateral resolution of the correlative spectral images of approximately 40 nm.

Accepted 9 September 2021

Simultaneous two-color X-ray absorption spectroscopy using Laue crystals at an inverse-compton scattering X-ray facility

A proof-of-principle simultaneous two-color XAS experiment on a sample containing both silver and palladium at a laboratory-scale synchrotron facility based on inverse Compton scattering is presented.

Accepted 1 September 2021

Determination of the through-plane profile of vanadium species in hydrated Nafion studied with micro X-ray absorption near-edge structure spectroscopy – proof of concept

The profiles of vanadium species inside hydrated Nafion membranes have been determined using micro X-ray absorption near-edge structure spectroscopy. This proof of concept study shows how to optimize the procedure with respect to spatial resolution, statistics and species preservation.

Accepted 20 August 2021

First experiments with a water-jet plasma X-ray source driven by the novel high-power–high-repetition rate L1 Allegra laser at ELI Beamlines

An upgraded version of the water-jet plasma X-ray source suitable for handling the 100 W power of the driving 1 kHz optical parametric chirped-pulse amplification (OPCPA) L1 Allegra laser system has been installed and commissioned at ELI Beamlines. Hard X-ray generation with the L1 Allegra laser is demonstrated for the first time.

Accepted 12 August 2021

Abridged spectral matrix inversion: parametric fitting of X-ray fluorescence spectra following integrative data reduction

An approach is described that both abridges and partially integrates X-ray fluorescence data sets to obtain a fivefold total decrease in processing time.
Journal logoIUCrData

Accepted 21 October 2021


In the crystal, the mol­ecules are linked by N—H⋯N and C—H⋯S hydrogen bonds.

Accepted 20 October 2021

Tetra­methyl­ammonium (Z)-N′-cyano­carbamimidate

The structure of the tetra­methyl­ammonium salt of cyano­urea is reported.

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