forthcoming articles

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

IUCrJ
Accepted 21 November 2019

Operando X-ray scattering study of thermoelectric β-Zn4Sb3

A thermoelectric Operando setup for synchrotron X-ray scattering has been developed in order to study the operational stability of thermoelectric materials in real-world conditions.

Accepted 19 November 2019

Synthesis, structure, magnetic and half-metallic properties of Co2-xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds

The structural, electronic, magnetic and transport properties of half metallic Co2-xRuxMnSi (x = 0~1) Heusler compounds are well studied both theoretically and experimentally. Our computations and experiments soundly agree with each other.

Accepted 18 November 2019

High-pressure polymorphism in pyridine

Pyridine phase III, which forms at 1.69 GPa is tetragonal, and related to the previously characterized orthorhombic form II by a displacive phase transition. Phase III is similar to a high-pressure form of benzene. The soft mode governing the III→II transition has been identified using a combination of symmetry mode analysis and periodic density functional theory. A combination of single-crystal X-ray diffraction and Raman spectroscopy is used to resolve ambiguities in previous work on pyridine.

Accepted 15 November 2019

Investigation of growth characteristics and semimetal–semiconductor transition of polycrystalline bis­muth thin films

The effect of substrate temperature, growth rate and film thickness on the crystallographic characteristics of polycrystalline Bi thin films by molecular beam epitaxy and the semimetal–semiconductor transition are discussed in this article. Meanwhile, the structure-zone model and the two-transport channels model are introduced to explain the crystal growth characteristics and the semimetal–semiconductor transition.

Accepted 14 November 2019

Structural and kinetic insights into FMO and CH domains in human MICAL3

The structure of human MICAL3 provides information about its mechanism.

Accepted 27 October 2019

Extraordinary anisotropic thermal expansion in photosalient crystals

Single crystals of three isotypical Cu(II) coordination complexes with paddlewheel structures exhibit mechanical motion while undergoing [2+2] cyclo­addition under UV light (photosalient effect), and also exhibit large positive thermal expansion on heating.

Accepted 22 October 2019

Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket

Experimental and theoretical electron density distributions and the nature of intermolecular interactions of bicalutamide in its monoclinic polymorph and in androgen receptor complexes are reported.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 25 October 2019

A real-space approach to the analysis of stacking faults in close-packed metals: G(r) modelling and Q-space feedback

A comprehensive direct-space analysis of structural disorder in close-packed metals by simulation of the pair distribution function pattern is described and tested in the case of bulk or nanosized particles.

Accepted 25 October 2019

Converting three-space matrices to equivalent six-space matrices for Delone scalars in S6

Given a matrix for transforming vectors in the three-space of unit-cell edge vectors, the corresponding matrix to transform vectors in the six-space of Delone scalars is derived.

Accepted 25 October 2019

Monte Carlo simulation of coherently scattered photons based on the inverse-sampling technique

A novel Rayleigh scattering model using anomalous scattering factors based on the inverse-sampling technique was implemented in a general-purpose Monte Carlo radiation transport code. The updated Monte Carlo model provides a more accurate representation of Rayleigh scattering with improved computational efficiency.

Accepted 21 October 2019

X-ray diffraction from strongly bent crystals and spectroscopy of X-ray free-electron laser pulses

A strongly bent crystal diffracts kinematically when the bending radius is small compared with the critical radius given by the ratio of the extinction length to the Darwin width of the reflection. Under these conditions, the spectral resolution of the X-ray free-electron laser pulse is limited by the crystal thickness and can be better than under dynamical diffraction conditions.

Accepted 20 October 2019

Dynamical effects in the integrated X-ray scattering intensity from imperfect crystals in Bragg diffraction geometry. I. Semi-dynamical model

The sensitivity of the integrated X-ray diffraction intensity to different Coulomb-type defects in real crystals is the subject of theoretical research in the case of Bragg diffraction geometry. The diffraction parameters characterizing defects in the test sample of silicon are determined using the proposed approximate formulas.

Accepted 4 October 2019

A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline L-alanine

A combined refinement of a lattice-dynamics and electron-density model is introduced.

Accepted 25 September 2019

Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data

A novel approach for finding and evaluating structural models of small metallic nanoparticles is presented.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 19 November 2019

Polymorphism of Monotropic Forms: Relationships of Thermochemical and Structural Characteristics

A database containing thermochemical and structural information about 208 monotropic polymorphic forms has been created and analyzed. A systematic analysis of the reliability and limits of the "density rule" applicability to monotropic phases has been performed.

Accepted 5 November 2019

Incommensurate crystal structure of PbHfO3

A detailed description is given of the PbHfO3 incommensurate structure solved from single-crystal X-ray diffraction data measured with synchrotron radiation at 443 K. The 1D modulation vector varies slightly and monotonically with temperature. The structure modulation is mainly associated with the displacement of Pb2+ ions accompanied by HfO6 octahedral tilts.

Accepted 5 November 2019

On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace

A high-Z′ structure of sodium saccharinate 1.875-hydrate has been found to be a commensurately modulated structure well described in (3+1)-dimensional superspace.

Accepted 3 November 2019

The crystal structure of the first synthetic copper(II) tellurite arsenate, CuII5(TeIVO3)2(AsVO4)2

The crystal structure of the first synthetic copper tellurite arsenate, CuII5(TeIVO3)2(AsVO4)2, has been determined using single-crystal X-ray diffraction supplemented by Raman spectroscopic investigations.

Accepted 3 November 2019

Hydrogen-bonding and π–π interactions: stabilization and tuning of DNT via fluoride in engineering a cocrystal

A novel planar molecular geometry structure of 3,5-dinitro-1,2,4-triazole (DNT) has been synthesized by the introduction of fluorine. The crystal conformation and molecular interactions are discussed.

Accepted 17 October 2019

Group-theoretical analysis of structural instability, vacancy ordering and magnetic transitions in the system troilite (FeS)–pyrrhotite (Fe1−xS)

A group-theoretical framework to describe vacancy ordering and magnetism in the Fe1−xS system is developed.

Accepted 27 September 2019

Inter­molecular inter­action energies and molecular conformations in N-substituted 4-aryl-2-methyl­imidazoles with promising in vitro anti­fungal activity

An efficient and regioselective microwave-assisted synthesis of tri-substituted imidazoles is presented. Crystallographic results show a correlation between substituent groups, molecular conformation and supramolecular assembly, with the energy frameworks dominated by dispersion forces. N-Substituted imidazoles were tested against standardized strains of the clinically important fungi Candida albicans and Cryptococcus neoformans, displaying good activities against C. neoformans.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 21 November 2019

The first example of stereoselective synthesis and crystal structure of spirobi­cyclo­quinazolinone based on ((ndash;)-fenchone and anthranilamide

The possibility of a one-stage solvent-free stereoselective synthesis of a spiro­cyclic quinazoline derivative is described for the first time. An X-ray diffraction study of the crystal structure of the chiral spiro­cyclic com­pound obtained was carried out and its porosity was studied.

Accepted 19 November 2019

Chromium com­plexes bearing disubstituted organophosphate ligands, and their use in ethyl­ene polymerization

Novel chromium com­plexes with disubstituted phosphate anions exhibit dinuclear cores, terminal and bridging organophosphate coordination modes and hydrogen bonding in their crystal structures. As precatalysts, the com­plexes are capable of polymerising ethyl­ene

Accepted 19 November 2019

Three AgI, CuI and CdII coordination polymers based on the new asymmetrical ligand 2-{4-[(1H-imidazol-1-yl)meth­yl]phen­yl}-5-(pyridin-4-yl)-1,3,4-oxa­diazole: syntheses, characterization and emission properties

Three coordination polymers self-assembled from a new asymmetrical oxa­diazole-containing ligand and AgPF6, CuI and Cd(NO3)2 are reported, together with their structural characterization and photoluminescence properties.

Accepted 18 November 2019

Crystal structure of a new polyoxometalate (POM) com­pound with a high level of crystallographic disorder


Accepted 18 November 2019

A novel (3,6)-connected CdII coordination polymer based on an ether-linked tri­carboxyl­ate ligand: synthesis, topology and luminescence sensing properties in aqueous solution

A novel (3,6)-connected CdII coordination polymer based on an ether-linked tri­carboxyl­ate ligand has been synthesized, structurally studied and shows good stability and promising luminescence sensing properties.

Accepted 14 November 2019

Five solvates of a multicom­ponent pharmaceutical salt formed by berberine and diclofenac

A multicom­ponent pharmaceutical salt formed by the iso­quinoline alkaloid berberine (BBR) and the nonsteroidal anti-inflammatory drug diclofenac (DIC) was discovered. Five solvates of the BBR–DIC salt were obtained and their crystal structures determined.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 21 November 2019

Factors influencing estimates of coordinate error for molecular replacement

We propose improved coordinate error estimates for X-ray and NMR models used for maximum-likelihood based molecular replacement phasing.

Accepted 8 November 2019

Including crystallographic symmetry in quantum-based refinement: Q|R#2


Accepted 8 November 2019

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The full Amber force field has been integrated into Phenix as an alternative refinement target. With a slight loss in speed, it achieves improved stereochemistry, fewer steric clashes and better hydrogen bonds.

Accepted 7 November 2019

Structural basis for the diversity of the mechanism of nucleotide hydrolysis by the aminoglycoside-2′′-phosphotransferases

The structural architecture of the ternary GDP–kanamycin–aminoglycoside-2′′-phosphotransferase IIIa complex reveals no regulation of GTP hydrolysis.

Accepted 7 November 2019

Structural insights into the role of the N-terminus in the activation and function of extracellular serine protease from Staphylococcus epidermidis

Extracellular serine protease (Esp) is a glutamyl endopeptidase from S. epidermidis that plays a key role in inhibiting the growth and formation of S. aureus biofilms. Here, crystal structures of the Esp zymogen and its N-terminal locked variants are presented and the role of the unusually long N-terminus in the activation and function of Esp is detailed.

Accepted 6 November 2019

Using Phaser and ensembles to improve the performance of SIMBAD

Improvements to the sensitivity of the search for suitable molecular-replacement search models in SIMBAD through the use of Phaser and an ensemble-based model database are reported.

Accepted 4 October 2019

Crystal structures of the GH6 Orpinomyces sp. Y102 CelC7 enzyme with exo and endo activity and its complex with cellobiose

Crystal structures and the enzymatic properties of the GH6 Orpinomyces sp. Y102 CelC7 enzyme suggest that this enzyme may perform enzymatic hydrolysis in the same way as cellobiohydrolases and endoglucanases.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 21 November 2019

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-di­hydro-1H-1,3-benzo­diazol-2-one

The di­hydro­benzimidazol-2-one moiety is essentially planar with the prop-2-yn- 1-yl substituent rotated well out of this plane. In the crystal, C—H⋯π(ring) inter­actions and C—H⋯O hydrogen bonds form corrugated layers parallel to (10\overline{1}), which are associated through additional C—H⋯O hydrogen bonds and head-to-tail, slipped, π-stacking inter­actions between di­hydro­benzimidazol-2-one moieties

Accepted 21 November 2019

Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hy­droxy-3-phenyl­propano­ate

The mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intra­molecular C—H⋯O and C—H⋯π(ring) inter­actions. In the crystal, layers parallel to (101) are generated by O—H⋯N, N—H⋯O and N—H⋯N hydrogen bonds. The layers are connected by inversion-related pairs of C—H⋯O hydrogen bonds.

Accepted 21 November 2019

Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 1-(2,7-di­methyl­imidazo[1,2-a]pyridin-3-yl)-2-(1,3-di­thio­lan-2-yl­idene)ethanone monohydrate

The synthesis of a hybrid mol­ecule is reported. The crystal structure of the monohydrate was investigated using Hirshfeld surface analysis and enrichment contact ratios. Hydrogen bonds induced by guest water mol­ecules are the main driving force in crystal packing formation.

Accepted 20 November 2019

(E)-3-{[(2-Bromo-3-methyl­phen­yl)imino]­meth­yl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis

In the title Schiff base derivative carrying a 2-bromo-3-methyl­phenyl group, the conformation about the C=N bond is E. In the crystal, O—H⋯O hydrogen-bond inter­actions consolidate the crystal packing. A Hirshfeld surface analysis and fingerprint plots were used to further investigate the inter­molecular inter­actions in the solid state.

Accepted 13 November 2019

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methyl­benz­yl)-6-oxo-3-phenyl-1,6-di­hydro­pyridazin-1-yl]acetic acid

In the title compound, the phenyl and pyridazine rings are inclined to each other by 10.55 (12)°, whereas the 4-methyl­benzyl ring is nearly orthogonal to the pyridazine ring with a dihedral angle of 72.97 (10)°.

Accepted 3 November 2019

Synthesis, crystal structure and characterizations of di-μ-cyanido-1:2κ2N:C;2:3κ2C:N-bis­(4,7,13,16,21,24-hexa­oxa-1,10-di­aza­bicyclo­[8.8.8]hexacosa­ne)-1κ8N1,N10,O4,O7,O13,O16,O21,O24;3κ8N1,N10,O4,O7,O13,O16,O21,O24-[5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinato-2κ4N]-2-iron(II)1,3-dipotassium(I) tetra­hydro­furan disolvate with an unknown solvent

In the title compound, the central FeII ion is coordinated by four pyrrole N atoms of the porphyrin core and two C atoms of the cyano groups in a slightly distorted octa­hedral coordination environment. The complex mol­ecule has a distorted porphyrin core.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 21 November 2019

Intermediate-resolution crystal structure of the human adenovirus B serotype 3 fibre knob in complex with the EC2-EC3 fragment of desmoglein 2

The crystal structure of the complex between the trimeric human adenovirus B serotype 3 fibre knob and desmoglein fragments composed of cadherin domains EC2 and EC3 comprising three calcium-binding sites has been determined at 4.5 Å resolution and confirmed by the anomalous signal of terbium ions, which replaced the calcium ions.

Accepted 21 November 2019

Crystal structure of the Wheat dwarf virus Rep domain

The solution of the crystal structure of the Rep domain of Wheat dwarf virus can help inform the development of protein–ssDNA binding tags.

Accepted 14 November 2019

The RING domain of mitochondrial E3 ubiquitin ligase 1 and its complex with Ube2D2: crystallization and X-ray diffraction

This study presents the crystallization and X-ray diffraction analysis of the RING domain of mitochondrial E3 ubiquitin ligase 1 (MUL1-RING) and its complex with Ube2D2.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 13 November 2019

The evolution of oriented structures in YBa2Cu3O7-δ films by liquid phase epitaxy through manipulating supersaturation

The continuous transition of oriented structures in YBCO films becomes controllable by subtle-manipulating supersaturation. It is worth emphasizing that the tunable alignment of a-oriented grains in c-oriented YBCO films was effectively achieved, which are unsuccessful by conventional techniques.

Accepted 12 November 2019

NMR Multiplet Interpretation: an Infographic Walk-through

Book review.

Accepted 8 November 2019

IPCAS: a direct method based pipeline from phasing to model building and refinement for macromolecular structure determination

The pipeline IPCAS (Iterative Protein Crystal-structure Automatic Solution) integrates the direct method program OASIS and other protein crystallographic programs for experimental phasing and model building with emphasis on direct method SAD/SIR [single-wavelength anomalous diffraction/single isomorphous replacement] phasing and direct method aided partial-structure extension.

Accepted 8 November 2019

Stress-induced C14→C15 phase transformation in a Zr(Fe,Cr)2 Laves structured nanophase


Accepted 6 November 2019

Stable sample delivery in viscous media via a capillary for serial crystallography

A sample-delivery method for serial crystallography is introduced, that uses a capillary and a viscous medium.

Accepted 5 November 2019

A simple sample-changing robot for grazing-incidence X-ray scattering

A simple sample-changing robot has been designed and built for combinatorial studies using grazing-incidence scattering.

Accepted 1 November 2019

Accurate background correction in neutron-reflectometry studies of soft condensed matter films in contact with fluid reservoirs

The background field arising from neutron-beam scattering from reflectometry liquid cells is calculated and compared with experimental measurements. Use of the entire background field for background subtraction in neutron-reflectometry measurements represents a significant improvement in accuracy and reduction of measurement uncertainty.

Accepted 31 October 2019

Visualization of texture components using MTEX

Knowledge of the appearance of texture components and fibres in pole figures, in inverse pole figures and in Euler space is fundamental for texture analysis.

Accepted 29 October 2019

Hierarchical structure of the triclinic α-phase crystal in nylon 6,12 mediated by two-dimensional confinement

With cross-analysis of electron and X-ray diffraction results, a cylindrically confined hierarchical assembly of molecular chains, unit cells, hydrogen-bonded sheets and lamellae is demonstrated in the triclinic α-phase crystals of nylon 6,12.

Accepted 24 October 2019

The structure of gold nanoparticles: molecular dynamics modeling and its verification by X-ray diffraction

This paper presents results of molecular dynamics simulations of gold nanoparticles and their experimental verification by means of X-ray diffraction. The conducted studies reveal that structural disorder in gold nanoclusters is related to surface effects and vacancies.

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

Accepted 15 November 2019

Characterizing the intrinsic properties of individual XFEL pulses via single-particle diffraction

Single-particle diffraction is introduced as a simple but versatile technique to characterize the intrinsic properties of individual XFEL pulses such as total pulse energy and coherence.

Accepted 13 November 2019

White beam diagnostics using X-ray back-scattering from a CVD diamond vacuum window

White beam diagnostics through pinhole imaging of diffusely scattered radiation are presented.

Accepted 11 November 2019

Single-crystal diffraction at the high-pressure Indo-Italian beamline Xpress at Elettra, Trieste

The experimental setup of the Xpress beamline at the Elettra synchrotron (Trieste, Italy) is described, along with the procedures for single-crystal centring and X-ray diffraction data collection and processing. The reported results demonstrate the possibility to perform in situ high-pressure single-crystal X-ray diffraction experiments at the Xpress beamline.

Accepted 11 November 2019

Full-field spectroscopic measurement of the X-ray beam from a multilayer monochromator using a hyperspectral X-ray camera

Full-field spectroscopic measurements of the X-ray beam from a multilayer monochromator are presented. With these measurements, the striping artefacts often found when using these devices can be fully characterized.

Accepted 11 November 2019

Influence of diffuser grain size on the speckle tracking technique

The influence of grain size, coherence length and detector pixel size on the speckle-based X-ray imaging technique is discussed.

Accepted 7 November 2019

The microfluidic laboratory at the synchrotron SOLEIL

The microfluidic laboratory recently installed at the synchrotron SOLEIL is described. Three application examples are presented that showcase the opportunities offered by this facility to couple microfluidic systems with synchrotron techniques.

Accepted 4 November 2019

Methods for dynamic synchrotron X-ray respiratory imaging in live animals

The imaging of live animals at a synchrotron source presents challenges in terms of remote monitoring and intervention, in addition to a sample that is changing and moving with time. This work describes experimental techniques that have been developed to address these challenges and capture image sequences that can equip a range of biomedical studies.

Accepted 4 November 2019

Characterization of the soft X-ray spectrometer PEAXIS at BESSY II

The performance of the recently commissioned spectrometer PEAXIS for resonant inelastic soft X-ray scattering and X-ray photoelectron spectroscopy and its hosting beamline U41-PEAXIS at the BESSY II synchrotron are experimentally characterized. With the design of the instrument, a 5 m-long RIXS spectrometer arm that can be continuously rotated by 106° and its sample environment for single crystalline materials covering a broad temperature range 10 K–1000 K, PEAXIS targets fundamental science in solid state physics where access to a range of wavevector transfers is imperative.

Accepted 22 October 2019

A Monte Carlo ray-tracing simulation of coherent X-ray diffractive imaging

Monte Carlo ray tracing is successfully used to simulate coherent diffractive imaging with a Huygens' wavelets-based approach.

Accepted 16 October 2019

XUV-driven plasma switch for THz: new spatio-temporal overlap tool for XUV–THz pump–probe experiments at FELs

A THz plasma switch, driven by ultrafast XUV pulses for temporal ovelap in pump–probe experiments, is presented.

more ...
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