forthcoming articles

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

IUCrJ
Accepted 4 September 2018

Structures of collagen IV globular domains: insight into associated pathologies, folding and network assembly

Crystal structures of the noncollagenous domains of the collagen type IV α1–α5 chains provide structural insight into Alport's syndrome (a genetic kidney disorder) and the first views of the components of Goodpasture's autoimmune disease epitopes. These structures define key folding motifs for collagen IV scaffolding of basement membranes, support the operation of mechanisms for restricting the self-assembly of noncollagenous domains, and raise the possibility that homohexamers of α1 or α3 chains could occur in nature.

Accepted 28 August 2018

Small-angle neutron scattering studies on the AMPA receptor GluA2 in the resting, AMPA-bound and GYKI-53655-bound states

In this study, the behaviour of the detergent-solubilized tetrameric, full-length ionotropic glutamate receptor GluA2 in solution is investigated using small-angle neutron scattering. It is found that the GluA2 solution structure in the resting state as well as in the presence of AMPA and the negative allosteric modulator GYKI-53655 is preferentially in a compact form.

Accepted 28 August 2018

Three-beam convergent-beam electron diffraction for measuring crystallographic phases

A method of measuring the three-phase invariants of crystals in any space group by inspection of convergent-beam electron-diffraction patterns recorded under three-beam conditions is presented.

Accepted 24 August 2018

Unwarping GISAXS data

Grazing-incidence X-ray-scattering (GISAXS) images contain distortions caused by refraction and multiple scattering. A new method is presented for computationally unwarping GISAXS data. The experimental data is iteratively fit to reconstruct an estimate of the true underlying reciprocal-space scattering.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 11 September 2018

Crystal symmetry aspects of materials with magnetic spin reorientation

The symmetry of materials which undergo a continuous spin rotation (SR) can be only triclinic or monoclinic.

Accepted 5 September 2018

Accurate theory of X-ray coplanar multiple SRMS diffractometry

Accurate theory of X-ray coplanar multiple diffraction in the experimental setup that consists of a synchrotron radiation (SR) source, double crystal monochromator (M) and slit (S), shortly the theory of coplanar multiple SRMS diffractometry, is reported. It is shown that such a setup allows one to measure the rocking curves close to the case of the plane monochromatic incident wave with high order reflections by monochromator.

Accepted 5 September 2018

Computer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case

This paper reports computer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case. A spherical wave is created by X-ray compound reflective lens. Diffraction focusing phenomena in one crystal and for reflected beam, as well as in two crystals and for twice reflected beam are simulated and discussed. The ability of these phenomena to use for an energy spectrometer is investigated.

Accepted 27 August 2018

On the Origin of Crystallinity: a Lower Bound for the Regularity Radius of Delone Sets


Accepted 21 August 2018

A tenfold twin of the CrB structure type


Accepted 11 August 2018

Simulating the diffraction line profile from nanocrystalline powders using a spherical harmonics expansion

A spherical harmonics expansion is proposed to model the diffraction line profile from nanocrystalline powders. The procedure is computationally efficient and applicable to any crystallite shape and size.

Accepted 10 August 2018

Atomic scale analyses of {\bb Z}-module defects in an NiZr alloy

This article describes the observation and determination of {\bb Z}-module defects (twins, translation faults and module dislocations) in NiZr by high-resolution and high-angle annular dark-field electron microscopy.

Accepted 31 July 2018

Blind lattice-parameter determination of cubic and tetragonal phases with high accuracy using a single EBSD pattern

A reliable method which can accurately derive the Bravais-lattice type and lattice parameters of unknown phases from a single EBSD pattern without a priori knowledge is proposed. By solving the geometric relationships in an EBSD pattern based on a huge overdetermined system of equations, error accumulation can be avoided, with the relative errors confined to ∼1% for lattice parameters, <0.4% for axial ratios and ∼0.1° for crystal orientation.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 17 September 2018

Crystalline transformers: more within than meets the eye

Single-crystal diffraction studies yield information on the complex motions involved in phase transitions in molecular crystals. There is reason to believe that extensive potential exists for further discovery in this field.

Accepted 13 September 2018

Fundamental aspects of symmetry and order parameter coupling for martensitic transition sequences in Heusler alloys

The combination of phase transitions which occur in Heusler alloys in terms of order parameters and symmetry have been analysed using a group theoretical approach. It is shown how this approach can be applied to relevant examples.

Accepted 29 August 2018

Ba2Ca18(SiO4)6(PO4)3(CO3)F3O: modular structure and disorder of a new mineral with single and triple antiperovskite layers

The crystal structure of a new modular antiperovskite mineral is solved using synchrotron radiation and its disorder is modelled.

Accepted 29 August 2018

Melting point, molecular symmetry and aggregation of tetra­chloro­benzene isomers: the role of halogen bonding

The melting behaviour of tetra­chloro­benzene isomers is mainly associated with the nature of halogen Cl⋯Cl bonds. The significance of these interactions was confirmed by Hirshfeld surface analysis and quantum mechanical calculations showing the correlations with the molecular symmetry.

Accepted 20 August 2018

Crystal packing control of a tri­fluoro­methyl-substituted furan/phenylene co-oligomer

Trifluoromethyl substituents control the crystal packing and optical properties of a furan/phenylene co-oligomer. All obtained crystals are highly emissive; however, their photophysical properties strongly depend on the crystal packing.

Accepted 10 August 2018

Dehydration of microporous vanadosilicates: the case of VSH-13Na

VSH-13Na crystals represent coherent intergrowths of two polytypes (allotwinning) characterized by different orientations of the V=O apical bond in the VO5 pyramids. The dehydration behaviour of this composite structure is presented in comparison with natural vanadosilicates.

Accepted 18 July 2018

A priori bond-valence and bond-length calculations in rock-forming minerals

A priori bond valences and bond lengths are calculated for a series of rock-forming minerals. Comparison of a priori and observed bond lengths allows structural strain to be assessed for those minerals.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 10 September 2018

Syntheses, crystal structures and optical properties of two one-dimensional germanophosphates: HRb3Ge2(HPO4)5 and CsGe(HPO4)2(OH)

Two one-dimensional alkali-metal germanophosphates (GePOs), namely, HRb3Ge2(HPO4)6 and CsGe(HPO4)2(OH), have been prepared by the solvothermal method. The former shows one-dimensional (1D) [Ge(HPO4)6] chains along the c axis and the latter shows 1D [Ge(HPO4)4(OH)2] chains.

Accepted 7 September 2018

Synthesis, crystal structure and cytotoxic activity of novel 5-methyl-4-thio­pyrimidine derivatives

The cytotoxicities of 4-thio­pyrimidine derivatives obtained from ethyl 4-methyl-2-phenyl-6-sulfanyl­pyrimidine-5-carboxyl­ate were examined against Human umbilical vein endothelial cells (HUVEC) and HeLa, K562 and CFPAC cancer cell lines. The presence of hy­droxy­methyl and methyl groups offers an inter­esting new insight into the structures and behaviour of these derivatives.

Accepted 6 September 2018

Crystal structure and sequential dehydration transitions of disodium guanosine 5′-monophos­phate tetra­hydrate

It was found that the structure of disodium guanosine 5′-monophosphate tetra­hydrate differs markedly from that of the hepta­hydrate, but greatly resembles that of disodium de­oxy­guanosine 5′-monophosphate tetra­hydrate.

Accepted 4 September 2018

A novel dicobalt-substituted tungsto­anti­monate: synthesis, spectroscopic characterization and catalysis for photoinduced water oxidation

A dicobalt-substituted tungsto­anti­monate was synthesized and reported as a stable catalyst in the visible-light-driven catalytic oxidation of water for the first time.

Accepted 21 August 2018

Two new POM-based compounds modified by lanthanide–Schiff base complexes with inter­esting NLO properties

Two POM-based lanthanide–Schiff base complexes have been successfully isolated under hydro­thermal conditions. Inter­estingly, they show excellent two-photon responses, suggesting that they have potential applications in the NLO field.

Accepted 7 August 2018

Single-crystal-to-single-crystal transformations triggered by dehydration in polyoxometalate-based compounds

The examples of single-crystal-to-single-crystal transformations triggered by dehydration that have been reported to date for polyoxometalate-based compounds are compiled and discussed in this feature article.

Accepted 30 July 2018

Recent advances of polyoxometalate-catalyzed selective oxidation based on structural classification

Recent advances regarding POM-catalyzed selective oxidation and work which contributes to elucidating the origin/distinction of catalytic activity, as well as reasonable mechanisms, are summarized.

Accepted 24 July 2018

A polyoxometalate-based metal–organic poly­hedron constructed from a {V5O9Cl} building unit with rhombicubocta­hedral geometry

A new polyoxovanadate-based metal–organic polyhedron with an rdo topology was constructed from a {V5O9Cl} building unit and benzene-1,3,5-tri­carb­oxy­lic acid under solvothermal conditions. The title compound displays rhombicubocta­hedral geometry when the polyoxovanadate building units and organic ligands were considered as the quadrangular and triangular faces of a polyhedron.

Accepted 11 July 2018

Iron(II) and copper(II) paratungstates B: a single-crystal X-ray diffraction study

Two new isopolytungstates, Na5Fe2.5[W12O40(OH)2]·36H2O and Na4Cu3[W12O40(OH)2]·28H2O, have been prepared and structurally characterized. The compounds exhibit a three-dimensional structure, in which the paratungstate anions coordinate to FeII or CuII ions in a polydentate mode.

Accepted 4 July 2018

Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4−: a synthetic, structural and computational investigation

The hydro­thermal synthesis of two inorganic–organic hybrid assemblies and their structural characterization using single-crystal X-ray diffraction reveals that they consist of [SiW12O40]4− Keggin-type polyoxometalates decorated with trimeric lanthanoid complexes and templated by a single Na+ cation. Density functional theory (DFT) calculations on both compounds were performed to analyze the polyanion–π inter­actions in the solid-state structures.

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Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 17 September 2018

Resolving indexing ambiguities in XFEL diffraction patterns

Here we present an automated method that diagnoses indexing ambiguities and produces a consistent indexing choice for the large majority of diffraction images.

Accepted 14 September 2018

Crystal structure of native α-L-rhamnosidase from Aspergillus terreus

Crystal structure of α-L-Rhamnosidase, a biotechnologically important enzyme isolated from Aspergillus terreus, reveals the active site architecture, domain organization, and native glycosylation.

Accepted 12 September 2018

High-throughput QM/MM (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: impact of mixed Hamiltonian methods on ligand and protein structure

ONIOM (QM/MM) X-ray macromolecular refinement using the program DivCon integrated with PHENIX.

Accepted 3 September 2018

Structure of two fimbrial adhesins from the uropathogen Proteus mirabilis: AtfE and UcaD

The crystal structures of two fimbrial adhesins from the uropathogen P. mirabilis are reported as a first step towards unveiling their role in pathogenesis. Despite lacking significant sequence homology, the two structures are very similar.

Accepted 31 August 2018

Processing serial crystallography data with CrystFEL: a step-by-step guide

A step-by-step guide to processing serial crystallography data using CrystFEL, for XFELs and synchrotron sources.

Accepted 24 August 2018

Structural insights into the recognition of phosphorylated Hop1 by Mek1

The structural basis for the recognition of pT318 in Hop1 by the FHA domain of Mek1 is reported. The Mek1 FHA domain has a noncanonical PSXS motif but lacks the conserved GR and S(R/K/N)pT binding motifs. The novel binding site of Schizosaccharomyces pombe Mek1 FHA is identified.

Accepted 24 August 2018

Status of the neutron time-of-flight single-crystal diffraction data-processing software STARGazer

In this article, the status of the STARGazer data-processing software and its data-processing algorithms are described in detail. The STARGazer data-processing software is used for neutron time-of-flight single-crystal diffraction data collected using the IBARAKI Biological Crystal Diffractometer.

Accepted 22 August 2018

High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design

Crystal structures of the individual D1 and D2 domains of human protein tyrosine phosphatase epsilon (PTP∊) were determined at 1.76 and 2.27 Å resolution, respectively. A microarray-based assay was developed to identify inhibitors of the catalytically active PTP∊ D1 domain by high-throughput screening.

Accepted 20 August 2018

Structure of VDAC-tethered bilayer lipid membranes determined using neutron reflectivity

Using neutron reflectivity, we provide a comprehensive structural characterization of each step in the formation of a protein-tethered bilayer lipid membrane. We report relevant physical parameters of self-assembled monolayers, surface-captured detergent-stabilized protein, and the bilayer lipid membrane reconstituted by dialysis around the surface-captured tethering proteins.

Accepted 16 August 2018

Crystallography on a chip – without the chip: sheet-on-sheet sandwich

Fixed targets or chips offer an efficient means of high-throughput microcrystal delivery for serial measurements at synchrotrons and XFELs. A low-background Mylar sandwich chip that alleviates the challenges of chip availability and crystal loading is described.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 18 September 2018

Crystal structures of two thia­zolidinone derivatives bearing a tri­chloro­methyl substituent at the 2-position

The mol­ecular conformations of the racemic title mol­ecules are almost identical. Each crystal structure features a short C—H⋯O hydrogen bond arising from the chiral carbon atom, which generates monochiral chains, although the overall structures are centrosymmetric.

Accepted 16 September 2018

Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-eth­oxy­naphthalen-1-yl)methyl­ene]-5,6,7,8-tetra­hydro­naphthalen-1-amine

The two ring systems are twisted by 51.40 (11)°. In the crystal, the mol­ecules are linked via C—H⋯π inter­actions, forming a three-dimensional framework.

Accepted 16 September 2018

Crystal structure of (E)-2-[3-(tert-but­yl)-2-hy­droxy­benzyl­idene]-N-cyclo­hexyl­hydrazine-1-carbo­thio­amide

The title compound is composed of cyclo­hexane and benzene rings connected through a hydrazinecarbo­thio­amide moiety. In the crystal, the mol­ecules are connected by N—H⋯S hydrogen bonds.

Accepted 15 September 2018

Crystal structure and Hirshfeld surface analysis of N,N′-bis­(2-nitro­phen­yl)glutaramide

The title bis-amide derivative was obtained by the reaction between glutaric acid chloride and 2-nitro­aniline. The two benzene rings are twisted by angles of 79.14 (7) and 19.02 (14)° in the two independent mol­ecules. In the crystal, amide–amide inter­actions link the mol­ecules into chains running along b-axis direction.

Accepted 15 September 2018

Crystal structures, DFT studies and UV–visible absorption spectra of two anthracenyl chalcone derivatives

In each structure, the anthracene ring system and pendant ring system are almost perpendicular to each other [dihedral angles = 75.57 (7) and 70.26 (10)°]. In the extended structures, weak N—H⋯O, C—H⋯O and C—H⋯π inter­actions influence the centrosymmetric crystal packing.

Accepted 14 September 2018

Crystal structure and Hirshfeld surface analysis of 1,2-bis­(2′,6′-diisoprop­oxy-[2,3′-bipyridin]-6-yl)benzene

The title mol­ecule adopts a helical structure, in which two 2,3′-bipyridyl units are twisted up and down relative to the plane of the central benzene ring. Weak inter­molecular C—H⋯π inter­actions lead to formation of a two-dimensional supra­molecular network. Hirshfeld surface analysis indicates that the mol­ecular packing in the title compound is mainly dominated by inter­molecular H⋯H and H⋯C/C⋯H inter­actions.

Accepted 10 September 2018

Crystal structures of the solvent-free and ethanol disolvate forms of 2,3,5,6,2′,3′,5′,6′-octa­fluoro-4,4′-azinodi­benzoic acid exemplifying self-stabilized azo­benzene cis-configurations

The synthesis and the crystal structure of cis-2,3,5,6,2′,3′,5′,6′-octa­fluoro-4,4′-azinodi­benzoic acid with and without residual ethanol are reported.

Accepted 3 September 2018

The crystal structure of bis­{3,5-di­fluoro-2-[4-(2,4,6-tri­methyl­phen­yl)pyridin-2-yl]phen­yl}(picolinato)iridium(III) and its 4-tert-butyl­pyridin-2-yl analogue

The crystal structures of two blue-emitting iridium(III) cyclo­metallates were determined and related to the photophysical properties of the complexes.

Accepted 30 August 2018

Crystal structure and synthesis of 3-(1H-pyrrol-2-yl)-1-(thio­phen-2-yl)propanone

The mol­ecule is essentially planar with a maximum deviation of 0.085 Å from the mean plane through all non-H atoms. In the crystal, N—H⋯O hydrogen bonds involving the pyrrole amine and the ketone carbonyl O atoms link the mol­ecules into [100] ribbons which form offset stacks along the b axis.

Accepted 23 August 2018

Crystal structure and Hirshfeld surface analysis of (E)-4-{[(1,5-di­methyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)imino]­meth­yl}phenyl 4-nitro­benzene­sulfonate

The title compound is a Schiff base including an anti­pyrine unit and a sulfonyl group, and has an E configuration about the C=N bond. The central benzene ring makes dihedral angles of 11.10 (11), 59.62 (13) and 57.60 (13)° with the pyrazole ring, the nitro­benzene ring and the terminal phenyl ring, respectively.

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Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 15 September 2018

X-ray crystallographic analysis of the catalytic domain of Paenibacillus glycanilyticus α-1,3-glucanase FH1 overexpressed in Brevibacillus choshinensis

The catalytic domain of α-1,3-glucanase FH1 from Paenibacillus glycanilyticusFH11 was expressed, purified, and crystallized by the sitting-drop vapor-diffusion method. Diffraction data were collected to a resolution of 1.6 Å.

Accepted 13 September 2018

High-resolution structures of human indole­amine 2,3-dioxygenase inhibitor complexes in a new crystal form

New crystal forms of human indoleamine dioxygenase (IDO1) have been used to determine structures of inhibitor and substrate complexes at high resolution.

Accepted 13 September 2018

Crystal structures and kinetics of N-acetyl­neuraminate lyase from Fusobacterium nucleatum

Structure of N-acetyl-neuraminic D-acid lyase in the ligand free form and the covalent Schiff-base adduct are reported. The structure and kinetic data reveal the conserved nature of these proteins among Gram-negative bacteria.

Accepted 13 September 2018

Structure of undecaprenyl pyrophosphate synthase from Acinetobacter baumannii


Accepted 12 September 2018

Crystal structures of the N-terminal domain of the Staphylococcus aureus DEAD-box RNA helicase CshA and of its complex with AMP

Crystal structures of the RecA-like domain 1 of S. aureus CshA (SaCshA) and its complex with AMP are reported; SaCshA shares a highly conserved ATP-binding mechanism with other DEAD-box RNA helicases

Accepted 29 August 2018

The novel metallo-β-lactamase PNGM-1 from a deep-sea sediment metagenome: crystallization and X-ray crystallographic analysis

Metallo-β-lactamases (MBLs) may hydrolyze the β-lactam rings of antibiotics. PNGM-1 is a subclass B3 deep-sea sediment MBL that predates the antibiotic era. Crystals of native and selenomethionine-substituted PNGM-1 diffracted to 2.1 and 2.3 Å resolution, respectively. They belonged to space group P21 and probably contain 6–10 molecules in the crystallographic asymmetric unit.

Accepted 23 August 2018

Crystal structure of mutant carboxypeptidase T from Thermoactinomyces vulgaris with an implanted S1′ subsite from pancreatic carboxypeptidase B

A mutant of carboxypeptidase T (CPT) has been generated in which the amino-acids of the S1′ subsite are substituted by the corresponding residues from pancreatic carboxypeptidase B (CPB). The mutant enzyme retained the broad selectivity of wild-type CPT. A comparison of the structures of CPT, the mutant and CPB showed that the S1′ subsite has not been distorted by the mutagenesis and adequately reproduces the structure of the CPB S1′ subsite, but differs from CPB in substrate selectivity.

Accepted 22 August 2018

Structure of glyoxysomal malate de­hydrogenase (MDH3) from Saccharomyces cerevisiae

The crystal structure of glyoxysomal malate dehydrogenase (MDH3) from Saccharomyces cerevisiae was determined at 2.1 Å resolution in complex with NAD+ and oxaloacetate. The structure of the active-site loop in MDH3 differed from those of mitochondrial and cytosolic malate dehydrogenases.

Accepted 20 August 2018

Conformational changes on substrate binding revealed by structures of Methylobacterium extorquens malate de­hydrogenase

Crystal structures of apo malate dehydrogenase (MDH) from Methylobacterium extorquens, MDH bound to NAD+, and MDH with oxaloacetate and ADP-ribose revealed conformational changes, closing the active site upon coenzyme and substrate binding. In the ternary complex, His284 is in position to donate a proton in the formation of (2S)-malate.

Accepted 19 August 2018

X-ray structure of Arthrobacter globiformis M30 ketose 3-epimerase for the production of D-allulose from D-fructose

The crystal structure of A. globiformis M30 ketose 3-epimerase was determined at 1.96 Å resolution.

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Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 13 September 2018

A prototype handheld X-ray diffraction instrument

Energy-dispersive X-ray diffraction implemented in a back-reflection geometry has unique characteristics, particularly insensitivity to sample morphology. The potential to develop a handheld X-ray diffraction instrument based on this technique is explored with the help of a prototype instrument adapted from a handheld X-ray fluorescence device.

Accepted 12 September 2018

EwaldSphere – an interactive approach to visualizing the Ewald sphere construction

EwaldSphere is a Microsoft Windows program that simulates a small-molecule X-ray diffractometer, as well as the normally invisible components of the diffraction process. The program is designed mainly for teaching the basic concepts of diffraction by allowing the user to explore a three-dimensional model of the Ewald sphere construction.

Accepted 7 September 2018

Crystallographic shelves: space-group hierarchy explained

The classification of space groups into types, classes, systems and families is explained.

Accepted 6 September 2018

Nanodomains and local structure in ternary alkaline-earth hexaborides

Local symmetry reduction in several ternary metal hexaborides is shown through X-ray total scattering, Raman spectroscopy and high-resolution transmission electron microscopy.

Accepted 30 August 2018

xINTERPDF: a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data

A new software program, xINTERPDF, that analyzes the intermolecular correlations in organic compounds via measured X-ray total scattering data is described.

Accepted 28 August 2018

Structure of crystallized particles in sputter-deposited amorphous germanium films

The structure of crystalline particles of submicrometre size formed in an amorphous thin-film matrix by electron irradiation has been re-analysed. It is found that the unusual diffraction patterns observed in earlier reports, which suggested a hexagonal structure, can be explained by the standard diamond cubic structure but with a complex microstructure: fine twins and dense stacking faults on {111} planes. High-resolution lattice images support this interpretation.

Accepted 23 August 2018

reductus: a stateless Python data reduction service with a browser frontend

A web-based flexible scientific data reduction system is presented, which accesses published data stores and transforms raw measurements into interpretable data through dataflow diagrams that are converted to advanced calculations on a Python3 backend; the results are returned in real time through the web interface. The application was developed for handling neutron and X-ray reflectometry results at a user facility.

Accepted 15 August 2018

Differential evolution and Markov chain Monte Carlo analyses of layer disorder in nanosheet ensembles using total scattering

The structure of a hypothetical layer ensemble with stacking disorder is globally refined from simulated pair distribution function (PDF) data using hierarchically constrained models, highlighting the availability of interlayer atomic correlations within the PDF – information that is often non-trivial to obtain from powder diffraction data.

Accepted 18 July 2018

AstroEBSD: exploring new space in pattern indexing with methods launched from an astronomical approach

A method to automatically index electron backscatter diffraction patterns is introduced and demonstrated with dynamical diffraction simulations and experimental patterns.
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 17 September 2018

Flexible sample cell for real-time GISAXS, GIWAXS and XRR: design and construction

A description of a flexible sample cell for time-resolved grazing-incidence X-ray scattering and X-ray reflectivity measurements is presented. The cell is especially designed for studying drying kinetics, solvent vapor annealing and hydration processes.

Accepted 16 September 2018

Synchrotron radiation loss of a laser accelerator based on inverse electron cyclo­tron resonance maser


Accepted 7 September 2018

Ultra-low temperature device dedicated to soft X-ray magnetic circular dichroism experiments


Accepted 7 September 2018

Rocking curve and spatial coherence properties of a long X-ray compound refractive lens

The theory of a long set of X-ray compound refractive lenses is developed further. The rocking curve and spatial coherence properties are calculated in the general case of a long compound refractive lens by means of recurrence relations. Coincidence with experimental results is achieved.

Accepted 6 September 2018

Experimental feasibility of dual-energy computed tomography based on the Thomson scattering X-ray source


Accepted 4 September 2018

Implications of X-ray beam profiles on qualitative and qu­antitative synchrotron micro-focus X-ray fluorescence microscopy

The presence of image artefacts within synchrotron-radiation X-ray-fluorescence microscopy is reported here. These artefacts can be attributed to the profile of the X-ray beam; two correction methods have been developed to improve qualitative and quantitative synchrotron radiation X-ray fluorescence and are presented here.

Accepted 3 September 2018

Rigorous calculations and synchrotron radiation measurements of diffraction efficiencies for tender X-ray lamellar gratings: conical versus classical diffraction


Accepted 28 August 2018

Responsive alignment for X-ray tomography beamlines

A method to automatically align the angular orientation and linear position of the rotation axis in a tomography setup that correlates image features from different X-ray projections is presented.


Accepted 23 August 2018

Ultrahigh-vacuum organic molecular-beam deposition system for in situ growth and characterization


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Journal logoIUCrData
IUCrData

Accepted 18 September 2018

2-(4-Amino­phen­yl)-3-[3,4-bis­(pyridin-2-ylmeth­oxy)phen­yl]acrylo­nitrile

The crystal structure of C27H22N4O2 is characterized by N—H⋯N hydrogen bonds connecting the mol­ecules into zigzag chains running along the b-axis direction.

Accepted 18 September 2018

3-Acetyl-7-(2-morpholin-4-yl-eth­oxy)-chromen-2-one

The morpholine ring of the title compound adopts a chair conformation with the exocyclic N—C bond in an equatorial orientation.

Accepted 18 September 2018

(Z)-2-(4-Nitro­phen­yl)-3-(4-(pyridin-4-ylmeth­oxy)phen­yl)acrylo­nitrile

The crystal structure the title compound has a two-dimensional layer structure.

Accepted 18 September 2018

2-(2-Fluoro­phen­yl)-3-hy­droxy-4H-chromen-4-one

The synthesis and crystal structure of a biologically important pharmacophore containing flavonol is reported.

Accepted 17 September 2018

Revision of the crystal structure of `bis­(glycine) squaric acid'

Re-refinement of the crystal structure against original diffraction data after correct H atom placement proves that `bis­(glycine) squaric acid' is in fact the previously reported diglycinium squarate.

Accepted 14 September 2018

A dibenzo­furan derivative: 2-(pent­yloxy)dibenzo[b,d]furan

The title compound crystallizes in two-dimensional sheets in which 2-(pent­yloxy)dibenzo[b,d]furan mol­ecules are arranged in a head-to-head and tail-to-tail fashion that enables hydro­phobic inter­actions between fully extended 2-pent­oxy chains and π–π stacking between dibenzo­furan rings in adjacent rings.

Accepted 12 September 2018

cis-Bromido­bis­(ethyl­ene-1,2-di­amine)(2-methyl­propan-1-amine)­cobalt(III) dibromide

The title compound, is a cobalt(III) dibromide complex having two (ethyl­ene-1,2-di­amine) ligands coordinating cis to each other.

Accepted 11 September 2018

Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate

The fused triazolo­pyrimidine ring system of the title mol­ecule is planar with the pent-4-enoate substituent nearly orthogonal to it. In the crystal, inversion-related C—H⋯O hydrogen bonds form dimers which are linked into chains extending along the a-axis direction by inversion-related C—H⋯π(ring) inter­actions.

Accepted 5 September 2018

L-Histidine hydro­iodide

The title compound, C6H10N3O2+·I, contains a protonated L-histidine mol­ecule as cation and an iodine anion. The crystal packing is controlled by inter­molecular N—H⋯O and N—H⋯I hydrogen bonds.

Accepted 5 September 2018

8,9-Di­meth­oxy­benzo[b]naphtho­[2,3-d]thio­phene

The fused ring system in 8,9-di­meth­oxy­benzo[b]naphtho­[2,3-d]thio­phene is almost planar.

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