forthcoming articles

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

Accepted 15 November 2018

Robust manipulation of magnetism in LaAO3/BaTiO3 (A = Fe, Mn, and Cr) superlattices by ferroelectric polarization

Robust control of magnetism in LaAO3/BaTiO3 (A = Fe, Mn, Cr) perovskite superlattices is realized. Not only magnetism switching but also spin polarized 2D electron gas are created by switching of the polarization. We demonstrate a powerful scheme to realize robust control of both magnetism and 2D electron gas. Our work points the direction of the further development of multiferroic field.

Accepted 14 November 2018

K-paracelsian (KAlSi3O8*H2O) and identification of a simple building scheme of dense double-crankshaft zeolite topologies

Synthesis and structure refinement of a dense zeolite with a one-dimensional channel system.

Accepted 7 November 2018

Structure model of -Al2O3based on planar defects

The defect structure of γ-Al2O3produced from boehmite was described with the aid of antiphase and rotational boundaries. The kind of the structure defects was concluded from the selected area electron diffraction patterns. The defect density was quantified from the anisotropic broadening of diffraction lines in powder X-ray diffraction patterns using a computer routine based on the Debye scattering equation.

Accepted 6 November 2018

Framework disorder and effects on selective hysteretic sorption of a T-shaped azole-based metal–organic framework

Framework (pore) disorder effects on gas sorption of azole-based isoreticular Cu(II) MOFs with rtl topology and characteristic 1D tubular pore channels are investigated for the first time.

Accepted 23 October 2018

Incommensurate structures of the [CH3NH3][Co(COOH)3] compound

The temperature evolution of [CH3NH3][Co(COOH)3] on a single crystal and the crystal structure determination of intermediate incommensurate phases of [CH3NH3][Co(COOH)3] by means of neutron diffraction are presented.

Accepted 19 October 2018

Computational design of symmetrical eight-bladed β-propeller proteins

Two artificial β-propeller proteins with eight identical blades were designed, purified and crystallized. X-ray crystallography confirmed the perfectly symmetrical structures of these highly stable proteins.

Accepted 16 October 2018

Direct air capture of CO­2 – topological analysis of the experimental electron density (QTAIM) of the highly insoluble carbonate salt of 2,6-pyridine-bis­(imino­guanidine), (PyBIGH2)(CO3)(H2O)4

Low-temperature X-ray and neutron diffraction experiments are used to characterize the electron-density distribution and intermolecular interactions in the insoluble carbonate salt of 2,6-pyridine-bis­(imino­guanidine), a potential CO2 sequestering agent. The importance of the hydrogen bonding ability of the cation to the anion–water structure is discussed.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 5 November 2018

Anomalous small viral shells and simplest polyhedra with icosahedral symmetry: the rhombic triacontahedron case

The symmetry of the capsomers forming a viral shell determines the polyhedron underlying the shell structure. If the capsid is self-assembled from dimers, this is the rhombic triacontahedron with 30 equivalent rhombic faces.

Accepted 5 November 2018

Rotational switches in the two-dimensional fullerene quasicrystal

Local potential differences between the 36 and the vertex configuration are identified within a two-dimensional dodecagonal fullerene monolayer. In a local area of the 8/3 approximant rotational switching fullerenes in 36 vertex sites are revealed by scanning tunneling microscopy.

Accepted 5 November 2018

Ultrafast calculation of diffuse scattering from atomistic models

Accepted 2 November 2018

Hyperuniformity and anti-hyperuniformity in one-dimensional substitution tilings

This work examines the long-wavelength scaling properties of self-similar substitution tilings, placing them in their hyperuniformity classes. Quasiperiodic, non-PV (Pisot–Vijayaraghavan number) and limit-periodic examples are analyzed. Novel behavior is demonstrated for certain limit-periodic cases.

Accepted 31 October 2018

Ab initio phasing of the diffraction of crystals with translational disorder

This article reports on the combined use of Bragg reflections and diffuse scatter for structure determination in crystallography.

Accepted 31 October 2018

Selling reduction versus Niggli reduction for crystallographic lattices

The unit-cell reduction described by Selling and used by Delone (Delaunay) is explained in a simple form.

Accepted 14 October 2018

A coloring book approach to finding coordination sequences

This article presents a simple method for finding formulas for coordination sequences, based on coloring the underlying graph according to certain rules. It is illustrated by applying it to several uniform tilings and their duals.

Accepted 5 October 2018

Nonlinear optical organic–inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(o-chloro­anilinium nitrate)

This work addresses the structure–property relationship of an interesting organic–inorganic material. The structural investigation is coupled with Hirshfeld surface analysis to examine the nonlinear optical properties.

Accepted 4 October 2018

Determination of stacking ordering in disordered close-packed structures from pairwise correlation functions

It is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures using a simulated annealing procedure. The robustness of the procedure is tested with synthetic data, followed by an experimental example.

Accepted 2 October 2018

k-isocoronal tilings

This paper presents a method to determine planar edge-to-edge k-isocoronal tilings – tilings whose vertex coronae form k orbits or k transitivity classes under the action of the symmetry group.

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Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 14 November 2018

Structural complexity of natural uranyl sulfates Structural complexity of natural uranyl sulfates

Abstract Complexity of the crystal structure, which can be measured as the amount of Shannon information per atom or per unit cell, is the result of various factors contribution, such as topological complexity, superstructure, hydration state, etc. The idealized (topological) symmetry of the structural units of the large and highly diverse group of uranyl sulfate minerals was determined and the concept of ladder diagrams was applied in order to quantify the particular contributions to the complexity values of the whole structures. Abstract Complexity of the crystal structure, which can be measured as the amount of Shannon information per atom or per unit cell, is the result of various factors contribution, such as topological complexity, superstructure, hydration state, etc. The idealized (topological) symmetry of the structural units of the large and highly diverse group of uranyl sulfate minerals was determined and the concept of ladder diagrams was applied in order to quantify the particular contributions to the complexity values of the whole structures.

Accepted 8 November 2018

A proposal for coherent nomenclature of multi-component crystals

This article presents a new, systematic, unambiguous and unified nomenclature applicable for co-crystals and other multi-component solid materials.

Accepted 6 November 2018

SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

We introduce the new software tool softBV for rapid prediction of migration barriers, attempt frequencies, conductivities and surface energies in structure models of solids utilizing our bond valence-based adaptable forcefield.

Accepted 2 November 2018

Study of stacking interactions between two neutral tetra­thia­fulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

Stacking interactions in which two TTF molecules are displaced along the longer C2 axis of molecule are dominant in crystal structures. The most frequent geometry has the strongest stacking interaction (-9.96 kcal/mol), calculated at very accurate CCSD(T)/CBS level. The other frequent geometries in crystal structures are also similar to very stable geometries of the minima at calculated potential energy curves.

Accepted 1 November 2018

Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hy­droxy­phenyl)­imidazo[1,2-a]pyridines and 1,2-phenyl­enediboronic acid

Three new blue-luminescent complexes of selected 2-(2'-hy­droxy­phenyl)­imidazo[1,2-a]pyridines and 1,2-phenyl­enediboronic acid are reported and characterized structurally, spectroscopically and computationally, as well as discussed in the literature context.

Accepted 22 October 2018

Structure factors and charge-density study of diamond at 800 K

The structure factors of diamond at 800 K at sin θ/λ > 2.2 Å−1 were determined from multiple overlaid powder profiles. Data correction was essential to extract the Bragg intensities of the weak reflections. The quality of the final charge density determined at 800 K was nearly comparable with that of room-temperature data.

Accepted 22 October 2018

Positive and negative monoclinic deformation of corundum-type trigonal crystal structures of M2O3 metal oxides

Synchrotron radiation powder diffraction studies of selected M2O3 oxides with nominal corundum-type trigonal structure show two types of monoclinic distortions at ambient conditions. `Positive' monoclinic distortion in Ti2O3, V2O3, Cr2O3 and `negative' monoclinic distortion in Al2O3, α-Fe2O3 are discussed in the context of a possible metal–metal bond as suggested in the literature.

Accepted 22 October 2018

Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study

Accepted 18 October 2018

Understanding geology through crystal engineering: coordination complexes, coordination polymers and metal–organic frameworks as minerals

Accepted 13 October 2018

A crystallographic excursion in the extraordinary world of minerals: the case of Cu- and Ag-rich sulfosalts

The structural behavior of copper and silver in selected natural sulfosalts where these elements play a major role is reviewed.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 12 November 2018

Computational Chemistry

Accepted 12 November 2018

Low-dimensional bis­muth(III) iodide hybrid material with high activity for the fast removal of rhodamine B

The lead-free perovskite-type compound tetra­kis­(1,2,3-tri­methyl­imidazolium) di-μ3-iodido-tetra-μ2-iododo-deca­iodido­tetra­bis­muth(III), (C6H11N2)4[Bi4I16], has been successfully synthesized by a simple solvothermal method. It exhibits a zero-dimensional tetra­meric structure, including edge-sharing [Bi4I16]4− distorted octa­hedra. The band gap with 2.0 eV is close to that of (NH4)3[Bi2I9].

Accepted 11 November 2018

Mixed natural aryl­olefin–quinoline platinum(II) complexes: synthesis, structural characterization and in vitro cytotoxicity studies

The syntheses and structures of five new platinum(II) complexes bearing (iso)propyl eugenoxyacetate and quinolines are presented, as well as their in vitro cytotoxicity on four human cancer cell lines.

Accepted 9 November 2018

Synthesis, spectroscopic characterization, and mol­ecular and supra­molecular structures of chloro–formyl steroids as precursors for hybrid heterosteroids

Two new steroids containing chloro and formyl substituents in ring A have been synthesized from ketosteroid precursors using the Vilsmeier reaction and characterized spectroscopically, and the crystal structures of three such compounds have been determined. When the fusion between rings A and B is trans, 3-chloro-2-formyl products are formed, but when this ring fusion is cis, a 3-chloro-4-formyl product is formed.

Accepted 7 November 2018

Structures and phase transition of three isomers of 1-phenyl­indolin-2-one derivatives: 6-chloro-1-phenyl­indolin-2-one, 4-chloro-1-phenyl­indolin-2-one and 1-(3-chloro­phen­yl)indolin-2-one

Among the structures of three isomers, the 6-chloro-1-phenyl­indolin-2-one crystal exhibits a phase transition from the monoclinic space group P21/c at 295 K to triclinic P\overline{1} at 90 K, which may be associated with the oscillation-frozen of the phenyl group of the mol­ecule.

Accepted 29 October 2018

Comparison of computationally cheap methods for providing insight into the crystal packing of highly bromo­methyl­ated azo­benzenes

Various computationally cheap tools are applied to five bromo­methyl­ated azo­benzene derivatives in order to provide insight into their crystal packing arrangements. The procedures and caveats for the various tools are discussed in detail. We find a surprising lack of halogen–halogen inter­actions in the structures.

Accepted 16 October 2018

The structures of benzimidazole derivatives and their potential as tuberculostatics

Searches for new tuberculostatics are important considering the occurrence of drug-resistant strains of Mycobacterium tuberculosis. The structures of two benzimidazoles – potentially tuberculostatic compounds – were determined by X-ray diffraction.

Accepted 11 October 2018

Crystal structure of the layered arsenide Rb3Cu3As2

The new ternary arsenide Rb3Cu3As2 is isotypic with K3Cu3P2. The structure features layers of inter­linked CuAs2 linear moieties.

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.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 13 November 2018

Biochemical characterization of Mycobacterium tuberculosis LexA and structural studies on its C-terminal segment

LexA, involved in SOS response, from Mycobacterium tuberculosis, and its mutants have been biochemically characterized and the structures of their catalytic segment determined.

Accepted 13 November 2018

Seeding from silica-reinforced lysozyme crystals for neutron crystallography

Lysozyme crystals grown in silica were reinforced by the incorporation of 100% of the gel, qualifying them as the best source of seeds for growing large crystals for NMX.

Accepted 9 November 2018

Biological Small-Angle Scattering: Theory and Practice

Biological Small-Angle Scattering: Theory and Practice by Eaton E. Lattman, Thomas D. Grant and Edward H. Snell is reviewed.

Accepted 6 November 2018

Choosing your (Friedel) mates wisely: grouping data sets to improve anomalous signal

Merging statistics are evaluated in multi crystal SAD and used to optimized the anomalous signal.

Accepted 5 November 2018

Sample delivery for serial crystallography at FELs and synchrotrons

Current developments and challenges for serial sample delivery at synchrotrons and XFELs are reviewed, including the new MHz repetition rate machines, with emphasis on liquid injection and high viscosity extrusion.

Accepted 2 November 2018

Utilizing guanine-coordinated Zn2+ ions to determine DNA crystal structures by SAD

Guanine N7–Zn2+ coordination served as a basis for the determination of three DNA crystal structures using zinc SAD. This method is likely to be broadly applicable to the experimental determination of the crystal structures of nucleic acids.

Accepted 30 October 2018

Structure of ISG15 from the bat species Myotis davidii and the impact of interdomain ISG15 interactions on viral protein engagement

The structure of interferon-stimulated gene product 15 (ISG15) from bat Myotis davidii, was elucidated to 1.37 A. Structural comparison of this ISG15 originating from a species of vesper bat endemic to China with that from mouse and human illuminates a conserved hydro­phobic interface between ISG15's ubiquitin-like domains. The importance of this interaction was probed for its influence on ISG15 engagement by a papain-like viral deISGylase using isothermal titration calorimetry.

Accepted 27 October 2018

Iron–sulfur clusters have no right angles

A set of restraints for an iron–sulfur cluster based on small-molecule structures was generated and tested in structure refinement. Additionally, the small-molecule structures also provided bond and angle restraints for linking the cluster to the coordinating cysteine residues.

Accepted 22 October 2018

Structure and oligomerization state of the C-terminal region of the Middle East respiratory syndrome coronavirus nucleoprotein

The X-ray structure and SAXS analysis of the C-terminal domain of the nucleocapsid from Middle East respiratory syndrome coronavirus, an emerging virus, are reported.

Accepted 21 October 2018

The structure of the AliC GH13 α-amylase from Ali­cyclobacillus sp. reveals the accommodation of starch branching points in the α-amylase family

In the light of NMR data on product profiles, the structure of an Alicyclobacillus sp. CAZy family GH13 α-amylase highlights the accommodation of branch points in the α-amylase active centre.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 15 November 2018

The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4′-functionalized terpyridine cations with [ZnCl4]2− as counter-ion.

We report herein the synthesis, crystallographic analysis and a study of the non-covalent inter­actions observed in the new 4′-substituted terpyridine-based derivative bis­[4′-(isoquinolin-2-ium-4-yl)-4,2′:6′,4′′-terpyridine-1,1′′-diium] tris-[tetra­chlorido­zincate(II)]. The compound is similar in its formulation to the recently reported 2,2′:6′,2′′ terpyridinium analogue, although rather different and much simpler in its structural features, mainly in the number and type of non-covalent inter­actions present, as well as in the supra­molecular structure they define.

Accepted 15 November 2018

Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine

The nine-membered ring system of the title compound is essentially planar. In the crystal, mol­ecules are linked via C—HTrz⋯NTrz and C—HPyrm⋯NTrz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C—HPyrm⋯NPyrm hydrogen bonds to form layers parallel to (\overline{1}02). The layers are further connected by π–π-stacking inter­actions between the nine-membered ring system, forming oblique stacks along the a-axis direction.

Accepted 15 November 2018

Crystal structure and Hirshfeld surface analysis of (E)-N′-[4-(piperidin-1-yl)benzyl­idene]aryl­sulfono­hydrazides

New Schiff bases containing piperidine and aryl­sulfono­hydrazide moieties have been synthesized, characterized and their crystal structures determined to study the effect of substituents on the structural parameters. Their crystal structures are stabilized by N—H⋯O, C—H⋯O and O—H⋯O inter­actions. Two-dimensional fingerprint plots show that the largest contributions come from H⋯H inter­actions.

Accepted 14 November 2018

A new co-crystal dinuclear/trinuclear ZnII–ZnII/ZnII–SmIII–ZnII complex with a salen-type Schiff base ligand

In the penta­nuclear title complex, [SmZn2(C22H18N2O4)2(NCS)2(C3H7NO)2][Zn2(C22H18N2O4)(NCS)3]·C3H7NO·0.32H2O, a dinuclear unit and a trinuclear unit co-exist. In the crystal, the trinuclear cationic units and dinuclear anionic units are assembled into infinite layers.

Accepted 14 November 2018

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetra­kis­(4-fluoro­phen­yl)-9-oxa-1,5-di­aza­tri­cyclo­[]undeca­ne

The compound, prepared by the NaBH4 reduction of 4,8,9,10-tetra­kis­(4-fluoro­phen­yl)-1,3-di­aza­adamantan-6-one in chloro­form and ethanol as solvent, crystallizes in the monoclinic space group P21/n with four mol­ecules in the unit cell.

Accepted 14 November 2018

A one-dimensional iodido-bridged PtII/PtIV mixed-valence complex cation with a hydrogen sulfate counter-anion

Straight ⋯I—PtIV—I⋯PtII⋯ chains are observed in the mixed-valent title salt. Extensive hydrogen bonding involving the amino groups, hydrogen sulfate counter-anions and water mol­ecules of crystallization stabilizes the crystal packing.

Accepted 9 November 2018

Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)meth­yl]-3-methyl-1,2-di­hydro­quinoxalin-2-one

The title compound is built up from a planar quinoxalinone ring system linked through a methyl­ene bridge to a 1,2,3-triazole ring, which is inclined by 67.09 (4)° to the quinoxalinone ring plane.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 15 November 2018

The structure of Mycobacterium tuberculosis HtrA reveals an autoregulatory mechanism

The crystal structure of M. tuberculosis HtrA reveals a conformational arrangement that is consistent with regulated catalytic activity. The structural data thus suggests that unlike other HtrA paralogues, this essential membrane associated protease is unlikely to be constitutively active to perform housekeeping functions.

Accepted 12 November 2018

The X-ray crystal structure of human endothelin-1, a polypeptide hormone regulator of blood pressure

The structure of endothelin in the unbound state has been determined using X-ray diffraction data collected in 1992. The crystals exhibit higher symmetry than is, in fact, present, and they are significantly twinned. There is a dimer containing a pseudo twofold axis in the asymmetric unit

Accepted 10 November 2018

Structures of endo-1,5-α-L-arabinanase mutants from Bacillus thermodenitrificans TS-3 in complex with arabino-oligosaccharide

Crystal structures of D27A and D147N mutants of the endo-1,5-α-L-arabinanase ABN-TS from B. thermodenitrificans TS-3 were determined in complex with arabinohexaose.

Accepted 7 November 2018

Crystal structure of DmoA from Hyphomicrobium sulfonivorans

The crystal structure of a dimethylsulfide monooxygenase from H. sulfonivorans has been solved and a comparison with its structural homologues reveals that it has a different substrate-binding pocket.

Accepted 5 November 2018

Structural studies of a glycoside hydrolase family 3 β-glucosidase from the model fungus Neurospora crassa

The glycoside hydrolase family 3 β-glucosidase Cel3A from N. crassa (NcCel3A) is highly specific for cellobiose. The crystal structure of NcCel3A has been solved to 2.25 Å resolution. The structure is a dimer and exhibits a high degree of N-glycosylation.

Accepted 29 October 2018

Neutron and X-ray crystal structures of Lactobacillus brevis alcohol de­hydrogenase reveal new insights into hydrogen-bonding pathways

Large single crystals of the alcohol dehydrogenase from L. brevis were generated, thus enabling neutron diffraction experiments to be performed for the first time with this protein. The obtained neutron structure revealed new details of the hydrogen-bonding network and provided new insights into the reasons why divalent magnesium or manganese ions are necessary for its activity.

Accepted 26 October 2018

Survey of the analysis of continuous conformational variability of biological macromolecules by electron microscopy

In this paper, the existing image-processing approaches in electron microscopy to analyze continuous conformational changes of biological macromolecules are reviewed.

Accepted 26 October 2018

Visualization of biological macromolecules at near atomic resolution: cryo-electron microscopy comes of age

Transformational advances in transmission electron microscopy at cryogenic temperature (cryo-EM) is enabling atomic level insight into the 3-dimensional structure and therefore function of biological macromolecules in solution. Contemporary cryo-EM promises to resolve problems in structural biology that were intractable just a few years ago.

Accepted 3 October 2018

On cross-correlations, averages and noise in electron microscopy

The influence of noise on cross-correlations is revisited. Equations are provided describing the influence of noise on the cross-correlations between single images and averaged images and between averaged images.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 6 November 2018

Crystallographic anisotropy in surface properties of brass and its dependence on the electron work function

This study demonstrates a novel probing parameter, electron work function, for surface analysis and its correlation with the dependence of surface properties on crystallographic orientation.

Accepted 2 November 2018

Sharing powder diffraction raw data: challenges and benefits

Powder diffraction data sharing is coming. A discussion about which raw data should be shared is triggered.

Accepted 31 October 2018

Misfit dislocations between boron-doped homoepitaxial films and diamond substrates studied by X-ray diffraction topography

Limited X-ray and section topography have been used to characterize defects in both boron-doped homoepitaxial films and high-pressure high-temperature 1b (001) diamond substrates. Lattice mismatch generates, at the interface, two orthogonal systems of misfit dislocations in the form of half-loops propagating from the interface defects, particularly threading dislocations and growth sector boundaries.

Accepted 29 October 2018

Calibration of the Suanni small-angle neutron scattering instrument at the China Mianyang Research Reactor

Accepted 26 October 2018

High-throughput continuous rotation electron diffraction data acquisition via software automation

A semi-automated routine for continuous rotation electron diffraction has been developed, enabling high-throughput data collection. Serial electron crystallography combined with a deep convolutional network are used to screen for suitable crystals.

Accepted 22 October 2018

Which glue to choose? A neutron scattering study of various adhesive materials and their effect on background scattering

This study investigates the neutron scattering signals from different adhesives that are commonly used to mount samples. The pros and cons of each glue are discussed, including when to use (or not use) each.

Accepted 16 October 2018

Combining a nine-crystal multi-analyser stage with a two-dimensional detector for high-resolution powder X-ray diffraction

The high-resolution powder diffraction setup of the ESRF ID22 beamline has been combined with a two-dimensional Pilatus3 X CdTe 300 K-W detector, offering new possibilities in terms of data handling and improving the overall performance of high-resolution powder diffraction.

Accepted 13 October 2018

Characterization of anisotropic pores and spatially oriented precipitates in sintered Mo-base alloys using small-angle neutron scattering

The present work reports a method for treating the anisotropic small-angle scattering from sintered Mo-base materials. The method yields the morphology and quantity of uniaxially deformed sinter pores and of aligned anisotropic precipitates.

Accepted 2 October 2018

In situ detection of a novel lysozyme monoclinic crystal form upon controlled relative humidity variation

Effects of relative humidity on a novel monoclinic crystal form of hen egg-white lysozyme are assessed via in situ laboratory X-ray powder diffraction.
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 10 November 2018

Dynamic adaptive X-ray optics. Part I. Time-resolved optical metrology investigation of the bending behaviour of piezoelectric bimorph deformable X-ray mirrors

The time-domain bending behaviour of piezoelectric bimorph deformable X-ray mirrors for use at synchrotron and X-ray free-electron laser sources is investigated for the first time using high-speed Fizeau interferometry. It is demonstrated that several hardware and software innovations enable the optical surface of such mirrors to be rapidly tuned and stabilized on the nanometre scale within only a few seconds.

Accepted 10 November 2018

Dynamic adaptive X-ray optics. Part II. High-speed piezoelectric bimorph deformable Kirkpatrick–Baez mirrors for rapid variation of the 2D size and shape of X-ray beams

Demonstrated here is the first simultaneous high-speed beamline operation of a pair of piezoelectric bimorph deformable Kirkpatrick–Baez mirrors for the rapid and repeatable change and stabilization of the vertical and horizontal size of a synchrotron X-ray beam within only a few seconds. This enables continuous adaptive shaping of the X-ray beam in almost real time. Such innovations could lead to a major scientific change in how deformable X-ray mirrors are used at synchrotron and X-ray free-electron laser sources.

Accepted 28 October 2018

Nanoscale mapping of internal quantum efficiency in nanowire solar cells using X-ray beam induced current

Nanofocused X-ray beam induced current (XBIC) is used to quantitatively map the spatially dependent carrier collection probability within single nanowires.

Accepted 28 October 2018

Nanoporous gold: a hierarchical and multiscale 3D test pattern for characterizing X-ray nano-tomography systems

Nanoporous gold is hereby proposed as an ideal 3D pattern for characterizing the performance of hard X-ray nano-imaging systems. While a wide range of techniques such as ptychography, holography or other forms of nano-probes will benefit from this development, here its utility is demonstrated by characterizing the transmission X-ray microscope at beamline P05, DESY, which is a full-field technique.

Accepted 28 October 2018

Thermal behavior of single-crystal scintillators for high-speed X-ray imaging

Numerical simulations have been performed to understand thermal loading of three common X-ray scintillator materials.

Accepted 26 October 2018

VMXi: a fully automated, fully remote, high-flux in situ macromolecular crystallography beamline

VMXi, a new tunable beamline dedicated to fully automatic screening and data collection from crystals in situ is reported.

Accepted 24 October 2018

Observation of the shock-induced β-Sn to b.c.t.-Sn transition using time-resolved X-ray diffraction

Accepted 23 October 2018

X-ray mirror surface figure correction with nanometre precision controlled by layer stresses simulated by FEA

A high-precision surface shape control method for hard X-ray deformable mirrors utilizing layer thermal stress is proposed. A nanometre precision can be easily achieved for the mirror shape error.

Accepted 23 October 2018

X-ray diffraction reveals blunt-force loading threshold for nanoscopic structural change in ex vivo neuronal tissues

Using X-ray diffraction of rat optic nerves ex vivo, the nanometer-scale changes in the structure of nerve myelin in direct relation to the degree of force applied were followed. Although the nerve myelin appears to return to its original structure at lesser loads, it was confirmed that a permanent change in structure occurs between 15 and 20 g (2.7 and 3.5 psi) average load.

Accepted 19 October 2018

In situ semi-qu­antitative analysis of zinc dissolution within nanoporous silicon by X-ray absorption fine-structure spectroscopy employing an X-ray compatible cell

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Journal logoIUCrData

Accepted 15 November 2018

Homopropargyl alcohol 5,5-di­phenyl­pent-2-yn-1,5-diol

In the mol­ecule of the title compound, C17H16O2, the central carbon atom has a distorted tetra­hedral geometry to a homopropargylic 2-butyn-1-ol moiety, a hy­droxy group and two phenyl substituents.

Accepted 15 November 2018

Homopropargyl alcohol 1,1-di­phenyl­but-3-yn-1-ol

The crystal structure of a functionalized homopropargylic alcohol is reported.

Accepted 14 November 2018


The crystal structure of a tris­ubstituted homopropargylic alcohol bearing a 3-(2-thio­phen­yl)propargylic group is reported.

Accepted 9 November 2018


An unusual rearrangement of spiro cage dione to tris­homocubane derivatives is reported by acid-catalysed rearrangement with the aid of BF3·OEt2 in benzene (solvent) reflux conditions. Here, the mol­ecular structure of cage mol­ecule C19H22O2 (major product) consists of five-membered rings, which adopt an envelope conformation and six-membered rings adopt a chair or boat conformation.

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