forthcoming articles

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

IUCrJ
Accepted 22 May 2018

Chlamydia protein Pgp3 studied at high resolution in a new crystal form

Pgp3, a protein implicated in the sexually transmitted disease chlamydia, is described in a new crystal structure. It comprises a three domain multi macromolecular complex, with two misaligned three fold axes, a unique challenge, something not encountered before. A specific intermolecular interaction, possibly of functional significance in receptor binding in chlamydia might allow design of a new chemotherapeutic agent against chlamydia.

Accepted 17 May 2018

Exploiting superspace to clarify vacancy and Al/Si ordering in mullite

New superspace models with different modulation amplitudes indicate that any degree of ordering, from disordered to ordered, can be observed in mullite.

Accepted 16 May 2018

Comments on `Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers'

The recent claim of structural differences between alanine enantiomers in the solid state is critically discussed.

Accepted 15 May 2018

Sr2Pt8−xAs: a layered incommensurately modulated metal with saturated resistivity

This article reports the structure-properties investigation for the new compound Sr2Pt8−xAs (x = 0.715), characterized by an incommensurately modulated structure and a temperature-independent electrical resistivity. The observation of saturated resistivity in this metallic system is described in the frame of the Mooij correlation, which originates from the aperiodic potential of the incommensurately modulated vacancies in one of the Pt positions.

Accepted 10 May 2018

Towards a practical implementation of X-ray ghost imaging with synchrotron light

The authors present a practical experimental procedure for transmission X-ray ghost imaging (XGI) using synchrotron light. The authors demonstrate the method, discuss data acquisition and analysis, and measure the point-spread function of an XGI system. The authors also discuss generalization of the methods for future experiments.

Accepted 8 May 2018

Symmetry breaking by enzyme-catalyzed epoxide hydrolysis


Accepted 3 May 2018

Monoclinic distortion, polarization rotation and piezoelectricity in the ferroelectric Na0.5Bi0.5TiO3

Time-resolved high-resolution X-ray diffraction has been implemented to investigate how monoclinic distortion in the ferroelectric Na0.5Bi0.5TiO3 responds to an external electric field. The results strongly favour the model of electric-field-induced polarization rotation and predict that even a sub-coercive electric field can change the direction of the spontaneous polarization vector by 30° or more.

Accepted 28 April 2018

Model-free reconstruction of magnetic correlations in frustrated magnets

A new method for direct quantification of magnetic correlations in frustrated magnets is developed based on analysis of neutron total scattering data.

Accepted 25 April 2018

Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions

Charge-density studies of cytosinium chloride, adeninium chloride hemihydrate and guaninium dichloride crystals based on ultra-high-resolution X-ray diffraction data and extensive theoretical calculations are presented. The studies confirm the importance of electrostatic interactions in ionic crystals and show how counterintuitive they can be for protonated nucleobases of like charge.

Accepted 24 April 2018

Identification of ions in experimental electrostatic potential maps

Cryo-EM maps are sensitive to total nuclear and electron charges of a species whereas X-ray crystallography only visualises electrons without a nuclear contribution. Cryo-EM can be used to identify charge and chemical identity.

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Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 20 May 2018

Structure evolution of hcp/ccp metal oxide interfaces in solid-state reactions

The atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages are revealed by scanning transmission electron microscopy. Partial dislocations in the hcp/ccp oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.

Accepted 17 May 2018

Reply to comments on a new theory of X-ray diffraction

The experimental evidence and explanation of the new theory in the context of a modified Ewald sphere construction.

Accepted 2 May 2018

Primitive Substitution Tilings with Rotational Symmetries

This work introduces the idea of symmetry order, which describes the rotational symmetry types of tilings in the hull of a given substitution. It also presents two substitutions giving rise to 6- and 7-fold rotation invariant tilings.

Accepted 9 April 2018

X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework

Molecular orbitals of an organic compound were successfully obtained by X-ray molecular orbital analysis. The quantum mechanical and crystallographic framework of the method is described.

Accepted 27 March 2018

A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements

A numerical method for generating shape functions of non-spherical nanoparticles for use in small-box refinements of pair distribution function data is presented and implemented on several sets of simulated and experimental data. With this approach, physically relevant size parameters for simple and complex nanoparticle shapes can be refined from the data.

Accepted 21 March 2018

Spatio-temporal symmetry – crystallographic point groups with time translations and time inversion

Spatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.

Accepted 7 March 2018

Comments on `A new theory for X-ray diffraction'


Accepted 23 February 2018

Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers

A systematic overview of the effects of common aberrations in time-of-flight neutron powder diffraction data on real-space pair distribution functions is provided, and methods and best practices to mitigate these effects are discussed.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 15 May 2018

Nollmotzite, Mg[UV(UVIO2)2O4F3]·4H2O, the first natural uranium-oxide containing fluorine

The twinned structure of the new uranium-oxide mineral was refined from the X-ray diffraction data and was found to contain fluorine and pentavalent uranium. The presence of pentavalent uranium is indicative of the reducing conditions under which the mineral formed. Nollmotzite is the first naturally occurring uranium-oxide mineral that contains fluorine.

Accepted 14 May 2018

Vanadium clusters formation in geometrically frustrated spinel oxide AlV2O4

A theory of the structural phase transition in AlV2O4 is proposed.

Accepted 13 May 2018

Hydro­phobic dipeptides: the final piece in the puzzle

The crystal structure of L-valyl-L-leucine aceto­nitrile solvate presented here completes a systematic investigation of dipeptides constructed from the five nonpolar amino acids alanine, valine, isoleucine, leucine and phenyl­alanine. The crystal packing arrangements and hydrogen-bonding preferences of this unique group of substances are reviewed.

Accepted 8 May 2018

A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate

The dehydration of the monohydrate salt of pridinol mesylate is strongly dependent on the heating rate, slow rates leading to a solid–solid process, intermediate rates to coexistence with the hydrate and faster heating to complete melting, without generation of the anhydrous solid in the water-loss process.

Accepted 2 May 2018

Jinshajiangite: structure, twinning and pseudo­symmetry

The crystal structure of jinshajiangite is revisited and corrected, with its pseudo-merohedral twinning and pseudosymmetry discussed in detail.

Accepted 1 May 2018

Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction

The solid-state structure of a star-shaped triazine compound is determined from a powder sample by exploiting the respective strengths of single-crystal electron diffraction and powder X-ray diffraction data, confirming that the symmetry of the crystal packing allows for nonlinear optical effects.

Accepted 22 April 2018

Structure of russellite (Bi2WO6): origin of ferro­electricity and the effect of the stereoactive lone electron pair on the structure

The structure of the low-temperature polar (orthorhombic) phase of russellite (Bi2WO6) was re-examined with single-crystal X-ray diffraction. The position of the stereochemically-active lone pair of electrons of bis­muth was found on a line running through the Bi sites in the b-axis direction. The ferroelectricity of the compound was ascribed to the strong tendency of bis­muth to form shorter Bi—O bonds, and this resulted in the cooperative shift of tungsten.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 17 May 2018

Structural and optical profile of a multi-functionalized 2-pyridone derivative in a crystal engineering perspective

The present work ascribed to the synthesis of a novel 2-pyridone derivative with a new synthetic route associated with profound structural and optical characteristics. The reaction mechanism is also proposed. The variety of substituents associated with the pyridone ring including its keto existence and the chloro-aromatic region cooperatively contributed to the supra­molecular architecture of the mol­ecular system. Large supra­molecular synthons are established through numerous classical and nonclassical hydrogen bonds, including other short nonbonded inter­actions qu­anti­fied from Hirshfeld surface analysis.

Accepted 15 May 2018

Scandium complexes with the tetra­phenyl­ethyl­ene and anthracene dianions

The tetra­phenyl­ethyl­ene dianion (C2Ph42−) exhibits the bis-η3-allyl coordination mode in the Sc complexes [Na(18-crown-6)(THF)2][Sc(η6-C2Ph4)2]·2(THF) and [(1,3-Ph2C5H3)Sc(η6-C2Ph4)(THF)]·0.5(toluene). NMR studies of the [Sc(C2Ph4)2] complex anion are presented. A novel scandium ate complex, [K(THF)2]2[(1,3-Ph2C5H3)2Sc2(C14H10)3]·THF, has a two-dimensional coordination polymer structure and demonstrates both the η6 and μ233 coordination modes of the anthracenide ligand.

Accepted 11 May 2018

pH-induced phase transition and crystallization of softoxometalates into polyoxometalates: a study on crystallization from colloids

Phase transition of colloidal {TEA–MoOx} SOM to crystalline {K·β-Mo8} POM depicting the pre-existence of the SOM phase in the crystallization of POMs.

Accepted 27 April 2018

An unprecedented Zr-containing polyoxometalate tetra­mer with mixed trilacunary/dilacunary keggin-type polyoxotungstate units

A novel zirconium(IV)-substituted polyoxotungstate tetra­mer has been synthesized and structurally characterized. The tetra­mer polyoxoanion consists of two dilacunary Keggin-type germanotungstate units and two trilacunary Keggin-type phospho­tungstate fragments.

Accepted 25 April 2018

Cocrystals of the antimalarial drug 11-aza­artemisinin with three alkenoic acids of 1:1 or 2:1 stoichiometry

The stoichiometry, structures and properties of cocrystals of the anti­malarial drug 11-aza­artemisinin (11-Aza) with trans-cinnamic acid (1:1 ratio), maleic acid (1:1 and 2:1 ratios) and fumaric acid (2:1 ratio) are reported. All structures involve R_{2}^{2}(8) heterosynthons between the 11-Aza lactam functionality and the alkenoic acid with short C=O⋯H—O hydrogen bonds.

Accepted 11 April 2018

Hydrogen bonding and fluorous weak inter­actions in the non-isomorphous {4,4′-bis­[(2,2,3,3-tetra­fluoro­prop­oxy)meth­yl]-2,2′-bi­pyridine-κ2N,N′}di­bromido­palladium and -platinum complexes


Accepted 13 February 2018

Thione–thiol tautomeric equilibrium in the solid state: a complementary 1H NMR/FT–IR/X-ray diffraction structure determination

The thione–thiol solid-state equilibrium in a pyrimidine derivative is analyzed and its presence confirmed through three different techniques (SCXRD, NMR and FT–IR).
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 23 May 2018

Crystal structures of two tandem malectin-like receptor kinases involved in plant reproduction

Biochemical and crystallographic characterization of different CrRLK1Ls as a first step to understand cell wall sensing and signaling mechanisms in plants.

Accepted 15 May 2018

Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM

REFMAC5 and related tools for the refinement of atomic models into cryo-EM reconstructions in CCP-EM are reviewed. An upper bound on the correlation between observed and calculated Fourier coefficients is identified, and the practical utility of map blurring/sharpening is discussed. The Divide and Conquer pipeline for refining large complexes in parallel, and ProSHADE for the identification of symmetries in a given map or coordinate set, are presented.

Accepted 14 May 2018

Crystal structure of the FAS1 domain of the hyaluronic acid receptor stabilin-2

A high resolution X-ray structure of the seventh FAS1 domain of Stab2 is presented. This structure provides the first insight into the Stab2 structure.

Accepted 14 May 2018

Introducing SEC–SANS for studies of complex self-organized biological systems

Small-angle neutron scattering is coupled with on-line size exclusion chromatography. The obtained SEC-SANS is combined with SEC-SAXS and utilized to investigate solution structures of phospholipid nanodiscs with and without membrane proteins incorporated.

Accepted 1 May 2018

Engineering glycoside hydrolase stability by the introduction of zinc binding

The engineering of metal binding into a cellulose increases its temperature stability while maintaining other catalytic properties.

Accepted 1 May 2018

Substrate selected by phage display exhibits enhanced side-chain hydrogen bonding with HIV-1 protease

We report the crystal structure of the complex between a substrate selected by phage display and the D25N variant of HIV-1 protease at a resolution of 1.1 Å. The structure has several unprecedented features, especially the formation of additional hydrogen bonds between the enzyme and the substrate.

Accepted 27 April 2018

Real-space refinement in PHENIX for cryo-EM and crystallography

A description is provided of the implementation of real-space refinement in the phenix.real_space_refine program from the PHENIX suite and its application to the re-refinement of cryo-EM-derived models.

Accepted 25 April 2018

The rise of neutron cryo-crystallography

The application of protein X-ray crystallography cryogenic data collection environments for neutron protein crystallography is discussed.

Accepted 12 April 2018

From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation

The values of anisotropic atomic displacement parameters (ADPs) that correspond to concerted motions can be obtained from refined TLS matrices analytically or numerically. The difference between the ADPs obtained using these two methods can be used to assess the results of TLS refinement.

Accepted 12 April 2018

SIMBAD: a sequence-independent molecular-replacement pipeline

SIMBAD is a sequence-independent molecular-replacement pipeline for solving difficult molecular-replacement cases where contaminants have been crystallized. It can also be used to find structurally related search models where no obvious homologue can be found through sequence-based searching.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 23 May 2018

Racemic mefloquinium chloro­difluoro­acetate: crystal structure and Hirshfeld surface analysis

The L-shaped cation in the title salt arises from a nearly orthogonal disposition of the piperidin-1-ium ring with respect to the piperidin-1-ium group. Supra­molecular chains arise in the crystal as a result of O—H⋯O and N—H⋯O hydrogen bonding.

Accepted 23 May 2018

The crystal structures of 3-O-benzyl-1,2-O-iso­propyl­idene-5-O-methane­sulfonyl-6-O-tri­phenyl­methyl-α-D-gluco­furan­ose and its azide displacement product

The effect of different leaving groups on the substitution versus elimination outcomes with C-5 D-glucose derivatives was investigated.

Accepted 19 May 2018

Crystal structures of four new iridium complexes, each containing a highly flexible carbodi­phos­phorane PCP pincer ligand

The synthesis and crystal structures of four iridium–PCP pincer complexes, each containing a highly flexible carbodi­phospho­rane PCP pincer ligand, are discussed.

Accepted 18 May 2018

The crystal structures of iron and cobalt pyridine (py)–sulfates, [Fe(SO4)(py)4]n and [Co3(SO4)3(py)11]n

The crystal structures of two first-row transition metal (Fe and Co) pyridine–sulfate complexes are presented. The compounds demonstrate infinite chains of metal pyridine units connected by bridging sulfate anions.

Accepted 17 May 2018

Crystal structure of 1-[3,5-bis­(tri­fluoro­meth­yl)phen­yl]-2-bromo­ethan-1-one

The title compound crystallizes with four mol­ecules in the unit cell (Z = 4) and one formula unit in the asymmetric unit. In the crystal, mol­ecules are linked in a head-to-tail fashion into dimers along the b-axis direction through weak C—H⋯Br and C—O⋯C(sp2)inter­actions. C—H⋯O, C—F⋯π and F⋯F inter­actions are also observed

Accepted 16 May 2018

Two N,N′-bis­(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds

The title compounds both contain a central metal atom in a distorted octa­hedral geometry coordinated equatorially by four oxygen atoms from water mol­ecules. In the MnII complex, the axial positions are occupied by a nitro­gen atom from the ligand and an oxygen atom from the sulfate anion, whereas in the CdII complex they contain two nitro­gen atoms from two different ligands and the sulfate anion only serves as the charge-balancing ion. π–π stacking between pyridine rings plays a crucial role in the mol­ecular self-assembly of the two structures.

Accepted 15 May 2018

Crystal structure of racemic 2-[(β-arabino­pyran­osyl)­sulfanyl]-4,6-di­phenylpyridine-3-carbo­nitrile

In the racemic title compound, the sulfur atom is attached equatorially to the sugar ring with unequal S—C bonds. The dihedral angles between the pyridine ring and its attached phenyl groups are 42.24 (8) and 6.37 (14)°. In the crystal, a system of classical O—H⋯O and O—H⋯(O,O) hydrogen bonds links the mol­ecules to form tube-like assemblies propagating parallel to the c-axis direction.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 23 May 2018

Structural polymorphism of the Escherichia coli poly-α-l-glutamate synthetase RimK

Two different conformations, closed and open forms, of the E. coli poly-α-L-glutamate synthetase RimK protein were determined in the complex with the ATP analogue AMP-PNP, by X-ray crystallography at 2.05 Å resolution. The structure of the RimK open form is quite unique and substantially different from the structures of its homologues.

Accepted 18 May 2018

PsEst3, a new psychrophilic esterase from the Arctic bacterium Paenibacillus sp. R4: crystallization and X-ray crystallographic analysis


Accepted 18 May 2018

PicW2 from Picea wilsonii: preparation, purification, crystallization and X-ray diffraction analysis

PicW2 is a dehydrin protein and its expression is associated with hardiness to cold. To understand the mechanism for the tolerance of low temperature, prokaryotically expressed PicW2 was purified using chitosan-affinity chromatography and gel filtration, crystallized using the vapour-diffusion method and crystallographic information was obtained by X-ray diffraction.

Accepted 16 May 2018

Structure and analysis of nucleoside diphosphate kinase from Borrelia burgdorferi prepared in a transition-state complex with ADP and vanadate moieties

Structures of B. burgdorferi nucleoside diphosphate kinase have been solved both in the native state and bound to ADP and vanadate to characterize its catalytic action. Visualization strategies and models demonstrate dynamic relationships of the enzyme and ligands, and help to define phosphate transfer by the enzyme. This reaction is important for infection within a mouse model and is a potential target for the development of therapeutics for Lyme disease.

Accepted 3 May 2018

Structural studies of the unusual metal-ion site of the GH124 endoglucanase from Ruminiclostridium thermocellum

Abstract The CAZY family GH124 endoglucanase from Ruminiclostridium thermocellum (the organism previously known as Clostridium thermocellum) contains an unusual metal-ion site featuring a covalently modified "2-oxohistidine" residue. Atomic resolution (~1 Å) 3-D analyses, in conjunction with ITC and mass-spectrometry show this metal site can accommodate a diverse array of transition-metals, all of which confer a stabilizing effect on the enzyme.

Accepted 28 April 2018

Spin ballet for sweet encounters: saturation-transfer difference NMR and X-ray crystallography complement each other in the elucidation of protein–glycan interactions

Proton-based saturation transfer difference NMR (STD-NMR) is a technique that has proven particularly useful in the elucidation of protein-glycan interactions. This article explains the method for non-NMR spectroscopists and uses a number of crystal structures of viral capsid proteins in complex with respective glycan receptors to compare findings by crystallography and STD-NMR side by side, highlighting the complementary nature of both approaches.

Accepted 27 April 2018

Conformations of the type-1 lacto-N-biose I unit in protein complex structures

Lacto-N-biose I units in the PDB were investigated. Instances and conformational features of the disaccharide in proteins and enzymes from various organisms in the PDB are reviewed.

Accepted 5 April 2018

Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2′-site binding inhibitor

A novel binding mode of a small-molecule inhibitor of human leukocyte elastase is revealed by its co-crystal structure with the enzyme. In the structure, a comparatively large part of the N-glycan chains attached to the enzyme are visible.

Accepted 23 March 2018

A perspective on structural and mechanistic aspects of protein O-fu­cosylation


Accepted 7 March 2018

Making glycoproteins a little bit sweeter with PDB_REDO

The results and challenges of carbohydrate handling in the current PDB_REDO databank are discussed.

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Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 23 May 2018

Determination of pole figure coverage for texture measurements with neutron time-of-flight diffractometers

A method to determine the coverage of a given diffraction instrument as a percentage of 2π pole figure hemisphere using the Generic Mapping Tools (GMT) and ImageJ is presented.

Accepted 14 May 2018

Microfluidic devices for small-angle neutron scattering


Accepted 8 May 2018

The rise and fall of Weber indices

A critical analysis of Weber indices is presented

Accepted 8 May 2018

The high-intensity reflectometer of the Jülich Centre for Neutron Science: MARIA

MARIA is a world class vertical sample reflectometer dedicated to the investigation of thin films in the fields of magnetism, soft matter and biology. With the elliptical vertically focusing guide and a wavelength resolution of Δλ/λ = 10%, the non-polarized flux at the sample position amounts to 1.2 × 108 n (s cm2)−1. Besides the polarized and non-polarized reflectivity mode for specular and off-specular reflectivity measurements, MARIA can also be used to carry out grazing-incidence small-angle neutron scattering investigations.

Accepted 2 May 2018

Crystallographic orientation relationships in the α→γ' martensitic transformation in a Fe-Mn-Al-Ni system

For the first time, the α→γ' martensitic-transformation orientation relationship in Fe43.5Mn34Al15Ni7.5 (at.%) shape memory alloy was experimentally well established.

Accepted 2 May 2018

Structural defects in ZnGeP2 single crystals revealed by X-Ray topography

Growth striae and dislocations are registered in a ZnGeP2 single crystal at different stages of crystal growth by the X-ray transmission topography. The full width at half maximum of rocking curves along the ZnGeP2 sample is determined by high-resolution X-Ray diffractometry, and misorientations of low-angle boundaries are registered.

Accepted 26 April 2018

Development of combined microstructure and structure characterization facility for in situ and operando studies at the Advanced Photon Source

The ultra-small-angle X-ray scattering (USAXS) facility at the Advanced Photon Source has been significantly upgraded to provide rapid USAXS scanning at high X-ray energies together with associated pinhole small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) measurements. Complete USAXS/SAXS/WAXS data can be obtained within 5 min, allowing flexible in situ and operando measurement capabilities under a wide range of conditions.

Accepted 26 April 2018

Stroboscopic time-of-flight neutron diffraction during cyclic testing using the event data recording system at J-PARC

An experimental technique has been developed for in situ neutron diffraction measurement during cyclic tests at J-PARC. In an applied cyclic electric field, the responses of lattice strain and domain switching of the piezoelectric material in a piezoelectric actuator were successfully observed using the developed technique.

Accepted 25 April 2018

Combined texture and microstructure analysis of deformed crystals by high-energy X-ray diffraction

A combined method for quantitative texture determination and line profile analysis using synchrotron high-energy X-rays is presented. It is applied for characterizing the recovery and continuous recrystallization of a cold-rolled aluminium nanocomposite.

Accepted 25 April 2018

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E′)-3-(5-bromo-2-thienyl)-1-(4-nitro­phenyl)-prop-2-en-1-one

In the current work, the experimental and quantum chemical approach has been applied to a 5-bromo-2-thienyl-4′-nitro­chalcone derivative which possesses good nonlinear optical properties

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 14 May 2018

More are better, but the details matter: combinations of multiple Fresnel zone plates for improved resolution and efficiency in X-ray

The properties of stacking multiple Fresnel zone plates together at intermediate distances are considered. One can enhance the nanofocusing efficiency, and other characteristics, by careful choice of design parameters.

Accepted 7 May 2018

The challenge of constructing an international XAFS database

The present situation of the XAFS database in Japan and a proposal for the construction of an international collaboration XAFS database are presented.

Accepted 4 May 2018

Rutile- and anatase-type temperature-dependent pre-edge peak intensities in K-edge XANES spectra for AO (A = Mn), A2O3 (A = Sc, Cr and Mn), and AO2 (A = Ti and V)


Accepted 27 April 2018

Propagation of uncertainty in experiment: structures of Ni (II) coordination complexes


Accepted 27 April 2018

The optical stretcher as a tool for single-particle X-ray imaging and diffraction

An optical stretcher was used to trap and manipulate biological cells and latex beads in a microfluidic channel. The trapping capability was used to image isolated suspended cells using X-ray phase-contrast imaging. By rotation of the specimen, even the three-dimensional phase shift of a cell could be recovered.

Accepted 26 April 2018

Characterization of the X-ray coherence properties of an undulator beamline at the Advanced Photon Source


Accepted 24 April 2018

An all-diamond X-ray position and flux monitor using nitrogen-incorporated ultra-nanocrystalline diamond contacts


Accepted 23 April 2018

Large-area single-photon-counting CdTe detector for synchrotron radiation computed tomography: a dedicated pre-processing procedure



Accepted 23 April 2018

Characterization of a submicro-X-ray fluorescence setup on the B16 beamline at Diamond Light Source


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Journal logoIUCrData
IUCrData

Accepted 22 May 2018

(E)-1-[1-(3-Phenyl­cyclo­penta-2,4-dien-1-yl­idene)eth­yl]pyrrolidine

The mol­ecular and crystal structor of the title compound is reported. The crystal structure features C—H⋯π ring inter­actions.

Accepted 18 May 2018

Bis[N5,N7-bis­(pyridin-2-yl)-6,7-di­hydro-5H-pyrrolo­[3,4-b]pyrazine-5,7-di­imine]­cobalt(III) perchlorate aceto­nitrile disolvate

The title complex cation possesses twofold rotational symmetry, with the octa­hedrally coordinated cobalt(III) atom being located on a twofold rotation axis.


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