forthcoming articles

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

IUCrJ
Accepted 22 August 2016

Neutron crystallography aids in drug design


Accepted 9 August 2016

Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties

New insights into calreticulins are obtained by studying parasite species and combining a dissection strategy, X-ray crystallography and SAXS.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 22 August 2016

Observing structural reorientations at solvent-nanoparticle interfaces by X-ray diffraction - putting water in the spotlight

Nanoparticles and solvents interact and interdependently change their structural arrangement, as probed by X-ray pair distribution function.

Accepted 22 August 2016

Sphere packings as a tool for the description of martensitic phase transformations

Martensitic phase transformations are described by means of group-subgroup relations and sphere-packing considerations.

Accepted 16 August 2016

An alternative to the Goodness of Fit

A robust alternative to the Goodness of Fit is derived, aGoFs, and a systematic error in the experimental s.u.s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.

Accepted 25 July 2016

Residue-based scattering factors


Accepted 23 July 2016

Qu­antitative theory of diffraction by ordered coaxial nanotubes: reciprocal lattice and diffraction pattern indexing

The reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.

Accepted 18 July 2016

A topological coordinate system for the diamond cubic grid

Diamond cubic grid is one of the usual cubic crystal structures. The Voronoi cells are triakis truncated tetrahedra having four hexagon and 12 triangle faces, 30 edges and 16 vertices. In this paper a symmetric coordinate system is presented that addresses not only the voxels, but also the faces, edges and vertices between them. In this way, not only volumes, but also surfaces, or paths containing edges can be easily described and visualized.

Accepted 4 July 2016

Mathematical Stereochemistry

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 9 August 2016

Why direct and post-refinement determinations of absolute structure may give different results

Comparison of direct and post-refinement methods for determining the Flack absolute structure parameter provides a mechanism for exposing deficiencies in a structure analysis. A substantial discrepancy is often indicative of underlying problems with the data and/or structural model.

Accepted 18 July 2016

Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data

Crystal structures of benzene:ethane co-crystal and 2-amino­pyridinium-fumarate-fumaric acid are refined without geometric restraints using the derivative difference method from strongly distorted synchrotron and low-resolution laboratory X-ray powder diffraction data. The results are compared with DFT calculations and former restrained Rietveld refinements for the same datasets.

Accepted 15 July 2016

Variable temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in tri­ethyl­ammonium and pyridinium silane­thiol­ates

Hydrogen bonds in tri­ethyl­ammonium and pyridinium silane­thiol­ate salts have been characterized by X-ray, FT-IR and NMR spectroscopies. DFT calculations reveal strongly assymetric double-well minima at the potential energy curves of the studied compounds.

Accepted 13 July 2016

Mutual transformation between crystalline phases in silicon after treatment in a planetary mill. HRTEM studies

Silicon particles after treatment in a planetary mill have been examined in TEM. It is shown that along with the initial phase of silicon, Si-I, the sample also contains some high pressure phases: Si-III (Kasper phase) and Si-IV (lonsdaleite). We studied the orientation relationship between the particles of different phases.

Accepted 29 June 2016

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitro­imidazole: an experimental and theoretical study

In this paper we present a detailed investigation of experimental and theoretical charge density analysis and electrostatic properties of the 2-nitroimidazole molecule. The topological properties of electron density reveal the charge density distribution of the molecule and non-bonding regions.

Accepted 29 June 2016

Structures and physicochemical properties of vortioxetine salts

Eight salts of vortioxetine were synthesized and structurally elucidated by single-crystal structure analysis. Physical and chemical properties were evaluated by a variety of analytical techniques. The vortioxetine aspartate dihydrate shows a higher solubility and dissolution rate with respect to the pure drug.

Accepted 27 June 2016

CH3NH3PbI3: precise structural consequences of water absorption at ambient conditions

Structure, symmetry and hydrogen bonds have been determined for pristine and aged tetragonal CH3NH3PbI3 crystals upon H2O absorption from air at room temperature. Single-crystal X-ray diffraction data obtained on a synchrotron light source was used for the study. H2O insertion into the structure changes hydrogen bonds and, consequently, the space group from I422 (pristine crystal) to P42212 (aged crystal).

Accepted 26 June 2016

Communication between cation environments in aluminosilicate frameworks: incommensurately modulated crystal structure of an e-plagioclase

Plagioclase is known as one of the most common mineral exhibits in the earth's crust, but is also known for its complicated crystal structure. In this article we present a full detailed analysis of the incommensurately modulated structure of intermediate e-plagioclase (An44), and highlight how it originates from the coupling between the coordination environments of its cations.

Accepted 23 June 2016

Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan

Vesuvianite containing 5.85 wt% TiO2 from an Alpine-cleft-type assemblage outcropped near Alchuri, Shigar Valley, Northern Areas, Pakistan, has been studied. The role of the Y1 site in the diversity of vesuvianite-group minerals is discussed.

Accepted 16 June 2016

Effect of Al and Ca co-doping, in the presence of Te, in superconducting YBCO whiskers growth

In view of future exploitation of intrinsic Josephson junctions (IJJs) for solid-state THz applications, we synthesized high-quality superconducting YBCO tape-like single crystals (whiskers) from Ca–Al-doped precursors in the presence of Te. Firstly, we aim to carry out the importance of the simultaneous use of Ca, Te and Al in promoting YBCO whiskers growth with superconducting properties, then to fill the lack of YBCO structure investigations in the literature by reporting single-crystal X-ray diffraction refinements of tetragonal YBCO.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 23 August 2016

Concomitant polymorphs of 1,3-bis­(3-fluoro­phenyl)urea

1,3-Bis(3-fluoro­phen­yl)urea crystallizes in two conformational polymorphs. The urea molecules assemble into one-dimensional hydrogen-bonded chains, which adopt anti­parallel and parallel alignments in the two forms.

Accepted 18 August 2016

Spectroscopic characterization and mol­ecular structure of 3,14-di­methyl-2,6,13,17-tetra­aza­penta­cyclo­[16.4.0.12,17.16,13.07,12]tetra­cosa­ne

3,14-Dimethyl-2,6,13,17-tetra­aza­penta­cyclo­[16.4.0.12,17.16,13.07,12]tetra­cosane was synthesized and characterized by elemental, spectroscopic and single-crystal X-ray diffraction analyses. The crystal structure is stabilized by inter­molecular C—H⋯N hydrogen bonds. NMR and IR spectroscopic properties support the methyl­ene-bridged macrocyclic structure.

Accepted 27 July 2016

A pseudo­tetra­hedral nickel(II) complex with a tridentate oxazoline-based scorpionate ligand: chlorido­[tris­(4,4-di­methyl­oxazolin-2-yl)phenyl­borato]nickel(II)

Three N atoms from the facially capping tridentate chelating tris­(4,4-di­methyl­oxazolin-2-yl)phenyl­borate ligand and a chloride ligand coordinate an NiII ion in a highly distorted tetra­hedral geometry. The Ni—Cl bond length [2.1851 (5) Å] is comparable to those found in a previously reported tris­(3,5-di­methyl­pyrazol-1-yl)hydro­borate derivative [2.1955 (18) and 2.150 (2) Å]. The mol­ecular structure deviates from C3v symmetry due to the structural flexibility of the tris­(4,4-di­methyl­oxazolin-2-yl)phenyl­borate ligand.

Accepted 27 July 2016

Silver(I) and rhenium(I) metal complexes of a 2,2′-bi­pyridine-functionalized third-generation tris­(pyrazol­yl)methane ligand

The heteroditopic Bipy–CH2–O–CH2–C(pz)3 ligand (Bipy-L; Bipy is 2,2′-bi­pyridine and pz is pyrazol­yl) reacts with AgI and ReI metallic centers to yield the {[Ag(μ-Bipy-L)]BF4·0.5Et2O}n coordination polymer and the [ReBr(Bipy-L)(CO)3] monometallic compound.

Accepted 24 July 2016

FcTp(R) (R = iPr or tBu): third-generation ferrocenyl scorpionates

Thallium(I) and cobalt(II) halide complexes of the ferrocenyltris(3-R-pyrazol­yl)borate ligand (FcTpR, with R = iPr or tBu) have been synthesized and their structural characteristics determined to expand the range of redox-active third-generation scorpionates.

Accepted 22 July 2016

Structure and physicochemical characterization of a naproxen–picolinamide cocrystal

The crystal structure is reported of a new 1:1 cocrystal of naproxen with picolinamide, and the pharmaceutically relevant properties are investigated. An NMR crystallography approach is used to distinguish between two crystallographically unique COOH–CONH hydrogen-bonded dimers and to confirm the location of the H atoms in the two dimers.

Accepted 15 July 2016

Side-on coordination mode of a pyrazolyl group in the structure of a divalent [Sm{B(3-Mepz)4}2] complex (3-Mepz is 3-methyl­pyrazol-1-yl)

Bis[tetra­kis­(3-methyl-1H-pyrazol-1-yl)borato]samarium(II) was synthesized by the reaction of SmI2 with potassium tetra­kis­(3-methyl­pyrazol­yl)borate in tetrahydrofuran. The X-ray structure analysis revealed an unusual side-on coordination mode of a 3-methyl­pyrazolyl group through an N=N group in the B(3-Mepz)4 ligand. The distortion is defined by the B—N—N—Sm torsion angle [85.5 (4)°].

Accepted 29 June 2016

Mono- and binuclear tris­(3-tert-butyl-2-sulfanyl­idene-1H-imidazol-1-yl)hydro­borate bis­muth(III) dichloride complexes: a soft scorpionate ligand can coordinate to p-block elements

The structure of a new mononuclear bis­muth(III) complex with the soft scorpionate ­(3-tert-butyl-2-sulfanyl­idene-1H-imidazol-1-yl)hydro­borate ligand is compared with that of the binuclear derivative.

Accepted 2 June 2016

Mol­ecular structures of tris­(1-tert-butyl-2-mercapto­imidazol­yl)hydro­borate complexes of titanium, zirconium and hafnium

The structural characterization of the tris(1-tert-butyl-2-mercaptoimidazol­yl)hydro­borate, [TmBut], complexes Cp[κ3S2,H-TmBut]MCl2 (M = Zr and Ti) by X-ray diffraction demonstrates that the [TmBut] ligand coordinates in a κ3S2,H mode, while the benzyl compounds [TmBut]M(CH2Ph)3 (M = Zr and Hf) exhibit κ3S3 coordination.

Accepted 12 May 2016

A cadmium(II) coordination polymer formed from a third generation tetra­topic tris­(pyrazol­yl)methane ligand

The cadmium(II) complex of the tetra­topic ligand 1,2,4,5-C6H2[CH2OCH2C(pz)3]4 (pz is pyrazolyl) consists of a one-dimensional coordination polymer, {1,2,4,5-C6H2[(CH2OCH2C(pz)3]4Cd2(BF4)4}n, showing infinite chains of 32-atom metallomacrocycles.

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Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 23 August 2016

PRISM-EM: template interface-based modelling of multi-protein complexes guided by cryo-electron microscopy density maps


Accepted 23 August 2016

Glycoblocks: a schematic three-dimensional representation for glycans and their interactions

With structural glycoscience finally catching fire, the need for a clear way of depicting glycans and their interactions in three-dimensional is more pressing than ever. Here we introduce the Glycoblocks representation, which combines a simplified bonding network depiction with the familiar two-dimensional glycan notation, brought into three-dimensional.

Accepted 22 August 2016

Manipulation of an existing crystal form unexpectedly results in interwoven packing networks with pseudo-translational symmetry

An NRPS didomain construct was produced using known crystal packing as a guide, and the resulting crystal has an unanticipated packing.

Accepted 16 August 2016

Empirical power laws for the radii of gyration of protein oligomers

Power laws describing the dependence of the radius of gyration on the number of residues are calculated for protein oligomers. The power laws are useful for predicting the oligomeric state from small-angle X-ray scattering, identifying elongated proteins, and validating the annotation of biological assembly.

Accepted 12 August 2016

Validation and correction of Zn–CysxHisy complexes

A method is presented to automatically validate and correct Zn-CysxHisy complexes that have a distorted tetrahedral geometry.

Accepted 12 August 2016

From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum


Accepted 11 August 2016

Crystal structures of the di­sulfide reductase DsbM from Pseudomonas aeruginosa

High-resolution structures of the cytosolic disulfide reductase DsbM in apo and S-glutathionylated states are described.

Accepted 9 August 2016

Online ion-exchange chromatography for small-angle X-ray scattering

SAXS coupled with online ion-exchange chromatography allows the collection of high-quality BioSAXS data.

Accepted 3 August 2016

Structural studies of a cold-adapted dimeric β-D-galactosidase from Paracoccus sp. 32d

The first crystal structures of a dimeric, cold-adapted β-D-galactosidase from Paracoccus sp. 32d and its complex with galactose were determined. The atypical arrangement of domains may be one of the factors that are responsible for the creation of a functional dimer of this enzyme.

Accepted 1 August 2016

Determination of crystal structures of proteins of unknown identity using a marathon molecular-replacement procedure: structure of Stenotrophomonas maltophilia phosphate-binding protein

The structure of a serendipitously crystallized protein was determined using a large-scale molecular-replacement protocol, and on the basis of the sequence deduced from the electron-density map the protein was identified as a phosphate-binding protein from S. maltophilia.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 22 August 2016

Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hy­droxy-3,3-di­methyl-1-propyn­yl)phenol

Crystal structures of two 4-substituted derivatives of 2-acetyl­phenol are discussed comparatively with reference to modes of hydrogen bonding.

Accepted 20 August 2016

Crystal structures of N-[(4-phenyl­thia­zol-2-yl)carbamo­thio­yl]benzamide and N-{[4-(4-bromo­phen­yl)thia­zol-2-yl]carbamo­thio­yl}benzamide from synchrotron X-ray diffraction

The crystal structures of two new thio­urea derivatives – potential active pharmaceutical ingredients (APIs) – were studied by synchrotron X-ray diffraction.

Accepted 19 August 2016

Crystal structure of methyl 4-(4-hy­droxy­phen­yl)-6-methyl-2-oxo-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate monohydrate

The title hydrate crystallizes with two formula units in the asymmetric unit (Z′ = 2). The organic mol­ecules form a dimer, linked by a pair of N—H⋯O hydrogen bonds. Further hydrogen bonding together with weak C—H⋯π and π–π inter­actions further consolidates the packing, generating a three-dimensional network.

Accepted 18 August 2016

Solvent inclusion in the crystal structure of bis­[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape

Energy computations on the title salt show a clear preference for solvated structures, which correlates with the most effective formation of hydrogen bonds.

Accepted 17 August 2016

Synthesis and crystal structure of {(E)-[2-[(E)-(4-hy­droxy naphthalen-1-yl)methyl­idene]hydrazin-1-yl](methyl­sulfan­yl)methyl­idene}azanium hydrogen sulfate monohydrate

In the title mol­ecular salt, C13H14N3S+·HSO4·H2O, the protonation of the azomethine N atom in sulfuric acid medium involves the formation of a bis­ulfate anion. The mol­ecular structure of the cation is obtained from the thiol tautomer of thio­semicarbazone wherein the naphthalene moiety and the conjugation of the bonds contribute to the planarity of the mol­ecular skeleton.

Accepted 16 August 2016

(+)-trans-Chlorido­{2-[(Rp)-2-(methyl­sulfan­yl)ferro­cen­yl]-2,5,6,7-tetra­hydro­pyrrolo­[1,2-c]imidazol-3-yl­idene}bis­(tri­phenyl­phosphane-κP)palladium(II) hexa­fluorido­phosphate di­chloro­form disolvate

A solvated palladium(II) complex bearing a planar chiral ferrocenyl pyrrolo­imidazolyl­idene (NHC) ligand, synthesized by oxidative addition of a chloro­imidazolium salt to Pd(PPh3)4, features a pendant thio­ether group that is not involved in coordination to Pd.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 23 August 2016

Arabidopsis receptor-like cytoplasmic kinase BIK1: purification, crystallization and X-ray diffraction analysis

Purification, crystallization, and X-ray diffraction analyses of Arabidopsis BIK1 receptor-like cytoplasmic kinase that plays an important role in growth and immune signalling pathways.

Accepted 20 August 2016

Expression and crystallographic studies of Arabidopsis thaliana GDP-mannose pyro­phosphorylase VTC1

The GDP-mannose pyrophosphorylase VTC1 from A. thaliana was crystallized and co-crystallized with its substrate. X-ray diffraction data was collected for crystallographic analysis.

Accepted 20 August 2016

Crystal structure of yeast mono­thiol glutaredoxin Grx6 in complex with a gluta­thione-coordinated [2Fe–2S] cluster


Accepted 11 August 2016

1.65 Å resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae

A crystal structure of ToxT at 1.65 Å resolution with a similar overall structure to the previously determined structure is reported. A region that extends from Asp101 to Glu110, which can influence ToxT activity but was disordered in the previous structure, can be traced entirely in the current structure.

Accepted 11 August 2016

Crystal structure of the YajQ-family protein XC_3703 from Xanthomonas campestris pv. campestris

The structure of XC_3703, a YajQ-family protein and a potential c-di-GMP receptor, has been determined at 2.1 Å resolution.

Accepted 8 August 2016

Crystal structure of Halobacterium salinarum halorhodopsin with a partially depopulated primary chloride-binding site

A structure of halorhodopsin with less than 50% occupancy of its primary chloride-binding site showed no structural changes in the protein, suggesting that anion binding is not strictly coupled to protein conformation in this crystal form.

Accepted 6 August 2016

Crystallization of and selenome­thionine phasing strategy for a SETMAR–DNA complex

The DNA-binding domain of SETMAR was successfully crystallized in a complex with its ancestral terminal inverted repeat and a variant of this sequence through a systematic approach, and initial Se SAD phasing was achieved through the judicious addition of Met residues.

Accepted 29 July 2016

The role of water molecules in the binding of class I and II peptides to the SH3 domain of the Fyn tyrosine kinase

The crystal structures of complexes of the SH3 domain of the Fyn tyrosine kinase with the high-affinity peptides VSL12 (class I) and APP12 (class II) have been solved at 1.6 and 2.1 Å resolution, respectively. These structures support an important role of water molecules in facilitating conformational changes to allow binding of the proline-rich motifs in the two available orientations in this family of SH3 domains.

Accepted 23 July 2016

Crystal structure of pyruvate de­carboxylase from Zymobacter palmae

The crystal structure of Z. palmae pyruvate decarboxylase was elucidated at 2.15 Å resolution.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 19 August 2016

Towards high-flux X-ray beam compressing channel-cut monochromators

A high-flux Ge(111) X-ray beam compressing channel-cut monochromator with high compression ratio based on a strongly asymmetric diffraction was designed and successfully realized by a pilot application of the single-point diamond technology. Comparative testing of Ge(220) counterparts finished by traditional chemo-mechanical surface polishing demonstrates potential of the highly asymmetric compressor design and the new technology allowing its preparation with direct implications for high-throughput X-ray laboratory setups, in particular those with microfocus X-ray sources.

Accepted 17 August 2016

Evaluation of intragranular strain and average dislocation density in single grains of a polycrystal using K-map scanning

K-map scanning offers an excellent possibility for characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.

Accepted 3 August 2016

Theoretical considerations on construction of hard x-ray resonators at inclined incidence with ultrahigh efficiency and resolution

A detailed consideration on how to construct inclined-incidence hard x-ray resonators is reported.

Accepted 29 July 2016

PyNX: Ptycho, computing library for X-ray coherent diffraction imaging of nanostructures

We present an open-source Python library PyNX.ptycho for the reconstruction of ptychographic data. This article includes example of analysis for both simulated and experimental data.

Accepted 28 July 2016

In-situ observation for the motion of ferroelectric domain walls in Bi4Ti3O12 single crystals

The motion of ferroelectric domain walls in ferroelectric Bi4Ti3O12 single crystal was in-situ observed under electron-beam irradiation in a transmission electron microscope. The migration of Ps(a)-90° DWs and the growth/annihilation of new needle-like Ps(a)-90° domains in a 20-μm-thick crystal were in-situ observed under applied electric field on a optical microscope.

Accepted 26 July 2016

Accepted 26 July 2016

Self-organized in-plane ordering of nanostructures at epitaxial ferroelectric ferromagnetic interfaces


Accepted 21 July 2016

Phase-targeted X-ray diffraction

A method to enhance the X-ray diffraction signal of a specific targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.

Accepted 21 July 2016

Qu­antitative characterization of the microstructure of heat-treated Zr-Excel by neutron line profile analysis

Heat treatments in the (α + β) or β-phase regime and subsequent cooling induce significant microstructural changes in Zr-Excel (Zr–3.5Sn–0.8Mo–0.8Nb) by generating nondiffusional complex martensitic products. In the current study it is shown how modern whole pattern diffraction line profile analysis (LPA) can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.

Accepted 20 July 2016

Morphology of Fe nanolayers with Pt overlayers on low-temperature annealing


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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 18 August 2016

Creating flat-top X-ray beams by applying surface profiles of alternating curvature to deformable piezo bimorph mirrors

A piezo bimorph mirror is deformed into three distinct re-entrant surface modifications as well as being simply defocused. A re-entrant modification with seven segments (the maximum possible for this mirror) produces an expanded beam with less striation than a simply defocused beam.

Accepted 13 August 2016

Fabrication and testing of a newly designed slit system for depth resolved X-ray diffraction measurements

A newly designed system of slits for depth resolved X-ray powder diffraction is developed and tested at the National Synchrotron Light Source.

Accepted 10 August 2016

Determination of the packing fraction in photonic glass using synchrotron radiation nanotomography

Synchrotron radiation nanotomography has been used to quantify the packing fraction in a photonic glass sample.

Accepted 8 August 2016

Nuclear Incorporation of Iron during the Eukaryotic Cell Cycle

Scanning X-ray fluorescence microscopy has been used to probe the distribution of S, P and Fe within cell nuclei at the new ID16 beamline. Estimates of P, S and mass signals for the chromosomal matter agree with quantitative X-ray phase contrast projection microscopy images of the same samples, while fluorescence shows Fe incorporation.

Accepted 5 August 2016

X-ray powder diffraction at the XRD1 beamline at LNLS

X-ray powder diffraction at the upgraded and comissioned XRD1 beamline is reported. The beamline operates in the 5.5–14 keV range with a photon flux of 3.4 × 1010 photons s−1 at 8 keV.

Accepted 4 August 2016

Interaction of a relativistic dense electron beam with a laser wiggler in a vacuum: self-field effects on the electron orbits and free-electron laser gain


Accepted 4 August 2016

Brownian and advective dynamics in microflow studied by coherent X-ray scattering experiments

Combining microfluidics with coherent X-ray experiments enables the flow characterization of collodial suspensions in microflow of different geometries. Here, evaluation of the flow geometries, main flow directions, advective flow velocities and diffusive dynamics are presented.

Accepted 4 August 2016

A multi-MHz single-shot data acquisition scheme with high dynamic range: pump–probe X-ray experiments at synchrotrons

A time-resolved X-ray absorption spectroscopy setup has been developed and tested, comprising a synchronized MHz fiber amplifier laser system with a multi-MHz data acquisition scheme capable of detecting multi-photon events in a single X-ray photon pulse. This system permits recording time-resolved X-ray absorption spectra with quasi static signal quality.

Accepted 4 August 2016

Measuring the criticality of the `magic condition' for a beam-expanding monochromator

The effect of minor mismatch between the geometric and single-ray foci for a cylindrically bent Laue double-crystal monochromator is examined and found to be less detrimental than previously believed. Even without exact matching, the transverse coherence of the X-ray beam is not deteriorated by the system, enabling the phase-based imaging techniques critical to modern biomedical imaging experiments.

Accepted 15 June 2016

X-ray third-order nonlinear plane-wave Bragg-case dynamical diffraction effects in a perfect crystal. Erratum


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Journal logoIUCrData
IUCrData

Accepted 20 August 2016

(18-Crown-6-κ6O){[6-(tri­methyl­silyl­amino)­pyridin-2-yl-κN1](tri­methyl­sil­yl)aza­nido-κN}potassium(I)

A K+ cation is coordinated to a monoanionic 2,6-bis­(tri­methyl­silyl­amino)­pyridine and an 18-crown-6 macrocycle. The complex forms a monomer unlike other related complexes of potassium with similar tri­alkyl­silyl­pyridine ligands and crown ethers.

Accepted 19 August 2016

2-Amino-3-methyl­pyridinium 3,4-di­meth­oxy­benzoate

The cation is protonated at the pyridine N atom; in the crystal [010] chains linked by N—H⋯O hydrogen bonds occur.

Accepted 18 August 2016

1,2,3,5-Tetra­methyl-1H-pyrazol-2-ium triiodide

1,2,3,5-Tetra­methyl­pyrazolium triiodide was obtained unintentionally by methyl­ation of 3,6-bis­(3,5-di­methyl­pyrazol-1-yl)-1,2,4,5-tetra­zine and subsequent fragmentation. The pyrazolium ring is almost planar and the triiodide anion deviates slightly from linearity.

Accepted 16 August 2016

Bis(methanol-κO)bis­{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ido-κN1}cobalt(II)

The synthesis and crystal structure of a centrosymmetric CoII complex with a triazole-based ligand are reported.

Accepted 16 August 2016

22-Cyclo­octa-1,5-diene)[2-(di­phenyl­phos­phanyl­meth­yl)pyridine-κ2P,P]rhodium(I) tetra­fluorido­borate 1,2-di­chloro­ethane monosolvate

The triclinic polymorph of [Rh(COD)(dppmp)]BF4 is presented.

Accepted 13 August 2016

N,N′-Bis(pyridin-2-yl)octa­nedi­amide

The complete mol­ecule of N,N′-bis­(pyridin-2-yl)octa­nedi­amide is generated by crystallographic inversion symmetry. In the crystal, N—H⋯N hydrogen bonds connect the mol­ecules into [010] chains, which feature R_{2}^{2}(8) loops. The packing is consolidated by C—H⋯O inter­actions.

Accepted 11 August 2016

N′-[(1E)-4-Hy­droxy-3-meth­oxy­benzyl­idene]isonicotinohydrazide monohydrate

In the title compound, the dihedral angle between the pyridine and benzene rings is 2.52 (9)°. In the crystal, O—H⋯O, O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds link the components into a three-dimensional network.

Accepted 11 August 2016

10-Methyl-10H-pheno­thia­zine

In the title pheno­thia­zine derivative, the dihedral angle between the two outer aromatic rings of the pheno­thia­zine unit is 39.53 (10)°. π–π inter­actions are observed between the aromatic rings of neighbouring mol­ecules.


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