forthcoming articles

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

IUCrJ
Accepted 20 September 2017

Lifetimes and spatio-temporal response of protein crystals in intense X-ray microbeams

The complex evolution of diffracted intensities from protein crystals during irradiation by intense Gaussian X-ray microbeams is measured and analysed. The analysis explains non-exponential intensity decays without invoking sequential damage models, yields a revised metric to quantify the crystal's damage state after a given irradiation time, explains previous observations of a damage `lag' phase, and shows how ultra-intense X-ray microbeams allow the data collected per crystal at and near room temperature to be increased.

Accepted 15 September 2017

Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications

Under uniform strain, there are natural physical transitions from spin-filter magnetic semiconductor (MS) to spin-gapless semiconductor (SGS) to half-metal (HM) for rare earth-based equiatomic quaternary Heusler (EQH) compounds with the formula LuCoVZ, and from HM → SGS → MS → SGS → HM for EQH compounds with the formula YCoVZ.

Accepted 13 September 2017

Accepted 12 September 2017

In vivo analysis of the Escherichia coli ultrastructure by small-angle scattering

A multiscale in vivo ultrastucture of the Gram-negative bacterium E. coli has been derived using combined small-angle and ultra-small-angle X-ray and contrast-variation small-angle neutron scattering methods.

Accepted 25 August 2017

The potential of hexatungstotellurate(VI) to induce a significant entropic gain during protein crystallization

Hexatungstotellurate(VI) (TEW), an Anderson–Evans-type polyoxometalate (POM), was found to be a promising cocrystallization agent that mediates new strong crystal contacts and contributes significantly to the solvent entropy which presumably leads to a lower free energy of protein crystallization. The results presented herein strongly encourage the use of TEW as a powerful additive in protein crystallization, particularly within or near the liquid–liquid phase separation (LLPS) region.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 13 September 2017

Extrinsic faulting in 3C close-packed crystal structures: computational mechanics analysis

Extrinsic faulting is revisited under the framework of computational mechanics. Expressions for the statistical complexity, entropy density and excess entropy are derived as a function of faulting probability. The deductions follow from optimal hidden Markov model descriptions of the faulting process (∊-machine). The probability of consecutive chains of 0's or 1's is derived. Hexagonality is also given a close form. An analytical expression for the pairwise correlation function of the layers is derived and compared with results previously reported. The effect of faulting on the interference function is discussed as related [in relation] to the diffraction pattern.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 12 September 2017

X-ray, dielectric, piezoelectric and optical analysis of a new NLO 8-hy­droxy­quinolinium hydrogen squarate crystal

We report a novel NLO 8-hydroxyquinolinium hydrogen squarate single crystal along with 3-D expansion of supramolecular chain. Hirshfeld surface of 8-hy­droxy­quinolinium cation as well as hydrogen squarate mono-anion are connected through O-H•••O, N-H•••O and C-H•••O hydrogen bonds.

Accepted 8 September 2017

Effect of processing parameters on microstructural properties of lead magnesium niobates

Microstructural analysis of the room-temperature synchrotron X-ray diffraction (XRD) data of lead magnesium niobate samples prepared under different processing conditions has been carried out using the Rietveld method to study the polar nanoregions (R3m phase). This is the minor phase and normally not accessible using laboratory-source XRD data. It is found that the Gaussian component of size broadening is apposite for the polar rhombohedral phase (R3m) and the Lorentzian component of strain broadening is apposite for the paraelectric cubic phase (Pm\bar 3m).

Accepted 7 September 2017

New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase

The single-crystal structure of (K0.43(NH4)0.57)3H(SO4)2 has been determined using X-ray diffraction; its dielectric properties have been studied to define the structural influence on the abnormal physical properties.

Accepted 31 August 2017

The extended Zintl–Klemm concept, ionic strength I and assessment of the relative stability of lattices using the stability enhancement ratio S

Ionic stregth (I) calculations on 25 silicates indicate that the I values of the Zintl polyanions are higher than those of the original compound. The extended Zintl–Klemm concept is reinforced by the application of the thermodynamically related ionic strength, I.

Accepted 28 August 2017

Orientational disorder and phase transitions in ammonium oxo­fluoro­vanadates, (NH4)3VOF5 and (NH4)3VO2F4

Elpasolite-like high temperature crystal structure of (NH4)3VOF5 with six spatial orientations of the VOF53– octahedron undergoing an order-disorder phase transition with the existence of two octahedral dynamic states at room temperature

Accepted 17 August 2017

Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning


Accepted 13 August 2017

Non-covalent interactions in the multicomponent crystal of 1-amino­cyclo­pentane carb­oxy­lic acid, oxalic acid and water: a crystallographic and a theoretical approach

Single-crystal X-ray diffraction, semiempirical PM6-D3H4 calculations, and Atoms In Molecules theory through non-covalent interaction and electron localization functions analyses were used to examine in detail the diverse and subtle nature of non-covalent interactions in the multicomponent 1,1-amino­cyclo­pentane­carb­oxy­lic acid:oxalic acid:water [2:1:1] crystal in which the three acknowledged types of multicomponent crystals cohabit: a salt, a hydrate and a co-crystal.

Accepted 4 August 2017

Conformational and structural diversity of iridium di­methyl sulfoxide complexes

Iridium(III) di­methyl sulfoxide complexes, analogues to clinically significant metallodrugs, exhibiting different rotamers in their solid-state structures are investigated. The effect of the amount of the crystallized water and the hydrogen-bonded network in their supramolecular structures on the conformational preferences is studied.

Accepted 4 August 2017

First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt

Pharmaceutical cocrystals of the antituberculosis drug pyrazinamide with substituted hy­droxy­acids (2,4-di­hydroxy­benzoic acid; 2,6-di­hydroxy­benzoic acid; 3,5-di­hydroxy­benzoic acid and ferulic acid) and a molecular salt with p-toluene­sulfonic acid have been synthesized using both mechanical grinding as well as solution crystallization. This is the first report of the pyrazinamide salt

Accepted 27 July 2017

A review of the oxidation–pressure concept (OPC) and extended Zintl–Klemm concept (EZKC), and the emergence of the high-pressure Ni2In-type phase of lithium sulfide (Li2S) rationalized by reference to a newly defined stability enhancement ratio (S)

The Ni2In phase of Li2S (P63/mmc), recently observed at 30 GPa as the final step in the transition antifluorite→anticotunnite→Ni2In, provides evidence of the oxidation–pressure concept, since the [Li2S] subarray of the high-pressure phase of Li2SO4 (mcm) is a distortion of the new Li2S phase. Following the extended Zintl–Klemm concept (EZKC), Li2S can be formulated as Li+[LiS] ≡ Li+[Ψ-BeS] and its usefulness has been enhanced by calculating the values of the ionic strength I. The enhancement factor, S = I[Ψ-BeS]/I[Li2S] = 1.16, denotes increased stability in [Ψ-BeS] as brought about by the EKZC.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 20 September 2017

Construction and photocatalytic properties of two metal-mediated coordination polymers based on benzene-1,3,5-tri­carb­oxy­lic acid and trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene

Two coordination polymers with distinct structures have been prepared under hydro­thermal conditions, based on mixtures of benzene-1,3,5-tri­carb­oxy­lic acid and trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene, together with two different d10 metal ions. Both compounds exhibit good photocatalytic properties in the decomposition of the organic dye contaminant of rhodamine B.

Accepted 14 September 2017

An arsenate with the α-CrPO4 structure type, NaCa1–xNi3–2xAl2x(AsO4)3 (x = 0.23): crystal structure, charge-distribution and bond-valence-sum analyses

A new arsenate, NaCa0.77Ni2.54Al0.46(AsO4)3, was synthesized using a flux method and its crystal structure was determined from single-crystal X-ray diffraction data. It appears closely related to the α-CrPO4-structure type. The proposed structural model was validated by bond-valence-sum and charge-distribution analyses.

Accepted 13 September 2017

A new two-dimensional CdII coordination polymer based on 2-(1H-imidazol-1-ylmeth­yl)-6-methyl-1H-benzimidazole and benzene-1,2-di­carboxyl­ate: synthesis, crystal structure and characterization

A new CdII coordination polymer based on 2-(1H-imidazol-1-ylmeth­yl)-6-methyl-1H-benzimidazole (immb) and benzene-1,2-di­carboxyl­ate (1,2-bdic2−) ligands has been prepared and structurally characterized. The CdII ions are linked by bridging immb and 1,2-bdic2− ligands to generate a two-dimensional network structure.

Accepted 11 September 2017

Complexes of nickel(II), copper(II) with 1,2,4-triazole-3-carb­oxy­lic acid and cobalt(II) with 3-amino-1,2,4-triazole-5-carb­oxy­lic acid


Accepted 6 September 2017

Unexpected beauty and diversity in the structures of three homologous 4,5-di­alk­oxy-1-ethynyl-2-nitro­benzenes: the subtle interplay between intermolecular C—H⋯O hydrogen bonds and alkyl chain length

Intermolecular sp- and sp2-C—H⋯O hydrogen bonds dominate the intermolecular interactions in the structures of a series of 1,2-di­alk­oxy-4-ethynyl-5-nitro­benzenes, with unexpected beauty and diversity.

Accepted 3 September 2017

Structural diversity of polynuclear MgxOy cores in magnesium phenoxide complexes

2,6-Di-tert-butyl-4-methyl­phenoxide (BHT) magnesium complexes exhibit a variety of crystal structure motifs. The X-ray structures of bi-, tri- and tetranuclear BHT–Mg complexes have been established: [(BHT)(DME)Mg(μ-OBn)2Mg(THF)(BHT)], {[(BHT)(THF)Mg]2Mg(μ-OC6H4-2-Me)4} and Mg4(BHT)2(OCH2CH2NH2)6 (DME = 1,2-di­meth­oxy­ethane and THF = tetrahydrofuran). The various types of polynuclear MgxOy cores for known ArO–Mg complexes are discussed.

Accepted 2 September 2017

Synthesis and coordination chemistry of the PPN ligand 2-[bis­(diiso­propyl­phosphino)methyl]-6-methyl­pyridine

Different coordination modes are observed for the ligand 2-[bis­(diiso­propyl­phosphino)methyl]-6-methyl­pyridine.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 25 September 2017

Structural basis of antigen recognition: crystal structure of duck egg lysozyme

Lysozyme isoforms purified from duck eggs have been characterized by crystallography, mass spectrometry and their capacity to bind landmark antibodies.

Accepted 25 September 2017

Towards a compact and precise sample holder for macromolecular crystallography

New compact and precise cryogenic sample holders for macromolecular crystallography are proposed as possible future European standards.

Accepted 25 September 2017

Mismodeled purines: implicit alternates and hidden Hoogsteens

This paper describes a method that employs difference electron density to identify DNA purines modeled in the incorrect syn/anti conformation. Different classes of mistakes that were identified using this method to survey all PDB models containing DNA are highlighted.

Accepted 25 September 2017

Nogo eeceptor crystal structures with native di­sulfide pattern suggest a novel mode of self-interaction

This work describes eight crystal forms of the neuronal Nogo receptor, a cell surface receptor involved in neuronal plasticity. These are the first structures of this protein with a native disulfide pattern, and suggest a novel way of self-interacting.

Accepted 22 September 2017

FlexED8: the first member of a fast and flexible sample-changer family for macromolecular crystallography

A sample changer based on a six-axis industrial robot and a new sample-storage dewar with an ice-cleaning feature have been developed to open automated X-ray crystallography beamlines to new sample-holder models, such as miniSPINE and NewPin, while remaining compatible with the widespread SPINE sample-holder standard.

Accepted 20 September 2017

Maximum Likelihood Determination of Anomalous Substructures

Likelihood-based SAD substructure determination can be initiated using a fast translation search algorithm based on a linear approximation to the SAD likelihood target, followed by log-likelihood-gradient map completion.

Accepted 20 September 2017

Macromolecular refinement by model morphing using non-atomic parameterizations

A method is described for refinement of an electron density model against a set of structure factor observations which does not rely on atomic parameters. The effective level of detail in the parameterization can be varied to ensure that the refinement is well determined at any resolution supported by the data.

Accepted 19 September 2017

X-ray and EM structures of a natively glycosylated HIV-1 envelope trimer

Heavily glycosylated structures of an HIV-1 envelope trimer derived by X-ray crystallography and cryo-EM are compared.

Accepted 18 September 2017

Structure of the conserved Francisella virulence protein FvfA

1.8 Å resolution crystal structures of a Francisella protein required for growth in host cells are reported.

Accepted 14 September 2017

Introducing site-specific cysteines into nanobodies for mercury labelling allows de novo phasing of their crystal structures

Nanobodies are used as crystallization chaperones and here site-specific mercury labelling of nanobodies is shown as a new tool for phasing.

more ...
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 22 September 2017

(Aceto­nitrile-κN)aqua­[1,2-bis­(pyridin-2-ylmeth­yl)ethane-1,2-di­amine-κ4N,N′,N′′,N′′′]zinc(II) perchlorate

The structure of aceto­nitrile­aqua­[1,2-bis­(pyridin-2-ylmeth­yl)ethane-1,2-di­amine]­zinc(II) perchlorate contains a six-coordinate cation consisting of the tetra­dentate bis­picen ligand, coordinated water, and coordinated aceto­nitrile with the latter two ligands adopting a cis configuration.

Accepted 22 September 2017

N,N′,N′′ versus N,N′,O imine-containing coordination motifs: ligand-directed synthesis of mononuclear and binuclear CuII compounds

It is shown that tridentate imine ligands can control the nuclearity of copper(II) complexes based on the donor atoms present in the ligand. While the N,N′,N′′-donating imine ligand led to a mononuclear compound, the N,N′,O-donating imine ligand produced a binuclear metal complex.

Accepted 21 September 2017

Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy­droxy­pyridine and 4-hyroxypyridine

Crystal structures of hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy­droxy­pyridine and 4-hyroxypyridine have been determined at 120 K. In each crystal structure, the acid and base mol­ecules are linked by short O—H⋯O and N—H⋯O hydrogen bonds.

Accepted 20 September 2017

Crystal structure of fac-tri­carbonyl­chlorido­bis­(4-hy­droxy­pyridine)­rhenium(I)–pyridin-4(1H)-one (1/1)

Mol­ecules of the complex fac-[ReCl(4-pyOH)2(CO)3] (4-pyOH is 4-hy­droxy­pyridine) and 4-pyridone are associated in ladder chains by hydrogen and coordination bonds.

Accepted 19 September 2017

Crystal structure of a new polymorph of di(thio­phen-3-yl) ketone

A new polymorph of di(thio­phen-3-yl) ketone differing from the previous structure by the mol­ecular assembly is reported and comparatively discussed.

Accepted 6 September 2017

Crystal structures of 1-(benzene­sulfon­yl)-2-methyl-3-[(4-nitro­phen­yl)carbon­yl]-2,3-di­hydro-1H-indole and 1-(benzene­sulfon­yl)-2-methyl-3-[(thio­phen-2-yl)carbon­yl]-2,3-di­hydro-1H-indole

In the title indole derivatives, the sulfonyl-bound phenyl rings are almost orthogonal to the indole ring system, subtending dihedral angles of 88.33 (10) and 87.58 (16)°, respectively. The mol­ecules of both (I) and (II) feature intra­molecular C—H⋯O hydrogen bonds that generate S(6) ring motifs with the sulfone O atom. In the crystals, mol­ecules of (I) are linked by C—H—O hydrogen bonds, forming R_{4}^{4}(18) ring motifs while mol­ecules of (II) are linked by C—H—O and C—H—S hydrogen bonds, forming R_{2}^{2}(12) ring motifs.

Accepted 30 July 2017

Crystal structure and Hirshfeld surface analysis of pulcherrin J

The natural diterpene known as pulcherrin J was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The mol­ecule is composed of a central core of three trans-fused cyclo­hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and a­hydroxyl substituent attached to the C-8 and C-9 positions of the steroid ring system, respectively. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 25 September 2017

Crystallization and X-ray analysis of 23 nm virus-like particles from Norovirus Chiba strain

Virus-like particles (VLPs) of Norovirus Chiba strain were crystallized and data was collected to 3.2 Å resolution. X-ray analysis revealed that although 38-nm VLPs with T = 3 symmetry had been prepared for crystallization, the crystal contained 23-nm VLPs with T = 1 icosahedral symmetry.

Accepted 25 September 2017

Structure activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical, crystal structures and differential scanning calorimetry analysis

The thermostability, hydrolytic properties and the crystal structures of the OXA-48-like class D β-lactamases OXA-163, OXA-181 and OXA-245 are investigated.

Accepted 25 September 2017

Crystallization via tubing microfluidics permits both in situ and ex situ X-ray diffraction

We used a microfluidic platform to address the problems of obtaining diffraction quality crystals and crystal handling during transfer to the X-ray diffractometer. We optimize crystallization conditions of a pharmaceutical protein and collect X-ray data both in situ and ex situ.

Accepted 16 September 2017

Identification, biochemical characterization and crystallization of the central region of human ATG16L1

Structural information on the 607-amino-acid human ATG16L1 protein is restricted to the N-terminal ATG5-binding domain and the recently reported structure of the C-terminal WD40 domain, whereas structural information for the central region of ATG16L1 remains elusive. In this work, the identification, purification, biochemical characterization and crystallization of a stable ATG16L1 subfragment comprising residues 72–307, comprising the so far structurally uncharacterized central region of ATG16L1, are presented.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 13 September 2017

Advancing Reverse Monte Carlo Structure Refinements to the Nanoscale

The computing speed of Reverse Monte Carlo structure refinements has been improved by up to two orders of magnitude, which significantly expands the capabilities of this method.

Accepted 12 September 2017

Phase-Retrieval of Coherent Diffractive Images with Global Optimization Algorithms

Phase retrieval algorithms combined with global optimisation techniques have shown robust, reliable, and outperformed in coherent diffractive imaging.

Accepted 10 September 2017

Inverse-pole-figure mapping of bulk crystalline grains in a polycrystalline steel plate by pulsed neutron Bragg-dip transmission imaging

Pulsed neutron Bragg-dip transmission is an efficient method for determining the crystallographic direction of crystals lying parallel to the incident beam. The method can be used for crystalline grain identification with a spatial resolution higher than the one achievable by neutron diffraction imaging.

Accepted 7 September 2017

A valence-selective X-ray fluorescence holography study of an yttrium oxide thin film

The first direct valence-selective structure determination by X-ray fluorescence holography is presented. This method uses the fluorescence intensity variation of specific elements close to the K absorption edge. Thereby, the different crystal structures in a mixed Y2+/Y3+ thin film of yttrium oxide are discriminated.

Accepted 6 September 2017

Morphological and crystallographic anisotropy of severely deformed commercially pure aluminium by three-dimensional electron backscatter diffraction

Morphological and crystallographic anisotropy of severely deformed commercially pure aluminium is studied by conventional and three-dimensional electron backscatter diffraction. Saturation of texture, grain refinement and formation of microstructure are discussed in the light of different microstructural coarsening mechanisms.

Accepted 6 September 2017

Reconstructing detailed line profiles of lamellar gratings from GISAXS patterns with a Maxwell solver

The shallow incidence angles in grazing-incidence small-angle X-ray scattering (GISAXS) allow the use of a rigorous Maxwell solver in combination with the finite-element method for the reconstruction of nanometre-sized periodic surface structures.

Accepted 4 September 2017

Nanocrystallography measurements of early stage synthetic malaria pigment

Serial femtosecond crystallography (SFX) at an X-ray free-electron laser enables crystllographic data to be collected from samples orders of magnitude smaller than at a synchrotron. Here SFX is used to investigate the nascent structure of β-hematin derived from nanocrystals and this is compared with the well known structure derived from macroscopic crystals of the same material.

Accepted 3 September 2017

X-ray diffraction study on (111)-textured palladium thin films under hydrogen loading and unloading: film structure evolution and its mechanism

An X-ray diffraction study was conducted on (111)-textured palladium thin films under cyclic hydrogen loadings. The film structure evolution was observed and its mechanism investigated.

Accepted 2 September 2017

A new model for the description of X-ray diffraction from mosaic crystals for ray-tracing calculations

A new reflection model for X-ray diffraction from mosaic crystals has been developed with which it is possible, in contrast with Zachariasen's well established model, to describe the crystal reflectivity in a spatially resolved manner. Introduced in a ray-tracing simulation, the simulations show very good agreement with measurements, because multiple reflections and their spatial effects are included.

Accepted 24 August 2017

An insight into the synthesis, crystal structure, geometrical modelling of crystal morphology, Hirshfeld surface analysis and characterization of N-(4-methyl­benzyl)­benzamide single crystals

Intermolecular interactions in the N-(4-methyl­benzyl)­benzamide crystal are perfectly discerned using a Hirshfeld surface. An method to determine the crystal morphology from the propagation vector of the centre of mass of the molecular basis in the crystal system is outlined.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 29 August 2017

The emerging role of 4D synchrotron X-ray micro-tomography for climate and fossil energy studies: five experiments showing the present capabilities at beamline 8.3.2. at the Advanced Light Source

Recent developments in in situ synchrotron X-ray micro-computed tomography allow novel time-resolved experiments. Five different dynamic micro-computed tomography experiments addressing carbon sequestration, permafrost evolution and unconventional oil recovery topics are presented.

Accepted 23 August 2017

syris: a flexible and efficient framework for X-ray imaging experiments simulation

The flexible and efficient framework syris is presented and its capabilities for the simulation of four-dimensional X-ray imaging experiments are demonstrated by two exemplary applications.

Accepted 23 August 2017

Characterization of a sCMOS-based high-resolution imaging system

The detection system is a key part of any imaging station. Here the performance of the novel sCMOS-based detection system installed at the ID17 biomedical beamline of the European Synchrotron Radiation Facility and dedicated to high-resolution computed-tomography imaging is analysed.

Accepted 18 August 2017

Characterization of X-ray gas attenuator plasmas by optical emission and tunable laser absorption spectroscopies

A study on the plasma generated on a high-power X-ray gas attenuator is presented, characterizing its dependence on gas pressure, gas type, X-ray beam size and absorbed power.

Accepted 18 August 2017

Post-sample aperture for low background diffraction experiments at X-ray free-electron lasers

Diffraction experiments with weakly scattering samples often suffer from a low signal-to-noise ratio due to unwanted background scatter. Improving the signal-to-noise ratio for single-particle imaging experiments is particularly important as the diffraction signal is very weak. Here, a simple way to minimize the background scattering by placing an aperture downstream of the sample is demonstrated.

Accepted 16 August 2017

Simulations of Co-GISAXS during kinetic roughening of growth surfaces


Accepted 16 August 2017

Scanning X-ray diffraction on cardiac tissue: automatized data analysis and processing

An entire tissue slice of a mouse heart has been analyzed by scanning X-ray diffraction, using a micrometer spot sized beam and analyzed using an analysis toolbox that is provided for general use. In this way, variations of the local molecular structure parameters of the sarcomere, the basic structural unit of the myofibrils which make up muscle fibers, can be assessed, such as local orientation, strain and variation in filament lattice spacing.

Accepted 15 August 2017

A novel method for resonant inelastic soft X-ray scattering via photoelectron spectroscopy detection

A description of the concept and first test of a photoelectron-based method for measuring inelastic X-ray scattering is given.

Accepted 14 August 2017

Aberration-free aspherical lens shape for shortening the focal distance of an already convergent beam

The ideal lens surface for refocusing an already convergent beam is found to be one sheet of a Cartesian oval. This result is applied to the optimal construction of a compound refractive lens for X-ray nanofocusing.

Accepted 10 August 2017

Electron and photon diagnostics for plasma acceleration based FELs


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Journal logoIUCrData
IUCrData

Accepted 25 September 2017

2-[Tris(pyridin-2-yl)meth­yl]pyridinium trans-bis­(aceto­nitrile)­tetra­chlorido­ruthenate(III) aceto­nitrile monosolvate

In the title compound, the 2-[tris­(pyridin-2-yl)meth­yl]pyridinium ion, monoprotonated species of tetra­kis­(pyridin-2-yl)methane, forms an intra­molecular N—H⋯N hydrogen bond between the pyridinium and one of the pyridine rings. The trans-bis­(aceto­nitrile)­tetra­chloro­ruthenate(III) anions form an undulating sheet parallel to the ac plane by C—H⋯Cl hydrogen bonds.

Accepted 24 September 2017

1-Methyl-3-(2-methyl­phen­yl)-4-phenyl-1H-pyrazolo­[3,4-d]pyrimidine

The pyrazolo­pyrimidine unit is slightly twisted while π-stacking inter­actions between pyrimidine moieties form centrosymmetric dimers. Offset π-stacking inter­actions between dimers form chains along the b-axis direction.

Accepted 21 September 2017

Potassium 3-formyl-[1,1′-biphen­yl]-4-olate monohydrate

The title salt was synthesized from 5-bromo­salicyl­aldehyde and a phenyl­boronic acid derivative using the Suzuki–Miyaura cross-coupling reaction (Miyaura & Suzuki, 1979).

Accepted 20 September 2017

5-(5-Chloro-2-hy­droxy­benzo­yl)-1-methyl-3-nitro­pyridin-2(1H)-one

In the title compound, the dihedral angle between the planes of the benzene and pyridine rings is 55.30 (13)°. In the crystal, mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional framework.

Accepted 12 September 2017

7′-Nitro-6′-phenyl-1′,6′,7′,7a′-tetra­hydro-spiro[indeno[1,2-b]quinoxaline-11,5′-pyrrolo[1,2-c][1,3]thiazole]

In the new spiro­pyrroline-thia­zole compound, the five-membered thia­zole and pyrrolidine groups adopt envelope conformations. The mol­ecular structure features intra­molecular C—H⋯N and C—H⋯O inter­actions. The crystal structure features C—H⋯N and C—H⋯O inter­actions, which form ring and chain motifs.


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