forthcoming articles

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

Accepted 27 November 2015

Real-time direct and diffraction X-ray imaging of irregular silicon wafer breakage

Crack propagation in a Si wafer under thermal stress is depicted by combining diffraction and transmission X-ray imaging. The use of synchrotron radiation allows for high imaging frame rates required to follow the crack dynamics in real time.

Accepted 9 November 2015

Rapid experimental SAD phasing and hot-spot identification with halogenated fragments

4-Bromopyrazole and 4-iodopyrazole bind to many small molecule binding hot spots in target proteins. This promiscuous binding enables the use of these compounds for experimental phase determination by single-wavelength anomalous dispersion (SAD). The low cost and safety of the compounds make them excellent choices for addition to the protein crystallographer's toolkit.

Accepted 4 November 2015

Yes, one can obtain better quality structures from routine X-ray data collection

Single-crystal X-ray diffraction data should be collected to the highest resolution as this allows for refinement of more reliable structural, thermal and dependent parameters. The results of refinements using a transferable aspherical atomic model of electron density (TAAM) appear to be in far better agreement with neutron results than the corresponding Independent Atom Model (IAM) results for all parameters, all resolutions and all compounds, and we advocate the use of this approach instead of IAM.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 16 November 2015

Eighteenth-century forms of quasicrystals

This contribution analyses the symmetry of some crystal models published in 1783 by Romé de L'Isle. Our analysis shows that such models have the external symmetry of quasicrystals.

Accepted 4 November 2015

The Basics of Crystallography and Diffraction

Accepted 14 October 2015

Structure of ordered coaxial and scroll nanotubes: general approach

The structure of ordered multiwalled coaxial and cylindrical scroll nanotubes is described on the basis of a primitive oblique cell and a cylindrical lattice. Coordinates of the atoms in the nanotube are achieved by the transfer of its bulk analogue structure onto a cylindrical surface with a circular or spiral cross section.

Accepted 8 October 2015

What is an `ideally imperfect' crystal? Is kinematical theory appropriate?

This paper describes the diffraction from imperfect crystals and the applicability of kinematical theory.

Accepted 29 September 2015

Merohedral twins revisited: quinary twins and beyond

The generalization of lattice invariance in merohedral twins to {\bb Z}-module invariance is discussed.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 20 November 2015

Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbent

A combination of neutron powder diffraction and first-principles density functional theory calculations is used to understand the gas-sorption mechanisms of porous coordination polymers. This work overviews experimental and computational approaches taken to study these materials and the type of information that is obtained. This information includes the guest-responsive behaviour of the framework and the interaction between the host and the guest molecules, and between the guest molecules, that govern the gas sorption properties of the solid.

Accepted 20 November 2015

Structure–property relationships in lithium superionic conductors having a Li10GeP2S12-type structure

Based on neutron diffraction data, the present study reports the structural characteristics and related effects on conductivity for Li10GeP2S12 (LGPS)-type lithium superionic conductors.

Accepted 19 November 2015

Oxyanion induced variations in domain structure for amorphous cobalt oxide oxygen evolving catalysts, resolved by X-ray pair distribution function analysis

Amorphous thin-film oxygen evolving catalysts, OECs, of first-row transition metals show promise to serve as self-assembling materials in solar-driven, photoelectrochemical `artificial leaf' devices. This report demonstrates the ability to use high-energy X-ray scattering and atomic pair distribution function analyses, PDF, to resolve structure in amorphous metal oxide catalysts films, and is applied here to resolve domain structure differences induced by oxyanion substitution during the electrochemical assembly of amorphous cobalt oxide catalyst films.

Accepted 9 November 2015

Microwave-assisted synthesis and electrochemical evaluation of VO2 (B) nanostructures

An in-situ X-ray absorption spectroscopy comparison of nanostructured VO2 (B) positive intercalation electrodes synthesized by solvothermal and microwave assisted routes, highlighting the effect of morphological differences on electrochemical performance and oxidation state evolution, is presented.

Accepted 21 October 2015

Structural diversity in hybrid organic–inorganic lead iodide materials

The structures of seven hybrid organic–inorganic lead iodide compounds and solvates, related to the photovoltaic material methylammonium lead iodide, have been elucidated. The dimensionality of the inorganic lead iodide component varies from zero-dimensional, discrete [PbI6]4− anions to two-dimensional [PbI4]2− sheets depending on the geometry and hydrogen-bonding behaviour of the counter organic molecular cation.

Accepted 19 October 2015

Disorder in the composite crystal structure of the manganese `disilicide' MnSi1.73 from powder X-ray diffraction data

The crystal structure of the higher manganese silicide MnSi1.7 is disordered incommensurate composite at temperatures not higher than 1273 K.

Accepted 14 October 2015

Charge distribution as a tool to investigate structural details. IV. A new route to heteroligand polyhedra

A new, more general approach to treat heteroligand polyhedra in the Charge Distribution algorithm is presented.

Accepted 13 October 2015

A temperature-induced order–disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine

A temperature driven, single-crystal to single-crystal, first-order phase transition is reported and the structures and interaction schemes in both phases analyzed. A π⋯π ↔ C—H⋯π `switching' is deemed to be a possible driving force of the transition.

Accepted 6 October 2015

Intrinsic flexibility of porous materials; theory, modelling and the flexibility window of the EMT zeolite framework

Framework materials possess intrinsic flexibility which can be investigated using geometric simulation. We review framework flexibility properties in energy materials and present novel results on the flexibility window of the EMT zeolite framework containing 18-crown-6 ether as a structure directing agent (SDA).

Accepted 4 October 2015

Salt Screening and Characterization of Ciprofloxacin

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 23 November 2015

The first crystal structures of six- and seven-membered tellurium- and nitro­gen-containing (Te—N) heterocycles: 2H-1,4-benzo­tellurazin-3(4H)-one and 2,3-di­hydro-1,5-benzo­tellurazepin-4(5H)-one

The structures of a six- and a seven-membered tellurium- and nitro­gen-containing (Te—N) heterocycle represent the first structurally characterized members of their respective classes. When compared to their sulfur analogs, they exhibit slightly greater deviations from planarity to accommodate the larger chalcogenide atom. Inter­molecular N—H⋯O hydrogen bonding forms centrosymmetric R_{2}^{2}(8) dimers in the six-membered hetereocyclic compound and chains in the seven-membered hetereocyclic compound, while inter­molecular Te⋯O contacts exist in the former. [OK]

Accepted 10 November 2015

Synthesis, crystal structure and magnetic properties of a two-dimensional cyanide-based heterometallic coordination polymer with cationic piperazinium ligands: poly[aqua­tetra-μ2-cyanido-κ8C:N-dicyan­ido-κ2C-(piperazinium-κN4)cobalt(III)copper(II)]

A two-dimensional cyanide-bridged bimetallic coordination polymer [CuIICoIII(CN)6(Hpip)(H2O)]n (Hpip is piperazinium) exhibits a two-dimensional (4,4) grid-like structure, in which cationic [CuII(Hpip)(H2O)]3+ and anionic [CoIII(CN)6]3− units are linked through bridging cyanide ligands. The grid is further extended into a three-dimensional supra­molecular network through hydrogen-bonding inter­actions. A magnetic investigation shows anti­ferromagnetic coupling in the compound.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 25 November 2015

Mask-based approach to phasing of single-particle diffraction data

A procedure is suggested for ab initio phasing of diffraction data for single-particle studies. The procedure is based on Monte Carlo type search for connected binary masks approximating electron density distribution.

Accepted 24 November 2015

Initiating heavy-atom-based phasing by multi-dimensional molecular replacement

A strategy is presented to set up an n-dimensional molecular-replacement parameter matrix (MRPM) search using anomalous difference Fourier maps from related data sets to uncover weak, but correct, molecular-replacement solutions for heavy-atom substructure determination and subsequent experimental phasing.

Accepted 23 November 2015

A new default restraint library for the protein backbone in PHENIX: a conformation-dependent geometry goes mainstream

The default geometry restraints used in PHENIX for the protein backbone have been upgraded to account for the known conformation dependencies of bond angles and lengths.

Accepted 19 November 2015

Re-refinement of the spliceosomal U4 snRNP core-domain structure

The structure of the spliceosomal U4 snRNP core domain has been re-refined following molecular replacement using the minimal U1 snRNP as a search model. RNA-omit maps show that the U4 Sm-site nucleotides AAUUUUU are bound to the seven Sm proteins SmF–SmE–SmG–SmD3–SmB–SmD1–SmD2 in the same manner as the U1 Sm-site nucleotides AAUUUGU, except at the U-to-G substitution in SmD1.

Accepted 17 November 2015

Efficient merging of data from multiple samples for determination of anomalous substructure

The benefits of using local scaling and optimization of anomalous signal (as implemented in PHENIX) for merging data sets from many crystals for determination of the substructure for weak anomalous scatterers are examined.

Accepted 15 November 2015

Radiation-damage-induced phasing: a case study using UV irradiation with light-emitting diodes

A case study of radiation-damage-induced phasing is discussed using UV-LEDs to induce specific radiation damage.

Accepted 15 November 2015

In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures

A method for performing high-throughput in situ serial X-ray crystallography with soluble and membrane proteins in the lipid cubic phase at cryogenic temperatures (100 K) is described. It works with nanogram to single-digit microgram quantities of protein and lipid (and ligand when present), and is compatible with both high-resolution native data collection and experimental phasing without the need for crystal harvesting.

Accepted 15 November 2015

Structure of D-alanine-D-alanine ligase from Yersinia pestis: nucleotide phosphate recognition by the serine loop

Five crystal structures of D-alanine-D-alanine ligase (DDL) from Y. pestis have been determined at 1.7–2.5 Å resolution: apo, AMP-bound, ADP-bound, adenosine 5′-(β,γ-imido) triphosphate (AMPPNP)-bound and D-alanyl-D-alanine- and ADP-bound structures. The serine loop is mainly responsible for the conformational change in the substrate nucleotide phosphates.

Accepted 14 November 2015

Atomic resolution experimental phase information reveals extensive disorder and bound 2-methyl-2,4-pentanediol in Ca2+-calmodulin

Experimental phase information at 1.0 Å resolution was used to validate a more complete multiple conformation model of Ca2+-calmodulin disorder and identified bound 2-methyl-2,4-pentanediol (MPD) in multiple regions of the protein. This bound MPD is likely to contribute to some of the previously noted peculiar features of the Ca2+-calmodulin crystal structure.

Accepted 13 November 2015

Radiation damage and derivatization in macromolecular crystallography: a structure factor's perspective

Both site-specific radiation damage and heavy-atom derivatization result in small changes to the intensity of reflections. The size of change owing to each is calculated and compared for individual reflections.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 26 November 2015

Crystal structure of (Z)-3-allyl-5-(4-chloro­benzyl­idene)-2-sulfanyl­idene-1,3-thia­zolidin-4-one

Accepted 26 November 2015

Crystal structure of 4-(4-meth­oxy­phen­oxy)benzaldehyde

Accepted 25 November 2015

Crystal structure of 8-iodo­quinolinium tetra­chlorido­aurate(III)

Accepted 23 November 2015

Crystal structure of bis­(1,3-di­amino­propane-κ2N,N′)bis­[2-(4-nitro­phen­yl)acetato-κO]zinc(II)

Accepted 19 November 2015

Accepted 16 November 2015

Crystal structure of di­aqua­bis­(2,6-di­methyl­pyrazine-κN)bis­(thio­cyanato-κN)cobalt(II) 2,5-di­methyl­pyrazine monosolvate

Accepted 3 November 2015

Crystal structure of catena-poly[N,N,N′,N′-tetra­methyl­guanidinium [(chlorido­cadmate)-di-μ-chlorido]]

The structure of the title salt, {(C5H14N3)[CdCl3]}n, consists of infinite zigzag polyanionic 1[CdCl4/2Cl1/1] chains held together by tetra­methyl­guanidinium cations through N—H⋯Cl hydrogen bonds, leading to a layered structure parallel to (010).
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 20 November 2015

Crystallization of nepenthesin I using a low-pH crystallization screen

The aspartic protease from N. gracilis was crystallized in complex with the inhibitor pepstatin A using a newly formulated low-pH screen. X-ray diffraction data showed that the crystals diffracted to 2.8 Å resolution.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 25 November 2015

A-site order in rhombohedral perovskite-like oxides La2−xSrxCoTiO6 (0.6 ≤ x ≤ 1.0)

Two composition-driven phase transitions are observed in the series La2−xSrxCoTiO6 (0.0 ≤ x ≤ 1.0) which can be discussed on the basis of the internal pressure associated with Sr doping using the symmetry-adapted modes formalism.

Accepted 25 November 2015

High-temperature dynamic octahedral tilting in the ionic conductor Sr11Mo4O23

This work presents the thermal evolution of the crystal structure at high temperature of Sr11Mo4O23, studied "in-situ" by neutron powder diffraction (NPD) data. The crystallographic features reported here provide an interesting explanation of the increase in the ionic conductivity.

Accepted 16 November 2015

Analysis of stresses and crystal structure in the surface layer of hexagonal polycrystalline materials – a new methodology based on grazing incident diffraction

Multireflection grazing-incidence X-ray diffraction (MGIXD ) was used to determine the stress- and strain-free lattice parameter in the surface layer of mechanically treated titanium samples. In this work the development of MGIXD enabling determination not only stresses but also c/a and a0 strain free lattice parameters in hexagonal polycrystalline materials is presented and tested

Accepted 16 November 2015

The Small-Angle Neutron Scattering (SANS) instrument D33 at the Institut Laue Langevin

This article provides a detailed technical description of the D33 small-angle neutron scattering (SANS) instrument at the ILL and serves as a technical reference for users of the instrument.

Accepted 16 November 2015

EBSD study of the morphology and orientation of the primary and eutectic phases in Al—Cu alloys during solidification under a strong magnetic field

Accepted 16 November 2015

A portable, general-purpose application programming interface for CIF 2.0

- A C-language application programming interface and implementation are described that enable software developers to readily incorporate CIF 2.0 (and earlier) support into their applications.

Accepted 16 November 2015

Caution to ambiguities in similar expressions of orientation relationships

The crystal symmetries of the parallel elements were analyzed to indicate the ambiguities in similar {hkl}/<uvw> expressions of orientation relationships

Accepted 13 November 2015

Spin echo modulated small angle neutron scattering using superconducting magnetic Wollaston prisms

The spin echo modulated small angle neutron scattering (SEMSANS) technique has been implemented using two superconducting magnetic Wollaston prisms at a reactor neutron source and used to measure the spatial correlation function of colloidal silica particles in a suspension. Monte Carlo simulation is used to understand and further improve its performances.

Accepted 12 November 2015

Probing the Absolute Scattering Intensity by Means of a Lab-based SAXS Camera Using an Imaging Plate Detector

Absolute intensity calibration of a lab-based SAXS camera equipped with an imaging plate (IP) detector is performed by means of various silica sols, serving as secondary standards. The good performance of the IP detector provides reliable data in absolute units. To test the IP detector Stöber silica nanoparticles were analyzed. The volume fractions and particle number densities show a good agreement with theoretical values predicted for the Stöber reaction.

Accepted 10 November 2015

Size and shape of graphene layers in commercial carbon blacks established by Debye refinement

The geometry of graphene layers in two commercial carbon blacks has been established from powder diffraction data using refinement based on the Debye equation. The ordered regions within the layers are curved and essentially non-circular.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 25 November 2015

The LCLS variable energy hard X-ray single shot spectrometer

Engineering design, implementation and operation of a new hard X-ray variable energy single-shot spectrometer for characterizing the LCLS X-ray FEL spectral properties are reported.

Accepted 18 November 2015

Growth of nano-dots on the grazing-incidence mirror surface under FEL irradiation

A new physical phenomenon is experimentally detected and theoretically explained: the growth of nano-dots on the grazing-incidence mirror surface under irradiation by the free-electron laser FLASH.

Accepted 18 November 2015

MagneDyn: the beamline for magneto dynamics studies at FERMI

The optical design and expected performances of the forthcoming beamline MagneDyn at the FERMI free-electron laser user facility is reported. After discussing the scientific case and the FERMI capabilities the main components of the beamline are described, showing the feasibility for ultra-fast magnetic dynamics experiments in the VUV/soft X-ray range for the future users.

Accepted 16 November 2015

Imaging lung tissue oscillations using high-speed X-ray velocimetry

High-speed synchrotron-based lung imaging was used to measure the penetrance of pressure oscillations imparted at the mouth during a forced oscillation test.

Accepted 16 November 2015

An efficient plane-grating monochromator based on conical diffraction for continuous tuning in the entire soft X-ray range including tender X-rays (2–8 keV)

The optimization of an efficient plane-grating monochromator for covering the entire soft X-ray range with photon energies up to about 8 keV is described. The instrument is based on the operation of a plane grating in conical diffraction, which can provide high efficiency over a large, and presently rather uncommon, tuning range for grating monochromators.

Accepted 15 November 2015

Investigation of the polarization state of dual APPLE-II undulators

Complete polarization analysis of the photon beam produced by a dual APPLE-II undulator configuration using a multilayer-based soft X-ray polarimeter is given.

Accepted 15 November 2015

BL2D-SMC, the supramolecular crystallography beamline at the Pohang Light Source II, Korea

Beamline BL2D-SMC for supramolecular crystallography installed with various instruments at Pohang Light Source (Korea) is described.

Accepted 15 November 2015

One-dimensional ion-beam figuring for grazing-incidence reflective optics

One-dimensional ion beam figuring for one-dimensional synchrotron optics is presented.

Accepted 11 November 2015

Photon transport of the superradiant TeraFERMI THz beamline at the FERMI free-electron laser

The optical design and expected performances of the TeraFERMI beamline under construction at the FERMI free-electron laser user facility is reported. After discussing the scientific case and the FERMI capabilities, the main components of the beamline as well as the foreseen experiments are described.

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