forthcoming articles

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

Accepted 18 October 2016

Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding

The role of the two tryrosine gating residues in the binding affinity of subsituted mannosides of FimH is investigated using a combination of mutagenesis, X-ray crystallography, affinity measurements and molecular simulation. In contrast to the Y48A mutation, we clearly show that the mutation Y137A relaxes the binding site prematurely, whereby the stringent selectivity of the FimH lectin for mannose is disrupted and the binding affinity drops.

Accepted 17 October 2016

Fifteen years of the Protein Crystallography Station: the coming of age of macromolecular neutron crystallography

This article highlights scientific and technical contributions from the Protein Crystallography Station at Los Alamos, the first purpose-built macromolecular crystallography station at a spallation neutron source.

Accepted 13 October 2016

A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution

In situ crystallization using a Kapton sandwich assembly allows diffraction data to be recorded from multiple protein crystals at room temperature with millisecond temporal resolution at high-brilliance synchrotron X-ray radiation sources.

Accepted 10 October 2016

Resolution of ab initio shapes determined from small-angle scattering

A quantitative measure of the resolution of the ab initio shapes reconstructed from small-angle scattering data is introduced based on the variability of the reconstructed ensembles. The new measure is validated in simulated examples and its efficiency has been demonstrated in applications to experimental data.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 24 September 2016

How many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?

Accepted 21 September 2016

Thermal evolution of Mg–Al and Ni–Al layered double hydroxides: the structure of the dehydrated phase

A loss of water molecules leads to the topotactic transformation of the initial structure of Mg–Al and Ni–Al layered double hydroxides having a hydrotalcite-like structure and consisting of 3R1 and 2H1 layered fragments with trigonal prismatic interlayers. The structure of the dehydrated phase comprises turbostratically disordered 3R2 and 1H layered fragments with octahedral interlayers that can be related to the change in orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.

Accepted 21 September 2016

A total scattering Debye function analysis study of faulted Pt nanocrystals embedded in a porous matrix

An algorithm enabling the active usage of deformation fault probabilities in face-centred cubic metals within the Debye scattering equation approach implemented in the DEBUSSY suite, and the subsequent characterization of Pt nanocrystals grown in a nanoporous silica matrix are presented.

Accepted 21 September 2016

100 years of Debye's scattering equation

Debye's scattering equation constitutes the most accurate description of the intensity scattered by an ideal powder. Milestone applications and theoretical developments are reviewed and discussed.

Accepted 31 August 2016

2-Periodic self-dual tilings

All uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.

Accepted 30 August 2016

Constraint-induced direct phasing method

Accepted 27 August 2016

Revisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffraction

Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.

Accepted 24 August 2016

Peter J. W. Debye – a whole life devoted to science

Debye's works on the origin and evolution of the scattering equation and its first uses are briefly re-examined. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed.

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.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 5 October 2016

Accurate hydrogen parameters for the amino acid L-leucine

Modern neutron Laue diffraction has been used to determine the structure of the primary amino acid L-leucine.

Accepted 4 October 2016

(Na,□)5[MnO2]13 nanorods: a new tunnel structure for electrode materials determined ab-initio and refined through a combination of electron and synchrotron diffraction data

Octahedral molecular sieves (OMS) attract increasing interest in the search for novel electrode materials for energy storage and water desalination. While a nanometric particle size is desirable for such applications, this makes ordinary single-crystal characterization difficult and many OMS structures are still waiting for elucidation. Here, we present the long awaited structure of a well known material, (Na,□)5[MnO2]13, resolved by a combination of electron diffraction tomography, dynamical scattering theory and X-ray powder Rietveld refinement. A new type of tunnel structure was found, able to explain previously reported electrochemical properties. This structure also suggests a possible mechanism for topotactic transformations between different manganese oxide OMS frameworks.

Accepted 4 October 2016

Hydrogen-substituted β-tricalcium phosphate synthesized in organic media

A hydrogen substitution mechanism, previously unknown in pure β-tricalcium phosphate, was discovered in crystals precipitated from ethylene glycol solutions. The structure was described by means of Rietveld refinement of powder X-ray diffraction data and corroborated by chemical analysis and IR spectroscopy.

Accepted 26 September 2016

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

This article describes an important improvement in the CrystalPredictor II code: adaptive Local Approximate Models (LAMs). This improvement allows the most efficient use of computational effort to cover a flexible molecule's conformational space, and is illustrated with a crystal structure prediction (CSP) investigation into the sixth blind test molecule 26.

Accepted 16 September 2016

Two cubic phases in kimzeyite garnet from the type locality Magnet Cove, Arkansas

Two cubic phases in a kimzeyite crystal create optical anisotropy that results from strain originating from structural mismatch. Two different mechanisms, namely epitaxial growth and exsolution on cooling, give rise to the two phases.

Accepted 13 September 2016

CuII and ZnII β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis­(4-pyridyl)­ethane

The supramolecular potential of pyrimidin-2-amine has been evaluated in comparison with the well established bridging ligands pyrazine and 1,2-bis­(4-pyridyl)­ethane on the 4,4,4-trifluoro-1-phenylbutane-1,3-dionato copper(II) and zinc(II) moieties.

Accepted 5 September 2016

Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation

Mefenamic acid and tolfenamic acid form solvates with selected substituted pyridines. The crystal structures, thermal stability, desolvation studies and other modes of preparation were also determined.

Accepted 2 September 2016

Vacancy pairing and superstructure in the high-pressure silicate K1.5Mg2Si2O7H0.5: a new potential host for potassium in the deep Earth

The superstructure of a novel high-pressure hydrous silicate K1.5Mg2Si2O7H0.5 relevant to the water budget of the Earth's mantle has been determined and its crystal chemistry discussed in relation to its stabilization at mantle conditions.

Accepted 22 August 2016

Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate

The hydrogen-bonded ferroelectric material rubidium hydrogen sulfate has been investigated through a combination of high-pressure X-ray diffraction and neutron Laue diffraction. This study confirms the order–disorder origin of the ferroelectric transition as well as fully characterizing the high-pressure phase transition.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 13 October 2016

Synthesis and characterization of the first cadmium(II)–organic supra­molecular coordination compound based on the multifunctional 2-amino-5-sulfo­benzoic acid ligand

In the first cadmium(II)–organic supra­molecular coordination compound based on the multifunctional ligand 2-amino-5-sulfo­benzoic acid, inter­molecular hydrogen bonds link the mononuclear units into a novel threefold polycatenated two-dimensional (4,4) supra­molecular layer, which is further extended into a three-dimensional supra­molecular network through strong inter­layer hydrogen bonds. The complex exhibits an irreversible dehydration–rehydration behaviour and a weak blue fluorescence emission in the solid state.

Accepted 11 October 2016

Hydrogen-bonding synthons in lamotrigine salts: 3,5-di­amino-6-(2,3-di­chloro­phen­yl)-1,2,4-triazin-2-ium 2-[(2-carb­oxy­phen­yl)disulfan­yl]benzoate in its monohydrate and anhydrous forms

Two forms of lamotrigine di­thio­benzoate (i.e. the hydrate and the anhydrous form) have as the main structural motif a hydrogen-bonded tetra­mer made up of three concatenated R_{2}^{2}(8) elemental synthons.

Accepted 10 October 2016

A new three-dimensional manganese(II) coordination polymer based on the 1,3,5-tris­[(1H-imidazol-1-yl)meth­yl]benzene ligand

In the crystal structure of a new MnII complex, obtained using flexible imidazole-containing 1,3,5-tris­[(1H-imidazol-1-yl)meth­yl]benzene (timb) ligands with manganese sulfate through solvothermal reaction, the MnII atom adopts an octa­hedral geometry and adjacent MnII centres are linked by timb ligands to generate a two-dimensional layered structure. The two-dimensional sheets are further connected into a three-dimensional porous network by bridging anionic sulfate ligands.

Accepted 10 October 2016

Synthesis and characterization of four organic–inorganic salts: sulfates of 2-amino­pyridinium derivatives

The synthesis, crystal structures and Hirshfeld surface analysis of four new organic–inorganic salts are reported. Extensive three-dimensional hydrogen-bonding patterns are formed.

Accepted 10 October 2016

Engineering crystals that facilitate the acyl-transfer reaction: insight from a comparison of the crystal structures of myo-inositol-1,3,5-orthoformate-derived benzoates and carbonates

The crystal structures of the benzoate, carbonate and thio­carbonate derivatives of myo-inositol 1,3,5-orthoformate are compared and correlated with their inter­molecular acyl-transfer reactivity. Compounds that showed facile inter­molecular acyl-transfer reactivity showed a favourable orientation of the reactive groups, i.e. electrophile (C=O) to nucleophile (–OH), with the requisite geometry in their crystal structures. In contrast, compounds that did not exhibit inter­molecular acyl-transfer reactions are devoid of reactive geometry.

Accepted 7 October 2016

Ethyl 4-(9H-carbazol-9-yl)benzoate: fivefold superstructure with ten crystallographically independent mol­ecules refined from a twinned crystal

The crystal structure of ethyl 4-(9H-carbazol-9-yl)benzoate revealed a surprisingly large number of independent mol­ecules per unit cell and an intricate packing motif.

Accepted 4 October 2016

Solid-state NMR and short-range order in crystalline oxides and silicates: a new tool in paramagnetic resonances

In many oxide and silicate materials containing paramagnetic components at the hundreds of ppm to many percent level, high-resolution solid-state NMR spectra can provide important new types of information about short-range cation order/disorder, through often-large effects of unpaired electron spins on nuclear spins.

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.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 19 October 2016

Ultrahigh-resolution centrosymmetric crystal structure of Z-DNA reveals the massive presence of alternate conformations

The crystal structure of racemic Z-DNA solved at an ultrahigh resolution of 0.78 Å in a centrosymmetric space group shows the massive presence of multiple conformations, not only of the backbone but also at some base pairs. The structure also reveals novel hydration patterns and an unusual double-helix packing pattern.

Accepted 18 October 2016

Quadruple space-group ambiguity owing to rotational and translational noncrystallographic symmetry in human liver fructose-1,6-bis­phosphatase

The crystal structure of the liver isoform of human fructose-1,6-bisphosphatase in the active R-state conformation was determined by molecular replacement using data from a crystal with noncrystallographic rotational symmetry and pseudo-translation. Owing to an almost perfect placement of noncrystallographic symmetry elements, quadruple space-group ambiguity within the same Laue symmetry arises, including two enantiogenic pairs. The origins of space-group ambiguity, the assignment of the correct space group, refinement and model properties are discussed.

Accepted 17 October 2016

An editor for generation and customisation of geometry restraints

Obtaining a restraint dictionary for novel ligands or improving restraints for known ligands can require their manual modification. This can be tedious and error-prone. REEL is a restraints editor that provides quick, easy and accurate development allowing for global changes and fine-tuning of individual restraints.

Accepted 13 October 2016

Combining X-ray and neutron crystallography with spectroscopy

The use of neutron crystallography and in situ spectroscopy to study enzyme mechanism is discussed.

Accepted 12 October 2016

Twilight reloaded: the peptide experience

The potential causes of severe misinterpretation of peptide density in a significant number of protein-peptide complex structures are analyzed, together with suggestions for good practice and specific education aimed to minimize over-interpretation and mistakes in protein-peptide complex structure models.

Accepted 12 October 2016

On the interpretation of reflectivity data from lipid bilayers in terms of molecular-dynamics models

A method is presented for producing continuous scattering length density profiles from simulated molecular-dynamics structures of biomembranes for the analysis of reflectometry data from lipid layers.

Accepted 7 October 2016

Cures vs Profits. Successes in Translational Research. By James Lyons-Weiler. World Scientific, 2016. Softback. Pp. 360. Price GBP 18.00. ISBN 978-981-4730-14-3

Accepted 7 October 2016

Structure of the cyanobactin oxidase ThcOx from Cyanothece sp. PCC 7425, the first structure to be solved at Diamond Light Source beamline I23 by means of S-SAD

The first crystal structure of ThcOx, a cyanobactin oxidase, has been determined to 2.65 Å resolution using S-SAD phasing. This is the first structure reported from the purpose-designed long-wavelength beamline I23 at Diamond Light Source.

Accepted 17 September 2016

A public database of macromolecular diffraction experiments

The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC) is a large, scalable, and searchable web-accessible archive of protein crystallography diffraction experiments organized according to metadata.

Accepted 9 September 2016

Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis

A guide to how the Cambridge Structural Database can be used to aid macromolecular crystallography.

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

Accepted 19 October 2016

Crystal structure of a compact three-dimensional metal–organic framework based on Cs+ and (4,5-di­cyano-1,2-phenyl­ene)bis­(phospho­nic acid)

The three-dimensional metal–organic framework compound prepared from Cs+ and the organic linker 4,5-di­cyano-1,2-phenyl­ene)bis­(phospho­nic acid is based on an irregular CsO8N2 coordination center comprising a single monodentate hydro­nium O-atom donor, together with multiple bridging links to the two phospho­nate O-atom donors and to the two nitrile N-atom donors.

Accepted 19 October 2016

Crystal structures of 2′-benzoyl-1′-(4-methyl­phenyl)-1,1′,2,2′,5′,6′,7′,7a′-octa­hydro­spiro­[indole-3,3′-pyrrolizin]-2-one and 2′-(4-bromo­benzoyl)-1′-(2-chloro­phen­yl)-1,1′,2,2′,5′,6′,7′,7a′-octa­hydro­spiro­[indole-3,3′-pyrrolizin]-2-one

The chemical modifications in terms of changes in substituents in the title compounds have not affected the type nor strength of two defining inter­molecular inter­actions present in both crystal structures.

Accepted 19 October 2016

Crystal structure of 2,4-di-tert-butyl-6-(hy­droxy­methyl)­phenol

The crystal structure of 2,4-di-tert-butyl-6-hy­droxy­methyl­phenol is presented.

Accepted 19 October 2016

Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate: a new polymorph of L-dopa HCl and isotypic with its bromide counterpart

The crystal structure of new monoclininc polymorph of L-dopa HCl is reported, and hydrogen-bonding inter­actions are discussed.

Accepted 18 October 2016

Crystal structure of 9-(di­bromo­meth­yl)-1,1-di­fluoro-3,7-di­methyl-1H-[1,3,5,2]oxadi­aza­borinino[3,4-a][1,8]naphthyridin-11-ium-1-uide

The mol­ecule in the title compound, C12H10BBr2F2N3O, exhibits point group symmetry m.

Accepted 18 October 2016

Crystal structure of catena-poly[[(N,N-di­ethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide-κN1)silver(I)]-μ-nitrato-κ3O,O′:O]

The asymmetric unit of the title compound comprises one cafenstrole ligand mol­ecule and one silver nitrate ion. The coordination bonds between silver and oxygen atoms allow a continuous one-dimensional coordination polymer structure along [001]. The three-dimensional architecture is stabilized by C—H⋯O hydrogen bonds and C—H⋯π inter­actions

Accepted 18 October 2016

Channels with ordered water and bi­pyridine mol­ecules in the porous coordination polymer {[Cu(SiF6)(C10N2H8)2]·2C10N2H8·5H2O}n

The structure of a [Cu(SiF6)(C10H8N2)2]n coordination polymer with ordered 4,4′-bi­pyridine and water mol­ecule channels is described.

Accepted 18 October 2016

Mechanochemical synthesis and crystal structure of a 1:2 co-crystal of 1,3,6,8-tetra­aza­tri­cyclo[,8]undecane (TATU) and 4-chloro-3,5-di­methyl­phenol

In the crystal, the 1:2 co-crystalline adducts are linked by π–π stacking inter­actions.

Accepted 17 October 2016

Crystal structures of di[(μ-bromido)(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)] and bis­(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)

Mol­ecules of di[(μ-bromido)(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)], (I), and bis­(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV), (II), are dinuclear with one CP ligand and four Br ligands for each of the ZrIV atoms and mononuclear with two CP and two Br ligands for the ZrIV atom, respectively.

Accepted 17 October 2016

Crystal structure of catena-poly[bis­(tetra­ethyl­ammonium)[[di­aqua­(μ-dicyanamido-κN1)cobaltate(II)]-μ-dicyanamido-κ2N1:N5-[di­aqua­(μ-dicyanamido-κN1)cobaltate(II)]-di-μ-dicyanamido-κ4N1:N5] dicyanamide]

The title structure comprises a cation-templated anionic CoII-dicyanamide network composed of μ1,5-dicyanamide-bridged CoII chains inter-connected via μ1,5-dicyanamide bridges.

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Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 13 October 2016

Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system

Active JAK1 kinase domain was crystallized with MgADP and soaked in the presence of EDTA to allow displacement of the nucleotide by compounds of interest. This high-throughput method of structure determination may be widely applicable to other protein kinases and small-molecule ATP-competitive ligands.

Accepted 11 October 2016

The structure of the metallo-β-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor

The crystal structure of a triazolylthioacetamide inhibitor in complex with Verona integron-encoded metallo-β-lactamase 2 (VIM-2) is reported at a resolution of 1.50 Å. The structure shows that the inhibitor binds to the active site of the enzyme and reveals detailed information on the inhibitor interactions.

Accepted 11 October 2016

Natural and non-natural amino-acid side-chain substitutions: affinity and diffraction studies of meditope–Fab complexes

The structure–affinity relationship of meditope–cetuximab complexes is investigated by measuring their affinity using surface plasmon resonance and determining their structures using X-ray crystallography.

Accepted 4 October 2016

Crystal structure of fuculose aldolase from the Antarctic psychrophilic yeast Glaciozyma antarctica PI12

The 1.34 Å resolution crystal structure of fuculose aldolase from the psychrophilic yeast G. antarctica reveals characteristics of the enzymatic site.

Accepted 27 September 2016

Crystal structure of a phosphoribosyl anthranilate isomerase from the hyperthermophilic archaeon Thermococcus kodakaraensis

The crystal structure of a phosphoribosyl anthranilate isomerase from the hyperthermophilic archaeon T. kodakaraensis was determined in space groups P1 and C2 at 1.75 and 1.85 Å resolution, respectively.

Accepted 22 September 2016

Crystal structures of a yeast 14-3-3 protein from Lachancea thermotolerans in the unliganded form and bound to a human lipid kinase PI4KB-derived peptide reveal high evolutionary conservation

Crystal structures of a 14-3-3 protein (Bmh1) from the yeast L. thermotolerans in the unliganded form and in complex with a peptide from a human homologue (PI4KB) of its binding partner Pik1 reveal the high evolutionary conservation of 14-3-3 proteins. Indeed, the yeast 14-3-3 protein binds its human-derived ligand in a manner highly similar to that of human 14-3-3 proteins.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 10 October 2016

CrystalCMP: Easy-to-use tool for a fast comparison of the molecular packing

We introduce a new approach for a fast comparison of molecular packing and for identifying identical crystal structure motifs, which we tested on some real examples. The packing similarity is calculated from a simple formula including distances of molecular centres and relative orientations of molecular moieties inside the finite molecular cluster.

Accepted 6 October 2016


The program COMPaRS characterizes a similarity of two crystallographic maps using a method inspired by visual map comparison.

Accepted 3 October 2016

MAGNDATA: towards a database of magnetic structures. II. The incommensurate case

An incipient free database with more than 400 magnetic structures has been developed. Its section on incommensurate structures, described under the framework of superspace symmetry, is presented.

Accepted 1 October 2016

Structural phase transition in polycrystalline SnSe: a neutron diffraction study in correlation with thermoelectric properties

SnSe undergoes a phase transition immediately below the maximum thermoelectric performance temperature. The present "in-situ" neutron powder diffraction study establishes correlations between the structural evolution and the thermoelectric properties

Accepted 29 September 2016

X-ray diffraction from magnetically oriented microcrystal suspensions detected by a shutterless continuous rotation method

The magnetically oriented microcrystal suspension (MOMS) method is combined with the shutterless continuous rotation method in an attempt to determine the crystal structures from microcrystalline powder samples.

Accepted 29 September 2016

Extending the single-crystal quartz pressure gauge up to hydro­static pressure of 19 GPa

α-quartz has been re-investigated up to 19 GPa in various pressure media to provide precise equation-of-state parameters for its wide applicability as an internal diffraction standard in high-pressure experiments with diamond-anvil cells.

Accepted 23 September 2016

Dispersed SiC nanoparticles in Ni Observed by Ultra Small Angle X-ray Scattering

Accepted 23 September 2016

Faceted growth of ({\overline 1}103)-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate by using polarity inversion

Energetically less favorable [{\overline 1}103]-oriented GaN faceted domains on SiO2-patterned m-plane sapphire substrate is grown for the first time by utilizing spontaneous polarity inversion.

Accepted 22 September 2016

Laboratory X-ray characterization of a surface acoustic wave on GaAs: critical role of the instrumental convolution

It is demonstrated that a measurement of a surface acoustic wave amplitude can be performed on a laboratory diffractometer through a careful experimental procedure and an adequate data analysis. The importance of the fingerprint reduction and of geometrical correction factors due to finite experimental resolution are emphasized.

Accepted 21 September 2016

Crystallography of the Mg2Y precipitates in a damping Mg-Cu-Mn-Zn-Y alloy

The novel orientation relationship, the crystallographic morphology and the defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg-Cu-Mn-Zn-Y damping alloy has been reported in the present work.These results will shed light on the formation of the moveable dislocations and its association with the damping properties, which is critical in microstructure design of damping Mg alloys.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 7 October 2016

On the use of flat-fields for tomographic reconstruction

This paper proposes a flat-field correction method for X-ray computed tomography using the edges of \revision{the sinogram} (not shadowed by the sample) to adjust the best suited combination of flat-fields.

Accepted 6 October 2016

X-ray fluorescence at nanoscale resolution for multicomponent layered structures: a solar cell case study

The study of multilayer stacks (e.g. thin-film solar cells) by X-ray fluorescence requires a thorough account of the depth-dependent attenuation of incident and reflected X-ray beam intensity, as well as spatial thickness variations to achieve an accurate interpretation of the data. A procedure is presented that allows for the assessment of stoichiometric composition variations in high spatial resolution imaging by correcting for multiple effects.

Accepted 6 October 2016

Fast iterative reconstruction of data in full interior tomography

Efficient strategies to perform iterative reconstruction of underconstrained datasets in full interior tomography are presented.

Accepted 6 October 2016

Synchrotron-based phase-sensitive imaging of leaves grown from magneto-primed seeds of soybean

Synchrotron-radiation-based phase-contrast imaging of soybean leaves grown from magneto-primed seeds is presented.

Accepted 4 October 2016

Qu­antitative characterization of the X-ray beam at the Australian Synchrotron Imaging and Medical Beamline (IMBL)*

We have developed a comprehensive model of the Imaging and Medical Beamline at the Australian Synchrotron, validated it against a variety of experimental measurements, and demonstrated its versatility, reliability and robustness. The results presented are of particular relevance in X-ray imaging, tomography, radiotherapy and dosimetry.

Accepted 3 October 2016

Determination of copper nanoparticle size distributions with total reflection X-ray fluorescence spectroscopy

Accepted 23 September 2016

Development of tools to automate qu­antitative analysis of radiation damage in SAXS experiments

Radiation damage analysis with experimental SAXS data allows for the quantitative comparison of the efficacy of various additive radioprotectant compounds. Relevant extensions to RADDOSE-3D and the creation of a new visualization library to enable this study are presented.

Accepted 19 September 2016

Identification of the point of diminishing returns in high-multiplicity data collection for sulfur SAD phasing

A statistic based on the distribution of sets of signed anomalous differences is evaluated as a possible metric for defining the point at which the inclusion of additional data from a progressively more damaged crystal into a S-SAD phasing process will reduce the probability of successful phasing.
Journal logoIUCrData

Accepted 17 October 2016

[(Di­methyl­amino)­meth­yl]di­methyl­aza­nium bis­(tri­fluoro­methane­sulfon­yl)amide

The title mol­ecular salt, was obtained by a proton-transfer reaction between bis­(tri­fluoro­methane­sulfon­yl)amine and bis­(di­methyl­amino)­methane.

Accepted 15 October 2016


In the title compound, the triazole ring is inclined to the coumarin ring system by 78.53 (8)°. Inversion dimers linked by pairs of O—H⋯O hydrogen bonds occur in the crystal.

Accepted 14 October 2016

Zwitterionic 4-carb­oxy-2-(pyridinium-2-yl)-1H-imidazole-5-carboxyl­ate

In the zwitterionic title compound, the pyridine ring is close to coplanar with the imidazole ring; this conformation maintained by the presence of an intra­molecular O—H⋯O hydrogen bond. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules, giving a one-dimensional supra­molecular structure extending along the b-axis direction.

Accepted 14 October 2016

Bis(μ-4-amino-N-oxidobenzamide)­bis­[(4-amino-N-oxidobenzamide)­aqua­cobalt] dihydrate

The mol­ecular and crystal structure of the centrosymmetric binuclear title complex is reported. The crystal structure features O—H⋯O, N—H⋯O, and N—H⋯N hydrogen bonds.

Accepted 13 October 2016

2-Oxo-2H-chromen-3-yl 4-tert-butyl­benzoate

In this coumarin derivative, the benzoate group is oriented at a dihedral angle of 57.55 (9)° to the planar chromene ring. In the crystal, inversion-related mol­ecules are linked into dimers via a pair of C—H⋯O hydrogen bonds, generating R_{2}^{2}(12) loops.

Accepted 12 October 2016


The asymmetric unit contains two independent mol­ecules which are linked into dimers by two intra­molecular Npyrrole—H⋯Namine hydrogen bonds.

Accepted 12 October 2016


The title benzo­thia­zole derivative is almost planar, with the central benzene ring being inclined to the benzo­thia­zole ring and the di­ethyl­aniline ring by 4.05 (13) and 5.05 (13)°, respectively.

Accepted 12 October 2016


In the title compound, the triazole ring is inclined to the chromene ring system by 73.2 (1)°. In the crystal, mol­ecules are linked by O—H⋯N and C—H⋯O hydrogen bonds and C—H⋯π and π–π inter­actions, forming a three-dimensional framework.

Accepted 11 October 2016

(E)-4-(Benzo[b]thiazol-2-yl)-N-(pyridin-3-ylmethyl­idene)aniline hemihydrate

The title benzo­thia­zole derivative is relatively planar, with the dihedral angles between the central benzene ring and the benzo­thia­zole (r.m.s. deviation = 0.012 Å) and pyridine rings being 3.57 (6) and 10.12 (8)°, respectively.

Accepted 10 October 2016


The title compound is not completely planar with the dihedral angle between the benzene and side-arm being 17.4 (4)°. The key feature of the mol­ecular packing is the formation of centrosymmetric leading to dimeric aggregates.

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