forthcoming articles

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

Accepted 22 June 2016

Atomic resolution X-ray molecular movies

Accepted 16 June 2016

Mysteries of icosahedral quasicrystals: how are the atoms arranged?

Accepted 10 June 2016

Three-dimensional nanostructure determination from a large diffraction data set recorded using scanning electron nanodiffraction

A general approach is developed to determine three-dimensional grain morphology and orientation in single-phase and nanocrystalline materials.

Accepted 2 June 2016

Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata

This article presents the features and structures of protein crystals naturally grown in vivo within developing embryos of the only known viviparous cockroach, D. punctata. This study reveals the heterogeneous nature of the crystalline protein with respect to amino-acid sequence, glycosylation and bound fatty acid at atomic resolution.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 8 June 2016

The crystallographic chameleon: when space groups change skin

This paper describes alternative settings of space groups: what they are, why they can be useful and how to obtain them.

Accepted 23 May 2016

Frequency analysis for modulation-enhanced powder diffraction

A periodic modulation of experimental conditions would affect both intensities and Bragg angles for the diffraction lines. A frequency response (a series of harmonics) has been derived analytically and compared with a simulated modulation experiment.

Accepted 18 April 2016

Dynamical focusing by bent, asymmetrically cut perfect crystals in Laue geometry

The focusing performances of bent Laue crystals are shown to be strongly sensitive to a small degree of asymmetry.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 21 June 2016

Crystal structure prediction of rigid molecules

Methods and results are presented for the crystal structure prediction of rigid molecule crystals using force fields.

Accepted 7 June 2016

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tri­cyano-1,4-dithiino[c]-iso­thiazole

A putative crystal structure of tricyano-1,4-dithiino[c]-isothiazole with a layered packing motif is close in energy to the experimentally observed structure and is predicted to possess better electronic and optical properties.

Accepted 13 May 2016

Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods

Route to high-accuracy crystal energy landscapes: From the sixth blind test challenge for crystal structure prediction we compile the POLY59 benchmark set and demonstrate the successful application of modern dispersion-corrected density functional approximations.

Accepted 13 May 2016

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.

Accepted 9 May 2016

An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics

Accepted 2 May 2016

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Accepted 22 April 2016

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

A general and transferable force field for crystal structure predictions was developed.

Accepted 18 April 2016

Generation of crystal structures using known crystal structures as analogues

An investigation into using shape-similarity of molecules to generate putative crystal structures.

Accepted 14 April 2016

Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydro­chloride salts

The crystal energy landscapes of two model pharmaceutically active chloride salts were used to rationalize the different hydration behaviour of the salts on the basis of the packing of the ions and calculated solvent-accessible volumes in the low-energy structures. The crystal structure of 1-(methylamino)adamantane was characterized and correctly predicted under blind test conditions as the second ranked structure in lattice energy, but the failure to predict the Z′ = 3 structure for the corresponding hydrochloride salt of this relatively simple base illustrates the limits of blind crystal structure prediction.

Accepted 30 March 2016

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

more ...
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 20 June 2016

Monitoring photo-induced transformations in crystals of 2,6-di­fluoro­cinnamic acid under ambient conditions

The crystal and mol­ecular structure of 2,6-di­fluoro­cinnamic acid was determined and analysed in terms of a photochemical [2 + 2] dimerization. The mol­ecules are arranged in stacks along the a axis and the values of the inter­molecular geometrical parameters indicate that they may undergo this photochemical reaction. The reaction was carried out in situ and the changes of the unit-cell parameters during crystal irradiation by a UV beam were monitored.

Accepted 16 June 2016

Handbook of Inorganic Substances 2015. By Pierre Villars, Karin Cenzual & Roman Gladyshevskii. De Gruyter, 2015. Hardcover, Pp. XIV+1801. Price EUR 249.00, USD 349.00, GBP 186.99. ISBN 978-3-11-031113-6.

Accepted 2 June 2016

Mol­ecular structures of five scorpionate-type 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 22 April 2016

Nitrile coordination to rhodium does not lead to C—H activation

Tris(pyrazol­yl)borate complexes of rhodium are well known to activate C—H bonds. The reactive [Tp′Rh(PMe3)] fragment [Tp′ is tris­(3,5-di­methyl­pyrazol-1-yl)hydro­borate] is found to react with valero­nitrile to give a κ1N-bound complex. In contrast to the widespread evidence for the reaction of this fragment with C—H bonds via oxidative addition, no evidence for such a complex is observed.

Accepted 20 April 2016

The silver(I) complex [HB{3-(CF3),5-(CH3)Pz}3]AgNCCH3 supported by a partially fluorinated scorpionate ligand

The silver(I) adduct [HB{3-(CF3),5-(CH3)Pz}3]AgNCCH3 was obtained by treating [HB{3-(CF3),5-(CH3)Pz}3]Na with CF3SO3Ag in the presence of aceto­nitrile, and was isolated in 85% yield. Single-crystal X-ray diffraction analysis reveals that the AgI center has a pseudo-tetra­hedral all-nitro­gen coordination sphere and is supported by a tris­(pyrazol­yl)borate ligand that binds to the AgI center in a κ3-fashion.

Accepted 11 March 2016

An iron(II) complex tripodally chelated with 1,1,1-tris­(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour

In the novel iron(II) complex salt tetra­phenyl­phospho­nium tris­(thio­cyanato)[1,1,1-tris­(pyridin-2-yl)ethane]­ferrate(II), the Fe—N bond lengths indicate that the specimen consists of comparable molar fractions of the low- and high-spin species at 296 K. A magnetic study confirmed that spin-crossover takes place around 290 K.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 20 June 2016

Structural basis for succinate binding to succinyl-CoA synthetase

GTP-specific succinyl-CoA synthetase has been crystallized with CoA, magnesium and succinate to determine the binding site of the substrate succinate.

Accepted 17 June 2016

2.4 Å resolution crystal structure of human TRAP1NM, the Hsp90 paralogue in the mitochondrial matrix

The 2.4 Å resolution crystal structure of human mitochondrial TRAP1NM is reported, which together with epitope-mapping results supports a role for the M-domain in mediating the specific interaction with mitochondrial Hsp70 that is required for TRAP1-dependent protein folding.

Accepted 13 June 2016

WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure-based drug design

The background to and development of WONKA and OOMMPPAA, tools for structure-based drug design, is described.

Accepted 3 June 2016

Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state

The determination of the positions of H/D atoms in equine cyanomethemoglobin by neutron diffraction is described.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 22 June 2016

Crystal structure of Cr-bearing Mg3BeAl8O16, a new polytype of magnesiotaaffeite-2N′2S

The crystal structure of a new polytype of magnesiotaaffeite-2N′2S is described. The S (Mg2Al4O8) and N′ (BeMgAl4O8) modules have the stacking sequence NSSN''.

Accepted 22 June 2016

Two polymorphs of trans-[3-(3-nitro­phen­yl)oxiran-2-yl](phen­yl)methanone

The title compound, C15H11NO4, crystallizes in two polymorphic forms, centrosymmetric monoclinic and chiral ortho­rhom­bic. The geometry of the mol­ecules in the two polymorphs is slightly different, possibly due to inter­molecular inter­actions. A number of C—H⋯O inter­molecular inter­actions, involving both O atoms of the nitro as well the benzoyl groups, stabilize the crystal structures.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 21 June 2016

Malonate in the nucleotide-binding site traps human AKAP18γ/δ in a novel conformational state

AKAP18γ/δ is recognized for its involvement in modulating cardiac Ca2+ release and re-uptake and is a potential drug target in cardiovascular disease. The atomic resolution crystal structure of the central domain of AKAP18γ/δ complexed with malonate presents an optimal template for structure-guided drug design.

Accepted 16 June 2016

Crystal structures of a subunit of the formylglycinamide ribonucleotide amidotransferase, PurS, from Thermus thermophilus, Sulfolobus tokodaii and Methanocaldococcus jannaschii

Crystal structures of a subunit of the formylglycinamide ribonucleotide amidotransferase, PurS, from T. thermophilus, S. tokodaii and M. jannaschii were determined and their structural characteristics were analyzed.

Accepted 16 June 2016

Crystal structure of the antigen-binding fragment of a monoclonal antibody specific for the multidrug-resistance-linked ABC transporter human P-glycoprotein

The monoclonal antibody UIC2 binds specifically to the extracellular region of the human P-glycoprotein in a conformationally sensitive manner. The crystal structure of the Fab fragment of UIC2 is reported.

Accepted 14 June 2016

The galactoside 2-α-L-fu­cosyltransferase FUT1 from Arabidopsis thaliana: crystallization and experimental MAD phasing

The crystallization, data collection and experimental phasing using the multiwavelength anomalous dispersion technique of A. thaliana FUT1 is described.

Accepted 14 June 2016

Crystallographic analysis of a subcomplex of the transsulfursome with tRNA for Cys-tRNACys synthesis

A subcomplex of the transsulfursome with tRNACys (SepCysS–SepCysE–tRNACys) represents the second reaction step of Cys-tRNACys synthesis in an indirect pathway. Diffraction-quality crystals (2.6 Å resolution) of this complex were obtained. X-ray crystallographic analysis showed that the complex consists of two SepCysS–SepCysE heterodimers and one tRNACys.

Accepted 10 June 2016

Crystal structure of the PAS domain of the hEAG potassium channel

The structure of the hEAG PAS domain is presented and compared with similar segments of human and insect ion channels.

Accepted 8 June 2016

Cryoannealing-induced space-group transition of crystals of the carbonic anhydrase psCA3

Crystals of psCA3 undergo a space-group transition from P21212 to I222 following cryoannealing, resulting in higher resolution diffraction.

Accepted 4 June 2016

Envelope protein VP24 from White spot syndrome virus: expression, purification and crystallization

VP24 is one of the major envelope proteins of White spot syndrome virus. In order to facilitate purification, crystallization and structure determination, the predicted N-terminal transmembrane region of approximately 26 amino acids was truncated from VP24 and several mutants were prepared to increase the ratio of methionine for subsequent data collection using the SAD method.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 19 June 2016

WavePropaGator: interactive framework for X-ray free-electron laser optics design and simulations

The WavePropaGator (WPG) package is a new interactive cross-platform open-source software framework for modeling of coherent and partially coherent X-ray wavefront propagation. The WPG addresses the needs of beamline scientists and user groups to facilitate the design, optimization and improvement of X-ray optics to meet their experimental requirements. The paper presents a general description of the package and gives some recent application examples.

Accepted 14 June 2016

Simultaneous determination of tensile and shear strains of crystalline bilayers using three Bragg reflections of X-rays

The simultaneous determination of tensile and shear strains of crystals and multilayers using three Bragg reflections of X-rays is described.

Accepted 8 June 2016

The orientation relationship of nanobelt-like Si2Hf precipitates in an Al–Si–Mg–Hf alloy

The orientation relationships (ORs) between the Al matrix and Si2Hf precipitates in an Al–Si–Mg–Hf alloy were investigated. The habit planes of four ORs are rationalized and the formation of Si2Hf precipitates with a nanobelt-like morphology is interpreted by a near-coincident site lattice distribution.

Accepted 7 June 2016

Condor: a simulation tool for flash X-ray imaging

Condor, an open-source simulation tool to predict X-ray scattering amplitudes for flash X-ray imaging experiments, is introduced.

Accepted 7 June 2016

Diamond drumhead crystals for X-ray optics applications

Numerous applications in X-ray crystal optics and instrumentation require ultra-thin perfect diamond single crystals, just a few microns to a few tens of microns thick, properly functioning under Bragg diffraction conditions. Reported here are the successful manufacture and characterization of diamond drumhead crystals, monolithic crystal structures comprised of a thin membrane furnished with a surrounding solid collar, using picosecond laser milling. This opens up new perspectives in the realisation of optical devices that are in high demand to further advance X-ray science and technology.

Accepted 7 June 2016

Rotation of X-ray polarization in the glitches of a silicon crystal monochromator

Rotation of X-ray polarization at the glitches of a monochromator composed of single crystals of silicon is observed. This effect can be explained by a model taking full account of the X-ray source, the effects of multiple-beam dynamical diffraction, and the coherent and Compton scattering from the sample.

Accepted 3 June 2016

Stability of TaC precipitates in a Co–Re-based alloy being developed for ultra high temperature applications

A study of TaC precipitate stability in a Co–Re-based alloy for high-temperature application is presented. Complementary methods such as small-angle neutron scattering, X-ray diffraction, neutron diffraction and scanning electron microscopy characterize the precipitates under various heat treatments.

Accepted 23 May 2016

Bragg–Laue X-ray dynamical diffraction on perfect and deformed lateral crystalline structures

The two-dimensional dynamical theory of X-ray Bragg–Laue diffraction has been developed for deformed lateral crystalline structures having a rectangular cross section. This approach allows one to calculate rocking curves as well as reciprocal-space maps for both the transmitted and reflected wavefields. The approach can be used in coherent diffraction imaging to simulate far-field diffraction patterns produced by relatively large, deformed crystals.

Accepted 17 May 2016
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 14 June 2016

Calibration of a compact XUV soft X-ray monochromator with a digital autocollimator in situ

Accepted 7 June 2016

Hard X-ray phase-contrast tomography of non-homogeneous specimens: grating interferometry versus. propagation-based imaging

Accepted 7 June 2016

Vibrational stability of a cryocooled Horizontal DCM

Accepted 6 June 2016

Runout error correction in tomographic reconstruction by intensity summation method

An intensity summation method for correction of runout errors of the rotation stage in computed tomography is presented.

Accepted 6 June 2016

Laser-pump/X-ray-probe experiments with electrons ejected from a Cu(111) target: space-charge acceleration

Electron spectroscopy in laser-pump/X-ray probe experiments is used to characterize electron dynamics, with an emphasis on space-charge acceleration.

Accepted 6 June 2016

Fluorescence imaging of reactive oxygen species by confocal laser scanning microscopy for track analysis of synchrotron X-ray photoelectric nanoradiator dose: X-ray pump–optical probe

Combined use of a synchrotron X-ray microbeam-irradiated three-dimensional reactive oxygen species gel and confocal laser scanning fluorescence microscopy provides a simple dosimetry method for the track analysis of X-ray photoelectric nanoradiator radiation, suggesting extensive cellular damage with dose-enhancement beyond a single cell containing Fe3O4 nanoparticles.
Journal logoIUCrData

Accepted 24 June 2016

1H-Benzo[d]imidazol-3-ium (Z)-but-2-enedioate

The title salt consists of a 1H-benzo[d]imidazol-3-ium cation and a (Z)-but-2-enedioate anion. The crystal structure features N—H⋯O and C—H⋯O hydrogen bonds.

Accepted 21 June 2016

Bis(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)nickel(II) bis­(perchlorate) hemihydrate

In the title compound, the Ni2+ cation is coordinated by two terpyridine ligands with a slightly distorted NiN6 coordination polyhedron. It crystallizes as a hemihydrate with two perchlorate anions to compensate the charges.

Accepted 21 June 2016


3,4-Di­meth­oxy­benzaldehyde (C9H10O3) is almost planar. The crystal contains no hydrogen bonds.

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