forthcoming articles

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

Accepted 7 March 2018

Polymorphism of terthio­phene with surface confinement

The appearance of a new polymorphic phase is observed for terthio­phene as a result of adaptation to a flat substrate surface present during the crystallization process. This new polymorph can be attributed to the confinement of the molecular packing within the plane of the substrate surface accompanied by a tremendous increase in the unit-cell size and partial molecular disorder.

Accepted 26 February 2018

Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules

This work discusses the preparation and characterization of various crystalline forms of the drug triamterene with carb­oxy­lic acids, Generally Regarded as Safe, and Active Pharmaceutical Ingredients, by liquid-assisted grinding and solvent-evaporative crystallization, which could be used for future pharmaceutical drug development. Triamterene is selected as an appropriate model compound because it has poor water solubility which can have an impact on its bioavailability as a drug and it contains numerous hydrogen-bonding sites, thereby allowing a study of the competition between the different potential supramolecular synthons. Cambridge Structural Database studies showed good agreement between this and previous studies using similar compounds.

Accepted 1 February 2018

π–π induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri­aza­acephenanthrylene

The influence of π–π overlap in centrosymmetric dimers on the aggregation type, single-crystal absorption and fluorescence anisotropy of the new heterocyclic system 5,6,10b-tri­aza­acephenanthrylene is presented.

Accepted 28 January 2018

Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive N,N′-containing linkers

Crystallographic analysis of zinc(II) complexes allows the construction of hydrogen-bonded and coordination networks with 1,2-bis(pyridin-4-yl)ethylene groups situated in photoreactive positions to allow solid-state [2 + 2] cycloaddition reactions.

Accepted 18 January 2018

Multiple-scale structures: from Faraday waves to soft-matter quasicrystals

Models describing the thermodynamic stability of soft-matter quasicrystals are reviewed and expanded. New analytical methods for treating them are presented, and a number of new stable quasicrystalline structures are reported.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 13 March 2018

A method to estimate statistical errors of properties derived from charge density modeling

Errors on molecular properties including topology of electron density and electrostatics are estimated from a sample of deviating models generated using the variance-covariance matrix issued at the end of the charge density refinement.

Accepted 2 February 2018

Surface embeddings of the Klein and the Möbius–Kantor graphs

Using a simple invariant representation scheme for graphs, a number of reticular networks are identified as surface embeddings of the famous Klein and Möbius–Kantor graphs on periodic surfaces.

Accepted 1 February 2018

Partially coherent ptychography by gradient decomposition of the probe

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 22 March 2018

Chemistry of Carbon Nanostructures

Accepted 4 March 2018

Investigaton of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from Cambridge Structural Database

The differences in crystallographic parameters of various phosphine–borane pairs has been described. It was found that truly FPLs could not be isolated. This report also suggests on a revising the nomenclature of the pairs.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 21 March 2018

Crystal structures of two polymorphic forms of DOTAM-mono-acid dihydrate

Two polymorphic forms of DOTAM-mono-acid dihydrate were characterized. Potentiometry was used to compare the solution conformation to the crystal structure.

Accepted 18 March 2018

∊-RbCuCl3, a new polymorph of rubidium copper trichloride: synthesis, structure and structural complexity

A new polymorph of rubidium copper trichloride (RbCuCl3) has been synthesized via chemical vapour transport (CVT). The crystal structure is based upon the octa­hedral framework of the 4H perovskite type. The structural complexity of the RbCuCl3 polymorphs is discussed.

Accepted 28 February 2018

The [4 + 4] thermocyclization of 9-anthraldehyde: synthesis, crystal structure, experimental and theoretical UV spectra, natural bonding orbital analysis and prediction of third-order nonlinear optical properties

The synthesis and crystal structure of a monoclinic polymorph of the dimer of 9-anthraldehyde have been investigated, together with a theoretical evaluation of its natural bonding orbitals, electronic transitions and second-order hyperpolarizability. The crystal structure shows the formation of one-dimensional chains through inter­molecular C—H⋯O hydrogen bonds linked by C—H⋯π(ring) inter­actions.

Accepted 22 February 2018

The Chemistry of Soils

Accepted 13 February 2018

Thione–thiol tautomeric equilibrium in the solid state: a complementary 1H NMR/FT–IR/X-ray diffraction structure determination

The thione–thiol solid-state equilibrium in a pyrimidine derivative is analyzed and its presence confirmed through three different techniques (SCXRD, NMR and FT–IR).
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 21 March 2018

Automated map sharpening by maximization of detail and connectivity

A procedure for optimizing the sharpening of a map based on maximizing the level of detail and connectivity of the map is developed and applied to 361 pairs of deposited cryo-EM maps and associated models.

Accepted 14 March 2018

On the application of the expected log-likelihood gain to decision making in molecular replacement

The expected log-likelihood gain can be used to predict the outcome of molecular replacement and optimize molecular-replacement strategies.

Accepted 9 March 2018

Iron–Sulfur Clusters in Chemistry and Biology. Volume 2: Biochemistry, Biosynthesis and Human Diseases

A review of Iron–Sulfur Clusters in Chemistry and Biology. Volume 2 edited by Tracey Rouault.

Accepted 8 March 2018

Hydrogen bonds are a primary driving force for de novo protein folding. Corrigendum

Accepted 3 March 2018

Multi-position data collection and dynamic beam sizing: recent improvements to the automatic data-collection algorithms on MASSIF-1

Significant improvements to the sample-location, characterization and data-collection algorithms on the autonomous ESRF beamline MASSIF-1 are described. The workflows now include dynamic beam-diameter adjustment and multi-position and multi-crystal data collections.

Accepted 28 February 2018

Crystal structure of pyrrolizidine alkaloid N-oxygenase from the grasshopper Zonocerus variegatus

The high-resolution crystal structure of a Z. variegatus flavin-dependent monooxygenase is reported at 1.6 Å resolution together with kinetic studies of structure-based protein variants in order to investigate significant differences in enzyme activity between isoforms.

Accepted 28 February 2018

Microfocus diffraction from different regions of a protein crystal: structural variations and unit-cell polymorphism

Microfocus X-ray data collection from 18 non-overlapping regions of a single protein crystal revealed unit-cell non-isomorphism and subtle protein dynamics across the crystal specimen.

Accepted 27 February 2018

Phosphoramidon inhibits the integral membrane protein zinc metalloprotease ZMPSTE24

The interaction between the integral membrane protein zinc metalloprotease ZMPSTE24 and the natural product broad-specificity zinc metalloprotease peptidic inhibitor phosphoramidon has been characterized functionally and structurally. The functional results demonstrate the sensitivity of ZMPSTE24 to phosphoramidon in a manner consistent with competitive inhibition, as in soluble zinc metalloproteases, and that the overall mode of binding of phosphoramidon to ZMPSTE24 and soluble zinc metalloproteases, especially gluzincins, is conserved.

Accepted 26 February 2018

APE1 processing of AP sites with 5′ mismatches

Mismatch conformations are dynamic and vary depending on the environment, including restraints imposed by DNA-binding proteins such as APE1, a key DNA-repair enzyme. Here, we highlight both key insights revealed by X-ray crystallography of APE1 bound to mismatch-containing substrates and the specific challenges associated with elucidating base-pairing properties based on implied protonation states and X-ray crystallography data alone.

Accepted 26 February 2018

The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl-L-alanine: implications for the reaction mechanism

The structure of tryptophan indole-lyase with a bound inhibitor, oxindolyl-L-alanine, was determined. The structure provides new insights for the enzyme reaction mechanism.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 22 March 2018

Synthesis and crystallographic characterization of [2,2-bis­(η5-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO5]triisobutyl­aluminium

The crystal structure is reported of a zwitterionic zirconocene complex containing a furan­one unit, namely [2,2-bis­(η5-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO5]triiso­butyl­aluminium, in which the exocyclic carbonyl oxygen is coordinated to the aluminium atom of an Al(i-Bu)3 group.

Accepted 22 March 2018

Crystal structure of 3-[2-(1,3-thia­zol-2-yl)diazen-1-yl]pyridine-2,6-di­amine monohydrate

The organic mol­ecule in the title hydrate shows an E configuration with respect to the azo functionality.

Accepted 19 March 2018

Crystal structure and catalytic activity of tetra­kis­(μ2-ethyl 2,6-di-tert-butyl-4-methyl­phenyl­phos­phato-κ2O:O′)bis­(ethyl 2,6-di-tert-butyl-4-methyl­phenyl phosphato-κ2O,O′)dilutetium n-heptane disolvate

The title complex {Lu2[(2,6-tBu2-4-MeC6H2-O)(EtO)PO2]6}·2(n-hepta­ne) contains the binuclear [Lu2(μ-OPO)4] core and the phosphate ligands display κ2O,O′ terminal and μ21O1O′ bridging coordination modes. It demonstrates good catalytic activity in acrylo­nitrile polymerization.

Accepted 18 March 2018

Crystal water as the mol­ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa­hydrate

This co-crystal structure consists of three caffeine mol­ecules and one gallic acid mol­ecule as well as six hydrate water mol­ecules per formula unit. It can be described as being composed of two types of mol­ecular layers connected via hydrogen-bonding inter­actions to solvent water. The two layers stack in an alternate manner between layers consisting solely of caffeine mol­ecules and layers of caffeine and gallic acid mol­ecules.

Accepted 17 March 2018

Tris[2,2,6,6-tetra­methyl-8-(tri­methyl­sil­yl)benzo[1,2-d;4,5-d′]bis­(1,3-di­thiol)-4-yl]methanol di­ethyl ether monosolvate

The title compounds is a precursor of a stable tri­aryl­methyl radical used in EPR-spectroscopy. It's structure features a propeller-like conformation of the phenyl rings and a sterically crowded geometry at the central carbon.

Accepted 16 March 2018

Crystal structure of 2,3-bis­(4-methyl­phen­yl)benzo[g]quinoxaline

The synthesis and crystal structure of 2,3-di-p-tolyl­benzo[g]quinoxaline, a potential ligand for OLED IrIII complexes, are reported.

Accepted 15 March 2018

Cs[Tf2N]: a second polymorph with a layered structure

The structure of the title ionic liquid is layered, with caesium and oxygen atoms forming the center of the layers and fluorine atoms forming the surface of the layers.

Accepted 5 March 2018

Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

The title complex [CoL2Cl2] (L = imidazo[1,2-a]pyridine) exhibits a supra­molecular-layered assembly through π–π stacking inter­actions. The overall inter­molecular inter­actions involved in the structure have been qu­anti­fied and fully described by Hirshfeld surface analysis.

Accepted 30 January 2018

Crystal structure of a supra­molecular lithium complex of p-tert-butyl­calix[4]arene

The crystal structure of a supra­molecular lithium complex of p-tert-butyl­calix[4]arenehas been reported and analyzed. Different from the majority of calixarene–alkali metal complexes, which are formed by direct coordination of the metal cation to the calixarene hy­droxy groups, this complex is stabilized by an inter­play of weak inter­actions involving the methanol mol­ecules surrounding the metal, giving rise to a second-sphere coordination supra­molecular assembly.

Accepted 14 December 2017

Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue

Two unprecedented solid phases of methyl­ene blue (MB+), viz. 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate and 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium bis­ulfite, have been obtained and structurally characterized. The effective absence of hydrogen-bond donors in the second compound has important consequences on the stacking geometry and supra­molecular inter­actions of the MB+ ions, which are analysed by Hirshfeld fingerprint plots.

more ...
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 20 March 2018

Crystal structure of mouse innate immunity factor BPIFA1

The crystal structure of mouse BPIFA1 was solved at 2.5 Å resolution and compared with other structural homologs.

Accepted 19 March 2018

A cryoprotectant induces conformational change in glyceraldehyde-3-phosphate de­hydrogenase

Trehalose is used in cryoprotection of GAPDH crystals. It induces conformational changes in GAPDH from Escherichia coli. The conformational changes were independent of cryoprotectant soaking duration for up to ten minutes.

Accepted 7 March 2018

Making glycoproteins a little bit sweeter with PDB_REDO

The results and challenges of carbohydrate handling in the current PDB_REDO databank are discussed.

Accepted 5 March 2018

High-resolution crystal structure of Streptococcus agalactiae glyceraldehyde-3-phosphate de­hydrogenase

The crystal structure of glyceraldehyde-3-phosphate dehydrogenase from S. agalactiae is reported at 1.36 Å resolution.

Accepted 4 March 2018

The putative compatible solute-binding protein ProX from Mycobacterium tuberculosis H37Rv: biochemical characterization and crystallographic data

The putative compatible solute-binding protein ProX from Mycobacterium tuberculosis was found to bind polyphenols instead of betaine, choline or carnitine. X-ray diffraction data were collected to 2.10 Å resolution.

Accepted 1 March 2018

Crystallization of the complex of RGA5_RATX1 and AVR1-CO39 prepared via mixture and tandem strategies

The complex of RGA5_RATX1 and AVR1-CO39 was prepared using two different methods and crystallized in two conditions.

Accepted 27 February 2018

Structural view of the 2A protease from human rhinovirus C15

The 2.6 Å resolution crystal structure of the 2A protease from human rhinovirus C15 (HRV-C15) reveals the presence of a conserved His–Asp–Cys catalytic triad and a Zn2+-binding site. Comparison with the structures of 2A proteases from other enteroviruses reveals that the substrate-binding cleft of the 2A protease from HRV-C15 shows a more open conformation and is presumably more accessible for substrate binding.

Accepted 23 February 2018

The crystal structure of the drug target Mycobacterium tuberculosis me­thionyl-tRNA synthetase in complex with a catalytic intermediate

The crystal structure of methionyl-tRNA synthetase (MetRS) from Mycobacterium tuberculosis in complex with the catalytic intermediate methionyl adenylate at 2.6 Å resolution is described. Comparisons with other MetRSs, including human cytosolic MetRS, reveal substantial differences that could be of use in the development of new antituberculosis inhibitors.

Accepted 4 January 2018

Structure of a Talaromyces pinophilus GH62 arabino­furanosidase in complex with AraDNJ at 1.25 Å resolution

The three-dimensional structure of a fungal arabinofuranosidase from CAZY family GH62 has been solved at 1.25 Å resolution in complex with the bespoke arabinofuranosidase inhibitor AraDNJ, shedding light on the activity of this catalyst in the enzymatic deconstruction of arabinoxylans.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 21 March 2018

Instrumental and shielding design of a neutron diffractometer at J-PARC for protein crystallography covering crystals with large unit-cell volume

A new diffractometer that can measure membrane proteins and protein complex crystals with large lattice constants has been designed. Simulation studies confirmed the ability of peak separation for a lattice length of 250 Å along each axis at dmin = 2.0 Å and a satisfactory radiation safety level.

Accepted 13 March 2018

Process and analysis of X-ray photoelectron diffraction data using IGOR Pro

A software package is presented for nearly real-time display of diffractograms during X-ray photoelectron diffraction (XPD) data acquisition and for processing and analysis after experiment.

Accepted 12 March 2018

Energy Research with Neutrons (ERWIN) and installation of a fast neutron powder diffraction option at the MLZ, Germany

A fast and medium-resolution neutron powder diffraction option for `Energy Research With Neutrons' (ERWIN) at the high-flux neutron source at the Heinz Maier-Leibnitz Zentrum (FRM II) is described.

Accepted 12 March 2018

New capabilities in high resolution neutron Larmor diffraction at ORNL

We describe the implementation of the high-resolution, neutron, Larmor-diffraction technique using superconducting magnetic Wollaston prisms at the High Flux Isotope Reactor of Oak Ridge National Laboratory. Recent results are discussed.

Accepted 11 March 2018

From the source: Student-centred guest lecturing in a chemical crystallography class

Student-centred guest lecturing that combines themed presentations, hands-on workshops (whenever possible) and small group conversations was introduced into a chemical crystallography class.

Accepted 11 March 2018

Identification of a secondary phase Ga2O3(ZnO)m in Ga-doped ZnO thermoelectric materials by a (3+1)-dimensional superspace model

Thermoelectric materials of Ga-doped ZnO containing the secondary phase Ga2O3(ZnO)m of a long-period structure were analysed by a (3+1)-dimensional superspace approach.

Accepted 9 March 2018

Calculation of pair distribution functions for multiphase systems

The paper presents the derivation of the commonly used formulations for pair distribution function for multiple phase systems.

Accepted 8 March 2018

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI

With implementation of the cross-correlation technique at the short-pulse Spallation Neutron Source (SNS), Oak Ridge, Tennessee, USA, CORELLI obtains both the total scattering and the elastic-only scattering simultaneously from a single measurement with an unprecedented data collection rate.

Accepted 7 March 2018

Investigation of High-Pressure Planetary Ices by Cryo-recovery II: High-pressure apparatus, Examples, and a New High-Pressure Phase of MgSO4·5H2O.

An apparatus for compression of materials to ~2 GPa and subsequent rapid chilling to 80 K with extraction to ambient pressure is described. The partial resolution of a long-standing problem concerning the high-pressure phase behaviour of a water-rich salt hydrate is demonstrated using the equipment.

Accepted 7 March 2018

High Stereographic Resolution Texture and Residual Stress Evaluation Using Time-Of-Flight Neutron Diffraction

Division of neutron panel-regions improved precision of complex texture evaluation; proper sample rotations enhanced texture reliability in limited neutron beam time; TAKUMI achieved satisfying texture precision examined by limestone standard sample; compressive in-plane stress field was measured in martensite of multilayered steel; above stress field in multilayered steel came from martensite transformation strain

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 1 March 2018

XFEL experiments: jitter of pump–probe time delays and pulse intensities

Accepted 28 February 2018

Pulse intensity characterization of the LCLS nanosecond double-bunch mode of operation

Accepted 24 February 2018

Effects of soft X-ray radiation damage on paraffin-embedded rat tissues supported on ultralene: a chemical perspective

The radiation damage on biological tissues as a result of soft X-rays is assessed, focusing on the effects upon the embedding and supporting media that can influence further analyses.

Accepted 23 February 2018

Development of an X-ray imaging system to prevent scintillator degradation for white synchrotron radiation

An X-ray imaging system has been designed to overcome the challenges from the high flux of white beam, including degradation of image quality due to accumulated contamination on the scintillator during intense X-ray exposure.

Accepted 22 February 2018

MX2: a high-flux undulator microfocus beamline serving both the chemical and macromolecular crystallography communities at the Australian Synchrotron

A microfocus macromolecular crystallography beamline at the Australian Synchrotron is presented.

Accepted 21 February 2018

The fractional Fourier transform as a simulation tool for lens-based X-ray microscopy

The fractional Fourier transform for numerical wavefront propagation has been adapted for use with X-rays, which alleviates the strict sampling requirements encountered in typical Fourier optics. This approach also allows wavefront propagation through multiple lenses in a single transform, and that property is leveraged in two numerical examples for compound refractive lenses.

Accepted 20 February 2018

Quick X-ray reflectivity using monochromatic synchrotron radiation for time-resolved applications

Accepted 20 February 2018

Synchrotron X-ray microbeam dosimetry with a 20 micrometer resolution scintillator fibre-optic dosimeter

A scintillator fibre optic dosimeter with a one-dimensional spatial resolution of 20 µm is demonstrated to be able to resolve synchrotron X-ray microbeams.

Accepted 16 February 2018

Qu­antitative study of the influence of swimming therapy on osteoporosis rat models based on synchrotron radiation computed tomogaphy

By histomorphometry analysis and finite-element analysis, the effects of different intensities of swimming exercise were studied in ovariectomized rat models. The results showed that swimming can alleviate the decrease of bone strength induced by estrogen deficiency, and moderate-intensity swimming was found to have the most significant effect.

Accepted 15 February 2018

SLS-2 – the upgrade of the Swiss Light Source

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Journal logoIUCrData

Accepted 22 March 2018


The crystal structure of a CoI hydride pincer complex with a distorted square-pyramidal coordination geometry is presented.

Accepted 21 March 2018


In the title compound, the dihedral angle between the aryl rings is 6.22 (11)°. The mol­ecular structure is stabilized by an intra­molecular O—H⋯N hydrogen bond.

Accepted 21 March 2018


The dihedral angle between the selena­diazole and chloro­phenyl rings is 16.6 (2)°. In the crystal, π–π stacking inter­actions between the phenyl and selena­diazole rings are observed. There is also a short Se⋯Cl contact

Accepted 21 March 2018


In the crystal, mol­ecules are linked by pairs of weak N—H⋯S hydrogen bonds, forming inversion dimers.

Accepted 20 March 2018


The title compound contains two chiral carbon centres. Its crystal structure features N—H⋯O inter­molecular inter­actions, generating a three dimensional network structure.

Accepted 18 March 2018


In the title compound, the mol­ecules form the supra­molecular dimers via hydrogen bonds between hy­droxy and pyridyl groups.

Accepted 16 March 2018


The structure of the title compound with a triazolyl-pyrazolyl-phenyl ring system linked to a chloro­phen­yl–thia­zol­yl–di­hydro­pyrazol­yl–bromo­phenyl set of rings by a bond between the di­hydro­pyrazolyl and pyrazolyl rings is reported.

Accepted 16 March 2018


In the crystal, weak C—H⋯Br inter­actions form chains of mol­ecules propagating in the [010] direction.

Accepted 16 March 2018


The crystal and mol­ecular structure of a fluoro­alkyl­ated isoxazole derivative is reported. All atoms of the title mol­ecule lie on a mirror plane except two fluorine atoms each of the di­fluoro and tri­fluoro­methyl substituents.

Accepted 15 March 2018

2-Amino­anilinium benzene-1,2-diaminium tris­(4-methyl­benzene-1-sulfonate)

In the title mol­ecular salt, one of the cations is doubly protonated and one is singly protonated with charge balance achieved by three sulfonate anions. The crystal structure features inter­ionic N—H⋯O and C—H⋯O hydrogen bonds.

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