forthcoming articles

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

Accepted 29 June 2016

Polarized proton spin density images the tyrosyl radical locations in bovine liver catalase

Radical sites in catalase have been located by the method of time-resolved polarized neutron scattering from dynamically polarized protons. This method is about ten times more sensitive than magnetic neutron scattering and therefore particularly suitable for very dilute paramagnets.

Accepted 28 June 2016

An exceptional series of phase transitions in hydrophobic amino acids with linear side chains

Four amino acids with linear, hydrophobic side chains display an unprecedented series of solid-state phase transitions between 100 and 470 K. These involve hydrogen-bond rearrangements, sliding of molecular bilayers in one or two dimensions and development of side-chain disorder. The first modulated structures of amino acids are reported.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 14 July 2016

Miniaturized beamsplitters realized by X-ray waveguides

Miniaturized X-ray beamsplitters based on lithographic waveguide channels have been fabricated and tested. Numerical simulations of beam propagation and splitting by finite difference calculations have been confirmed by near-field reconstructions from the measured far-field interference pattern, using the error reduction algorithm. The device enables novel nano-interferometric and off-axis holography applications.

Accepted 5 July 2016

How to name and order convex polyhedra

A method is suggested to build a digital name of any convex polyhedron by using the adjacency matrix of its edge graph and vice versa. Thus, the problem of how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.

Accepted 4 July 2016

Mathematical Stereochemistry

Accepted 14 June 2016

Indirect Fourier transform in the context of statistical inference

This article discusses the indirect Fourier transform in the context of complementary statistical inference frameworks in order to determine a solution objectively, which then allows one to automate model-free analysis of small-angle scattering data. Moreover, modern machine learning methods are used to obtain the most robust solution.

Accepted 10 June 2016

On representing rotations by Rodrigues parameters in non-orthonormal reference systems

Vectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.
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 molecules using force fields.

Accepted 16 June 2016

Br⋯Br and van der Waals interactions along a homologous series: crystal packing of 1,2-di­bromo-4,5-di­alkoxybenzenes

The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br2C6H2(OCnH2n + 1)2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography.

Accepted 8 June 2016

Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study

The synthesis, characterization, structural analysis and fluorescence properties of two rhodamine 6G derivatives are described. A single-crystal in-situ reaction study is presented, carried out by fluorescence methods, which enabled the `opening' of the spiro­lactam ring in the solid phase.

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 30 May 2016

Modulated crystal structure of InMo4O6

Tetragonal InMo4O6 is a metal-rich compound with infinite chains of edge-sharing Mo6 clusters; the (3 + 1)-dimensional modulated structure hosts In6 and In7 oligomers in channels along [001] – this leads to two different kinds of disorder.

Accepted 25 May 2016

Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals

Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals).

Accepted 19 May 2016

Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules

Molecular organization in unsolvated crystals of ester derivatives of glycyrrhetinic acid reproduces well two preferred modes of self-assembly in solvates of glycyrrhetinic acid and carbenoxolone.

Accepted 17 May 2016

On the effective ionic radii for ammonium

A set of effective ionic radii corresponding to different coordination numbers (CNs) and compatible with the radii system by Shannon [Acta Cryst. (1976), A32, 751–767] has been derived for ammonium: 1.40 Å (CN = IV), 1.48 Å (CN = VI), 1.54 Å (CN = VIII) and 1.67 Å (CN = XII).

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.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

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.

Accepted 15 July 2016

Side-on coordination mode of a pyrazolyl group in the structure of a divalent [Sm{B(3-Mepz)4}2] complex (3-Mepz is 3-methyl­pyrazol-1-yl)

Bis[tetra­kis­(3-methyl-1H-pyrazol-1-yl)borato]samarium(II) was synthesized by the reaction of SmI2 with potassium tetra­kis­(3-methyl­pyrazol­yl)borate in tetrahydrofuran. The X-ray structure analysis revealed an unusual side-on coordination mode of a 3-methyl­pyrazolyl group through an N=N group in the B(3-Mepz)4 ligand. The distortion is defined by the B—N—N—Sm torsion angle [85.5 (4)°].

Accepted 29 June 2016

Synthesis, structure, thermostability and luminescence properties of ZnII and CdII coordination polymers based on dimethysuccinate and flexible 1,4-bis­(imidazol-1-ylmeth­yl)benzene ligands

Two d10 coordination polymers of ZnII and CdII based on 2,2-di­methyl­succinate and flexible 1,4-bis­(imidazol-1-ylmeth­yl)benzene as coligands have been synthesized under hydro­thermal conditions. Both complexes display a two-dimensional layered architecture and were characterized by elemental analysis, X-ray crystallography, IR spectroscopy and thermogravimetric analysis. They also display strong blue photoluminescence in the solid state at room temperature.

Accepted 29 June 2016

Mono- and binuclear tris­(3-tert-butyl-2-sulfanyl­idene-1H-imidazol-1-yl)hydro­borate bis­muth(III) dichloride complexes: a soft scorpionate ligand can coordinate to p-block elements

The structure of a new mononuclear bis­muth(III) complex with the soft scorpionate ­(3-tert-butyl-2-sulfanyl­idene-1H-imidazol-1-yl)hydro­borate ligand is compared with that of the binuclear derivative.

Accepted 2 June 2016

Mol­ecular structures of 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 12 May 2016

A cadmium(II) coordination polymer formed from a third generation tetra­topic tris­(pyrazol­yl)methane ligand

The cadmium(II) complex of the tetra­topic ligand 1,2,4,5-C6H2[CH2OCH2C(pz)3]4 (pz is pyrazolyl) consists of a one-dimensional coordination polymer {1,2,4,5-C6H2[(CH2OCH2C(pz)3]4Cd2(BF4)4}n, showing infinite chains of 32-atom metallomacrocycles.

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.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 21 July 2016

Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM

The crystal structures of metallochaperone CopM from Synechocystis sp. PCC 6803 have been solved at 1.45–2.5 Å, which include apo, Cu+-bound, Ag+-bound and Cu2+-bound forms. A previously function-unknown domain was found to contain a conserved copper/silver binding motif.

Accepted 20 July 2016

The supramolecular structure of bone: X-ray scattering analysis and lateral structure modeling

The first interpretable X-ray scattering data concerning lateral (radial) packing of bone collagen molecules is presented, which indicates that bone contains spatially discrete collagen microfibrils. A spatially discrete microfibril model supports structure-function-based explanations for internal fibril mineralization, and for the unique pattern of collagen post-translational modifications in mineralized tissues.

Accepted 11 July 2016

Structural basis for the extended substrate spectrum of AmpC BER and structure-guided discovery of the inhibition activity of citrate against the class C β-lactamases AmpC BER and CMY-10

The extended substrate spectrum conferred by the increased flexibility of the R2 loop and the inhibition activity of citrate towards the class C β-lactamases AmpC BER and CMY-10 is reported.

Accepted 1 July 2016

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

A novel indexing method is presented that is well suited to the minimal information on a still image diffraction pattern and can achieve indexing rates of over one lattice per image.

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.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 26 July 2016

Crystal structure of methyl (E)-4-[2-(8-hy­droxy­quinolin-2-yl)vin­yl]benzoate

The title 8-hy­droxy­quinoline derivative has an E conformation about the C=C bond, and the quinoline ring system and the benzene ring are inclined to one another by 29.22 (7)°.

Accepted 25 July 2016

Redetermination of the crystal structure of NbF4

We present the first single-crystal X-ray structure analysis of NbF4 and compare some structural details with those obtained from previous powder X-ray diffraction studies. NbF4 crystallizes in the SnF4 structure type.

Accepted 25 July 2016

Isomorphous one-dimensional coordination polymers: catena-poly[[di­chlorido­cadmium(II)]-μ-5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carboxyl­ato-κ2N5:N6] and catena-poly[[di­chlorido­mercury(II)]-μ-5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carboxyl­ato-κ2N5:N6]

The title complexes are isomorphous one-dimensional coordination polymers. The metal ions are bridged by binding to the N atoms of the two pyridine rings, and have an MN2Cl2 seesaw coordination geometry. In the crystals of both compounds, the polymer chains are linked via pairs of C—H⋯Cl hydrogen bonds, forming corrugated slabs parallel to the ac plane.

Accepted 22 July 2016

Different cation-protonation patterns in mol­ecular salts of unsymmetrical dimethyhydrazine: C2H9N2·Br and C2H9N2·H2PO3

The crystal structures of two salts of unsymmetrical dimethyl hydrazine show different protonation patterns of the cation.

Accepted 19 July 2016

Crystal structure of 5-[(4-carb­oxy­benz­yl)­oxy]isophthalic acid

The title compound, 5-[(4-carb­oxy­benz­yl)­oxy]isophthalic acid (CIA), is non-planar with the two benzene rings being almost perpendicular to one another, making a 87.78 (7)°. In the crystal, mol­ecules are linked by three pairs of O—H⋯O hydrogen bonds, forming undulating sheets parallel to the bc plane and enclosing R_{2}^{2}(8) ring motifs.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 23 July 2016

Crystal structure of pyruvate de­carboxylase from Zymobacter palmae

Accepted 19 July 2016

Structural analysis of point mutations at the Vaccinia virus A20/D4 interface

The vaccinia virus D4/A20 complex is the DNA polymerase co-factor. The heterodimer interface has been analysed using 3 new crystal structures of the complex where key residues forming a cation-π interaction have been mutated.

Accepted 19 July 2016

The quorum-quenching lactonase from Geobacillus caldoxylosilyticus: purification, characterization, crystallization and crystallographic analysis

A Lactonase, named GcL, from Geobacillus caldoxylosilyticus has been isolated, purified, characterized, and crystallized. Here we show that GcL is a thermostable enzyme that is extremely proficient to degrade lactones. Its structure is expected to provide insights regarding the catalytic mechanism, and highlight the structural determinants involved in the high proficiency of this enzyme.

Accepted 18 July 2016

Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins

The study of the crystal structure of proplasmepsin IV from Plasmodium falciparum and its comparison with the structures of its mature enzyme and of other proplasmepsins shows the flexibility that characterize the aspartic protease zymogens from malaria parasites.

Accepted 16 July 2016

pHluorin-assisted expression, purification, crystallization and X-ray diffraction data analysis of the C-terminal domain of the HsdR subunit from the Escherichia coli type I restriction-modification system EcoR124I

The C-terminal domain of the HsdR subunit of the E. coli type I restriction-modification system EcoR124I was purified and crystallized in form of a pHluorin (GFP) fusion protein and X-ray diffraction data were collected to a resolution of 2.45 Å.

Accepted 16 July 2016

Surface-layer protein from Caulobacter crescentus: expression, purification and X-ray crystallographic analysis

The large C-terminal domain from the C. crescentus surface-layer protein RsaA has been crystallized. Initial RsaA crystals have been shown to diffract to ∼2.5 Å resolution.

Accepted 13 July 2016

A putative siderophore-interacting protein from the marine bacterium Shewanella frigidimarina NCIMB400: cloning, expression, purification, crystallization and X-ray diffraction analysis

The gene encoding a putative siderophore-interacting protein (SIP) from the marine bacterium S. frigidimarina was successfully cloned, followed by expression and purification of the gene product. Optimized crystals diffracted to 1.35 Å resolution and preliminary crystallographic analysis is promising with respect to structure determination and increased insight into the poorly understood molecular mechanisms underlying iron acquisition.

Accepted 8 July 2016

Crystal structure of AibC, a reductase involved in alternative de novo isovaleryl coenzyme A biosynthesis in Myxococcus xanthu

The crystal structure of AibC, the terminal reductase in myxococcal de novo isovaleryl coenzyme A biosynthesis, has been determined at 2.55 Å resolution.

Accepted 7 July 2016

Structural analysis of a function-associated loop mutant of the substrate-recognition domain of Fbs1 ubiquitin ligase

The crystal structure of the substrate-recognition domain of an Fbs1 mutant was determined at a resolution of 2.3 Å. Comparison of the wild-type and mutant Fbs1 structures provides insight into the structural features of this carbohydrate-binding site.

Accepted 6 July 2016

Crystal structure of Rv3899c184–410, a hypothetical protein from Mycobacterium tuberculosis

The crystal structure of Rv3899c184–410 was found to contain a compact helix bundle and an α/β/α sandwich folding domain.

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Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 21 July 2016

A new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solution

A new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.

Accepted 21 July 2016

Phase-targeted X-ray diffraction

A method to enhance the X-ray diffraction signal of a specific, targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.

Accepted 21 July 2016

Qu­antitative Characterization of the Microstructure of Heat-Treated Zr-Excel by Neutron Line Profile Analysis

Heat treatments in the (α+β) or β-phase regime and subsequent cooling induce significant microstructural changes in the Zr-Excel (Zr-3.5Sn-0.8Mo-0.8Nb) by generating non diffusional complex martensitic products. In the current study we show how modern whole pattern diffraction Line Profile Analysis (LPA) can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.In the current study we show how modern whole pattern diffraction Line Profile Analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated microstructures.

Accepted 21 July 2016

Asymmetric Band-flipping for Time-of-flight Neutron Diffraction Data

The band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band-modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single crystal time-of-flight neutron diffraction data.

Accepted 19 July 2016

Simultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol di­methyl ethers

A new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.

Accepted 15 July 2016

A new insight on cubic-tetragonal-monoclinic phase transitions in ZrO2 : ab initio study and symmetry analysis


Accepted 13 July 2016

An advanced 3D RHEED mapping approach to the diffraction study of Co / MnF2 / CaF2 / Si(001) epitaxial heterostructures

An advanced three dimensional mapping approach to high-energy electron diffraction is discussed in detail and applied to study epitaxially grown magnetically ordered Co / MnF2 / CaF2 / Si(001) heterostructures.

Accepted 11 July 2016

Refinement of Cryo-EM Structures Using Scattering Factors of Charged Atoms

Accepted 10 July 2016

US-SOMO HPLC-SAXS Module: Dealing with Capillary Fouling, and Extraction of Pure Component Patterns from Poorly Resolved SEC-SAXS Data

The US-SOMO HPLC-SAXS module is an advanced tool for the comprehensive analysis of SEC-SAXS data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping, skewed peaks into pure components.

Accepted 8 July 2016

SPICA—Stereographic Projection for Interactive Crystallographic Analysis

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 20 July 2016

A new optical scheme for large extraction small aberration vacuum ultraviolet synchrotron radiation beamlines

A new optical layout adapted to large vacuum ultraviolet bending magnet synchrotron beamline extractions is proposed, which provides intense and aberration free vacuum ultraviolet radiation beams.

Accepted 19 July 2016

Large-surface-area diamond (111) crystal plates for applications in high-heat-load wavefront-preserving X-ray crystal optics

Accepted 15 July 2016

30-lens interferometer for high energy X-rays

30-lens interferometer was designed, manufactured and tested at X-ray energies from 30 to 65 keV. The interferometer was used to measure an effective source (FWHM) of 15 µm from the interference pattern recorded at the fundamental Talbot distance.

Accepted 13 July 2016

An in situ atomic force microscope for normal-incidence nanofocus X-ray experiments

Accepted 8 July 2016

Angular vibrations of cryogenically cooled double-crystal monochromators

A theoretical and experimental investigation of the effect of angular vibrations of a double-crystal monochromator on the X-ray beam quality is presented.

Accepted 8 July 2016

Large-aperture prism-array lens for high-energy X-ray focusing

A new kind of prism-array lens for high-energy X-ray focusing is designed, fabricated by LIGA technology and measured using the knife-scan method.

Accepted 5 July 2016

Application of an ePix100 detector for coherent scattering using a hard X-ray free-electron laser

A prototype unit of the ePix100 camera was used for coherent scattering studies at the Linac Coherent Light Source. The performance of the detector was tested over a broad range of incident flux from 23 down to 0.01 photons per pixel on average.

Accepted 5 July 2016

New figuring model based on surface slope profile for grazing-incidence reflective optics

Accepted 21 June 2016

Real-time image-content-based beamline control for smart 4D X-ray imaging

A flexible experiment workflow system based on high-throughput data acquisition and processsing for feedback-driven and online imaging experiments is presented.

Accepted 17 June 2016

Diamond beamline I07: a beamline for surface and interface diffraction

A beamline is described for grazing-incidence X-ray diffraction at Diamond Light Source that houses two experimental hutches, the first housing a large multi-circle diffractometer on which a wide variety of sample environments can be mounted and the second with an ultrahigh-vacuum system on the diffractometer to enable in situ studies of molecular beam epitaxy. Techniques available include X-ray reflectivity, surface X-ray diffraction, grazing-incidence small-angle X-ray scattering, grazing-incidence wide-angle X-ray scattering and grazing-incidence diffraction.

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Journal logoIUCrData

Accepted 24 July 2016

2-Amino-4-methyl­pyridinium 2-(4-nitro­phen­yl)acetate

The crystal structure of the salt 2-amino-4-methyl­pyridinium 2-(4-nitro­phen­yl)acetate features N—H⋯O hydrogen bonds, C—H⋯O contacts and C—H⋯π and π–π inter­actions.

Accepted 24 July 2016


The crystal structure of 4-chloro-1-[2-(2-chloro­phen­yl)eth­yl)-2-nitro­benzene is reported. The crystal structure features C—H⋯O hydrogen bonds and π–π inter­actions.

Accepted 19 July 2016


In the crystal, the title compound forms helical supra­molecular chains running parallel to the b axis via weak C—H⋯O hydrogen bonds.

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