forthcoming articles

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

IUCrJ
Accepted 21 May 2017

Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase

Multiple structures obtained from one crystal of a copper nitrite reductase at elevated cryogenic temperature, together with molecular-dynamics simulations, reveal catalyically important protein and solvent dynamics at the active site.

Accepted 20 May 2017

Swap disorder effect on the physical properties of quaternary Heusler alloy PdMnTiAl: a first-principles study

Swap disorder effect on the physical properties of quaternary Heusler alloy PdMnTiAl from first-principles

Accepted 15 May 2017

Classification of crystal structure using a convolutional neural network

A deep-machine-learning technique based on a convolutional neural network (CNN) is introduced. It has been employed for the classification of crystal system, extinction group and space group for given powder X-ray diffraction patterns of inorganic materials.

Accepted 8 May 2017

Exploring the salt–cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering

The salt–cocrystal continuum is a well known phenomenon in crystal engineering and has been studied here in several multicomponent solids with solid-state NMR (700 MHz) using 15N-1H heteronuclear dipolar coupling. The measurement is made at ultrafast (60–70 kHz) magic angle spinning (MAS) frequency. The experiment is sensitive enough to determine the proton position even in a continuum situation and can be performed on minimal amounts of microcrystalline or even amorphous solids with natural-abundance 15N samples. Such a measurement gives reliable values of N—H distances and is therefore a direct indication of the position of the proton in the salt–cocrystal continuum. The crystal structures of the relevant solids have also been determined at a high level of accuracy and the results of the X-ray and NMR experiments are compared.

Accepted 19 April 2017

Making crystals with a purpose; a journey in crystal engineering at the University of Bologna

The bottom-up preparation of mixed crystals, co-crystals and photoreactive materials starting from molecular building blocks across the borders of organic, organometallic and metal–organic chemistry is described.

Accepted 12 April 2017

Crystal structure across the β to α phase transition in thermoelectric Cu2 − xSe

The average structure of β-Cu2 − xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data, and structural changes, including a large negative thermal expansion, across the β to α phase transition are discussed. The structural model also describes well high-resolution synchrotron powder X-ray diffraction data.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 10 April 2017

Hard-sphere displacive model of deformation twinning in hexagonal close-packed metals. Revisiting the case of the (56°, a) contraction twins in magnesium

A new crystallographic model is proposed for contraction twinning in magnesium.

Accepted 10 April 2017

Thermoelectric transport properties in magnetically ordered crystals

The forms of the tensors describing thermoelectric transport properties in magnetically ordered crystals are given for the 122 space-time point groups up to second order in an applied magnetic field.

Accepted 21 March 2017

Reduction of small-angle scattering profiles to finite sets of structural invariants

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 10 May 2017

The future of topological analysis in experimental charge-density research

The state of the art and the future of the topological analysis of experimental electron charge density is the topic of this perspective article, within a debate stimulated by a recent communication.

Accepted 3 May 2017

Is there a future for topological analysis in experimental charge-density research?


Accepted 19 April 2017

The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive No

The interaction between strong donors (N—H, O—H) and carbon-bound fluorine is energetically favourable but very uncompetitive, a donor's last resort.

Accepted 7 April 2017

Synthesis, structure and NLO properties of a new isostructural β-D-fructo­pyran­ose alkaline halides MOFs. A theoretical and experimental study

A theoretical and experimental investigation on NLO properties of four isomorphs Metal Organic Frameworks, based on fructose and alkali-earth alogenide, show that both intrinsic nature of the anion and the induced dissociation of cation and anion by fructose play a role for the SHG properties of such compounds.

Accepted 31 March 2017

Local structure and stacking disorder of chloro­(phthalocyaninato)aluminium

In chloro­(phthalocyaninato)aluminium, every second double layer is disordered over two positions. The disorder is analysed and explained by order–disorder theory and lattice-energy minimizations using dispersion-corrected density functional theory (DFT-D).

Accepted 30 March 2017

Microporous crystal structure of labuntsovite-Fe and high-pressure behavior up to 23 GPa

Labuntsovite-Fe from a peralkaline pegmatite located on the mountain Nyorkpakhk, Khibiny alkaline complex, Kola peninsula, Russia, has been investigated by means of electron microprobe analyses, single-crystal X-ray structure refinement, IR and Raman spectroscopy. The equation of state resulted in the bulk modulus K = 72 (2) GPa, K′ = 3.7 (2) and V0 = 1363 (2) Å3.

Accepted 28 March 2017

Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thio­sulfates

The formation of chiral crystals from achiral components, strong hydrogen-bond schemes and other structural properties of diaminium thio­sulfates are investigated and described. The conformations of α,ω-alkyl­diaminium cations in the solid state are analysed.

Accepted 26 March 2017

Crystallographic and optical study of LiNb1 − xTaxO3

The structure of lithium niobate-tantalate has been studied using powder and single-crystal X-ray diffraction focusing on the composition and temperature induced zero-birefringence points.

Accepted 18 March 2017

An ordering phase transition, short hydrogen bonds and high Z′ in the structure of Ni(Hpydc)2·3H2O

The frequently reported structure of Ni(Hpydc)2·3H2O (H2pydc = pyridine-2,6-dicarboxylic acid, also known as dipicolinic acid) is reinvestigated at temperatures ranging from 298 to 90 K. Strong hydrogen bonds are indicated.

Accepted 9 March 2017

Structural and Raman spectroscopic characterization of pyroxene-type compounds in the CaCu1−xZnxGe2O6 solid-solution series

The clinopyroxene CaCuGe2O6 transforms from P21/cC2/c with increasing replacement of Cu2+ by Zn2+. The structural phase change is characterized using single-crystal X-ray diffraction and temperature-dependent Raman spectroscopy.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 21 May 2017

A two-dimensional copper(II) coordination polymer based on 2,4′-oxydibenzoate and 4,4′-bi­pyridine

This work demonstrates that flexible di­carboxyl­ate ligands can be employed with CuII ions and linear N,N′-donor ligand systems to produce a two-dimensional wave-like network coordination polymer. The two-dimensional layers are expanded into a three-dimensional supra­molecular structure through inter­molecular O—H⋯O and C—H⋯O hydrogen bonds.

Accepted 21 May 2017

A new phospho­rescent heteroleptic cuprous complex with a neutral 2-methyl­quinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations

In the heteroleptic cuprous complex [Cu(Xantphos)(8-HOXQ)]PF6 [Xantphos is 9,9-dimethyl-4,5-bis­(di­phenyl­phosphan­yl)-9H-xanthene and 8-HOXQ is 2-methyl­quinolin-8-ol], the hy­droxy group of the N,O-chelating 8-HOXQ ligand remains protonated. TD–DFT (time-dependent density functional theory) studies demonstrate that the yellow phospho­rescence should be derived from the emissive (M+L′)→LCT (LCT is ligand charge transfer) excited state.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 24 May 2017

Seeing but not believing: structure of glycerol de­hydrogenase initially assumed to be the structure of a survival protein from Salmonella typhimurium

A seemingly reasonable solution was obtained for the structure of a presumed mutant of Salmonella typhimurium survival protein (SurE) by molecular replacement (MR) using the wild-type SurE structure as the phasing model. Although the crystal was that of glycerol dehydrogenase as demonstrated later by a MarathonMR protocol, the initial structure appeared to be reasonable because of the partial similarity in the arrangement of secondary structural elements in the two proteins.

Accepted 24 May 2017

Electron Bio-Imaging Centre (eBIC): the UK national research facility for biological electron microscopy

This paper provides an introduction to the Electron Bio-Imaging Centre (eBIC) at Diamond Light Source: an external user facility established in the UK for high-end cryo-electron microscopy. Details are given of the first year of operation along with highlights and future challenges.

Accepted 19 May 2017

Octamer formation in lysozyme solutions at the initial crystallization stage detected by small-angle neutron scattering

The lysozyme solution in heavy water with the precipitant addition was studied by the small angle neutron scattering (SANS) for lysozyme concentrations 40, 20, 10 mg/ml and temperatures 10 oC, 20 oC, and 30 oC. Above protein monomers also dimer and octamer oligomers have been found in solutions with maximal concentration near optimal crystallization conditions. The volume fractions of octamers are decreasing with the deviation from the optimal temperature and with the decrease of the protein concentration. Without the precipitant, only monomers are present in solution.

Accepted 19 May 2017

The ribosome and its role in protein folding: looking through a magnifying glass

The structural biology of co-translational protein folding on the ribosome is reviewed.

Accepted 10 May 2017

Probing the structural basis of oxygen binding in a cofactor-independent dioxygenase

The crystal structure of the cofactor-independent dioxygenase DpgC was refined and the new structure was used to probe the basis for dioxygen binding using site-directed mutagenesis.

Accepted 10 May 2017

High-resolution cryo-EM proteasome structures in drug development

High-resolution cryo-EM was used to investigate the structures of inhibitor-bound human and P. falciparum 20S proteasomes, revealing the molecular basis for inhibitor specificity that provides a platform for the development of a potential new class of antimalarials. Here, these studies are reviewed and a detailed description of the methods used for structure determination is provided.

Accepted 10 May 2017

Rapid cadmium SAD phasing at the standard wavelength (1 Å)

Single-wavelength anomalous dispersion (SAD) phasing experiments were successfully carried out at the standard wavelength of 1 Å by using cadmium ions as anomalous scatterers.

Accepted 26 April 2017

Crystal structure of Yersinia pestis virulence factor YfeA reveals two polyspecific metal-binding sites

YfeA, a substrate-binding protein that is important for the virulence of Y. pestis, has two polyspecific metal-binding sites that may play different roles during infection. A flexible lobe at the carboxy-terminus suggests that structural rearrangement is required for metal transfer to binding partners.

Accepted 13 April 2017

Nanomaterials for Tumor Targeting Theranostics. A Proactive Clinical Perspective

A review of the book Nanomaterials for Tumor Targeting Theranostics: A Proactive Clinical Perspective.

Accepted 9 February 2017

1.8 Å resolution crystal structure of the carbapenem intrinsic resistance protein CarF

The crystal structure of the carbapenem-resistance protein CarF has been determined at 1.8 Å resolution. CarF confers partial intrinsic resistance to the naturally occurring antibiotic 1-carbapen-2-em-3-carboxylic acid.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 25 May 2017

Crystal structure of [1,2-bis­(di­phenyl­phosphan­yl)benzene]­hepta­carbonyldi-μ-hydrido-(μ3-2,4,6-tri­methyl­phenyl­phosphin­idene)-triangulo-triruthenium

The title compound, [Ru3(C30H24P2)(C9H11P)(CO)7(μ-H)2], crystallizes with two independent mol­ecules in the asymmetric unit, which have a similar conformation. The mol­ecules have a trigonal–pyramidal structure of the phosphin­idene-capped triruthenium core with the bidentate phosphine ligand coordinating to one Ru atom.

Accepted 24 May 2017

Crystal structure of (5-{3-[(1,4,7,10,13-penta­oxa-16-aza­cyclo­octa­decan-16-yl)carbonyl­amino]­phen­yl}-10,15,20-tri­phenyl­porphyrinato)cobalt(II)

In the title compound, the central CoII atom is coordinated by four pyrrole N atoms of the porphyrin core and one O atom of the crown ether. Intra­molecular N—H⋯O and inter­molecular C—H⋯π inter­actions are observed

Accepted 23 May 2017

6-Chloro-1-phenyl­indoline-2,3-dione: structure, non-linear optical and charge-transport properties

A polycrystalline sample of the title compound exhibits a considerable second-order non-linear optical effect (frequency doubling of 1064 nm light to output 532 nm light). In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, generating chains along the [100] direction. Based on a DFT calculation, [100] proves to be the most favourable direction for charge transport and the title crystal could be used as a hole-transport material because of its high hole mobility.

Accepted 23 May 2017

Crystal structure of N-(4-oxo-2-sulfanyl­idene-1,3-thia­zolidin-3-yl)-2-(thio­phen-3-yl)acetamide

The synthesis and crystal structure of a new thio­phene monomer containing an additional rhodanine heterocycle are reported. The crystal packing is sustained by N—H⋯O, C—H⋯O, C—H⋯S and C—H⋯π inter­actions.

Accepted 23 May 2017

Crystal structure of 2-azido-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine

The synthesis, spectroscopic and crystal structure of 2-azido-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine is reported.

Accepted 22 May 2017

2-[(4-Chloro­phen­yl)selan­yl]-3,4-di­hydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis

A step-like conformation about the pyranyl ring is found for the mol­ecular structure of the title compound. The three-dimensional packing is sustained by π–π, C—Cl⋯π and C—H⋯O inter­actions.

Accepted 22 May 2017

A metastable polymorphic form of the anti­fungal anilino­pyrimidine active pyrimethanil

A second metastable polymorphic form of the anti­fungal anilino­pyrimidine active pyrimethanil was isolated from an attempted co-crystallization experiment with meso-erythriol in dimethyl sulfoxide (DMSO). The origin of the polymorphic behaviour is revealed in that the conformation of each dimer present in the asymmetric unit of the structure is unique and determined by the rotation of the second mol­ecule in the dimer with respect to the first.

Accepted 20 May 2017

Three closely related (2E,2′E)-3,3′-(1,4-phenyl­ene)bis­[1-(meth­oxy­phen­yl)prop-2-en-1-ones]: supra­molecular assemblies in one dimension mediated by hydrogen bonding and C—H⋯π inter­actions

The three title compounds are centrosymmetric. Their packing features chains linked by either pairwise C—H⋯O or C—H⋯π inter­actions.

Accepted 20 May 2017

Synthesis and crystal structures of three new benzotriazolylpropanamides

The crystal structures of benzotriazolylpropanamides are governed by π–π stacking between the benzotriazolyl residues and, in the case of primary amide NH2 groups, by N—H⋯O and N—H⋯N bridging.

Accepted 19 May 2017

Crystal structure of a silver-, cobalt- and iron-based phosphate with an alluaudite-like structure: Ag1.655Co1.64Fe1.36(PO4)3

The transition metal orthophosphate Ag1.655Co1.64Fe1.36(PO4)3 crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [CoO6] and [FeO6] octa­hedra linked together by PO4 tetra­hedra. The Ag+ cations are located in two types of channels in the resulting framework.

more ...
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 24 May 2017

Crystallization and X-ray crystallographic analysis of recombinant ACHT1 from Arabidopsis thaliana


Accepted 24 May 2017

Crystal structure of the multiple antibiotic resistance regulator MarR from Clostridium difficile

The crystal structure of MarR from C. difficile is reported.

Accepted 24 May 2017

The 1.60 Å resolution structure of the lactono­hydrolase ZHD complex with hydrolysis product of zearalenone


Accepted 24 May 2017

Crystal structure of a β-aminopeptidase from an Australian Burkholderia sp.


Accepted 20 May 2017

Crystal structure of recombinant phosphoribosylpyrophosphate synthetase 2 from Thermus thermophilus HB27 complexed with ADP and sulfate ions

The crystal structure of phosphoribosylpyrophosphate synthetase from a thermophilic strain of T. thermophilus was determined. An ADP molecule and a sulfate ion were located in the active site and a sulfate ion was located in the allosteric site.

Accepted 19 May 2017

Crystal structure of N-acetylmannosamine kinase from Fusobacterium nucleatum

The enzyme N-acetylmannosamine kinase (NanK) catalyzes the second step of the bacterial sialic acid catabolic pathway. Here, the structure of F. nucleatum NanK is presented at 2.23 Å resolution.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 17 May 2017

The nucleation of protein crystals as a race against time with on- and off-pathways

Concurrent aggregation pathways competing with crystal nucleation deplete the concentration of soluble protein by the sequential formation of small-order oligomers and metastable clusters. Off-pathway aggregates also have positive effects on protein crystallization by favoring heterogeneous nucleation.

Accepted 16 May 2017

Grain growth engineering and mechanical properties of physical vapour deposited InSe platelets

The successive development of novel hexagonal microstructure of indium monoselenide (InSe) platelet crystals grown by physical vapor deposition has been elucidated for the first time. The investigations on grain boundary morphology, energy gap and strengthening of the vapor grown crystals which arose due to proper control on microstructures provide pathways to realize their superiority for the fabrication of solar cell devices compared to their counterparts synthesized by other methods.

Accepted 15 May 2017

X-ray topography of subsurface crystal layers

The practical application of the modified Berg–Barrett topographic method in a skew asymmetric pattern of X-ray diffraction is presented. The method is used for the study of the defect structure of Ge and CdTe crystals, InSb/InSb films, and Cd1−xHgxTe/CdTe epitaxial layers after the influence of different external factors (ion implantation, etching, chemical and mechanical treatment).

Accepted 13 May 2017

On some aspects of crystallization process energetics, logistic new-phase nucleation kinetics, crystal size distribution, Ostwald ripening

An intriguing analogy between crystallization process and harmonic oscillation is established. It is argued that the crystallizing system responds to the change in its energetic status according to the well-known Le Châtelier – Braun principle.

Accepted 5 May 2017

More features, more tools, more CrysTBox

CrysTBox is a suite of four tools for automated quantitative analysis of TEM images and two crystallographic visualization tools. Recent development of this freely available package is described.

Accepted 5 May 2017

In situ TEM study of the thermally induced formation of δ'- ZrO in pure Zr and Zr based alloy


Accepted 4 May 2017

3D-printed jars for ball-milling experiments monitored in situ by X-ray powder diffraction


Accepted 4 May 2017

Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction. Corrigendum


Accepted 2 May 2017

Pattern Decomposition for residual stress analysis – A generalization under consideration of elastic anisotropy and extension on higher symmetry Laue classes

Decomposition of multiphase diffraction patterns with respect to residual stress implementing the effects of elastic anisotropy.

Accepted 30 April 2017

Theoretical and experimental study of the gradient properties and the resulting local crystalline structure and orientation in magnetron-sputtered CrAlN coatings with lateral composition and thickness gradient


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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 15 May 2017

Structural variation of synchrotron-induced contamination layer (a-C:H) deposited on toroidal Au mirror surface


Accepted 10 May 2017

Numerical simulations of the hard X-ray pulse intensity distribution at the Linac Coherent Light Source


Accepted 8 May 2017

Very efficient spin polarization analysis (VESPA): new exchange scattering-based setup for spin-resolved ARPES at APE-NFFA beamline at Elettra


Accepted 3 May 2017

Accuracy of stress measurement by Laue micro­diffraction (Laue-DIC method): the influence of image noise, calibration errors and spot number

The treatment of Laue microdiffraction images for stress analysis in deformed specimens can be improved by using digital image correlation techniques, thereby resulting in the so-called Laue microdiffraction (Laue-DIC) method. This method has demonstrated better performance than traditional methods in previous studies. In this work, two sources of errors affecting the accuracy of Laue-DIC, i.e. image noise and calibration errors, are identified, and their collective effect along with the influence of the number of spots recorded are assessed by Monte Carlo simulation.

Accepted 26 April 2017

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

An electrochemical cell design for in situ high-energy X-ray diffraction which provides an order of magnitude signal enhancement over traditional cell designs is presented. Various examples illustrate improved diffraction signal and cell operation.

Accepted 22 April 2017

Effects of temperature, mechanical motion and source positional jitter on the resolving power of beamline 02B at the SSRF

Analytical expressions are derived for output X-ray beam energy shifts caused by temperature variation, mechanical motion and vibration, and source positional fluctuations on a soft X-ray beamline using a variable-line-spacing grating monochromator. Measured spectra confirm an acceptable energy-resolving power for experimental requirements.

Accepted 21 April 2017

Using refractive optics to broaden the focus of an X-ray mirror

Refractive optical elements for X-rays that vary the size of the focal spot of an X-ray mirror are reported.
Journal logoIUCrData
IUCrData

Accepted 19 May 2017

5-Fluoro-1-[(1-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetra­methyl-3,5,7,10,12-penta­oxatri­cyclo­[7.3.0.02,6]dodecan-8-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-di­hydro-1H-indole-2,3-dione

In the title mol­ecule, the r.m.s. deviation of the di­hydro­indole skeleton from planarity is 0.022 Å. The overall conformation can be described as `U-shaped' but with the `arms' of the `U′ not eclipsing one another.

Accepted 17 May 2017

3-(2-Hy­droxy-4-meth­oxy­phen­yl)-N-(2-meth­oxy­phen­yl)-5-(naphthalen-1-yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide

In the title mol­ecule, the dihedral angles formed by the naphthalene ring system and the benzene rings are 73.03 (13) and 74.04 (11)°. The benzene rings attached to the central pyrazoline ring are almost coplanar, as indicated by the dihedral angle of 2.22 (10)° between them. In the crystal, pairs of very weak C—H⋯S inter­actions form inversion dimers with an R_{2}^{2}(18) motif.

Accepted 17 May 2017

Bis[N-benzyl-N-(2-phenyl­eth­yl)di­thio­carbamato-κ2S,S′](1,10-phenathroline-κ2N,N′)]zinc(II)

In the title di­thio­carbamate derivative, the octa­hedrally coordinated ZnII atom exists within an N2S4 donor set. In the crystal, mol­ecules are linked via weak C—H⋯π inter­actions, which form C(11) chains along [001].

Accepted 29 April 2017

5,6-Di­methyl-2-[(5-methyl-1,2-oxazol-3-yl)meth­yl]-1-(prop-2-en-1-yl)-1H-1,3-benzo­diazole

The benzo­diazole moiety is twisted slightly end-to-end. In the crystal, two sets of weak C—H⋯N hydrogen bonds form sheets approximately parallel to (100), which are formed into bilayers by pairwise C—H⋯π(ring) inter­actions between the methyl group on one oxazole moiety with the oxazole ring in a neighbouring mol­ecule.


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