forthcoming articles

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

Accepted 29 November 2016

Metal-Organic Frameworks for H2 and CH4 Storage: Insights on the Pore Geometry-Sorption Energetics Relationship

Controlling the MOF pore geometry, size and functionality is of prime importance for the effective and selective gas adsorption. Gas adsorption studies on ultra-microporous MOF were conducted to gain insights on the pore geometry-sorption energetics relationship.

Accepted 29 November 2016

Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes

Solid-state [2+2] photocycloaddition reactivity, mechanical motion during cycloaddition reaction under UV light and naturally curved single crystals are reported in structurally similar mononuclear Zn(II) coordination complexes containing fluoro derivatives of 4-styryl pyridine ligands.

Accepted 10 November 2016

A heuristic approach to evaluate peri interactions versus intermolecular interactions in an overcrowded naphthalene

Accepted 9 November 2016

CADEE: computer-aided directed evolution of enzymes

A new computational tool, CADEE (Computer-Aided Directed Evolution of Enzymes), is presented.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 28 November 2016

Dynamic Quantum Crystallography: Lattice dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol

The performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on L-alanine, naphthalene and xylitol.

Accepted 22 November 2016

Asymmetry in Serial Femtosecond Crystallography Data

Distribution analysis of intensity observations in SFX data processing helps to separate Bragg reflection from the background detector response.

Accepted 8 November 2016

Computer simulations of X-ray six-beam diffraction in a perfect silicon crystal. II.

Computer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thicknesses are performed. Both the plane wave angular dependence and the six-beam section topographs are investigated.

Accepted 24 October 2016

Ordering of convex polyhedra and the Fedorov algorithm

The relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.

Accepted 16 October 2016

MPF, a multipurpose figure of merit for phasing procedures

A new figure of merit MPF has been devised which may be usefully applied in different contexts of a phasing procedure.

Accepted 5 September 2016

Basic Elements of Crystallography

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 1 November 2016

Characterization of fluorine-centered `F⋯O' σ-hole interactions in the solid-state

We report the experimental observation of a `unique' and `rare' F⋯O interaction, involving two electronegative atoms, having the characteristics of `short interatomic distance' and `high directionality' that provide robustness to the crystal packing. The characterization of these F⋯O contacts via different computational procedures establish the interaction to be dispersive in nature and the mutual polarization of an O atom by F and vice versa provides real physical insights into the role of atomic polarizability in interacting atoms in molecules in crystals.

Accepted 15 October 2016

A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles

A new tecton, 1,8-diiodoethynylanthracene, with two parallel halogen-bond-donor sites was synthesized and characterized. This tecton is capable of forming two parallel halogen bonds at once, which makes it a useful building block for the construction of a variety of supramolecular squares and rectangles.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 23 November 2016

Ligand-forced dimerization of copper(I)–olefin complexes bearing a 1,3,4-thia­diazole core

To explore the coordination behaviour of the allyl derivatives of thia­diazo­les, such as 5-methyl-N-(prop-2-en-1-yl)-1,3,4-thia­diazol-2-amine (Mepeta) and 5-(prop-2-en-1-ylsulfan­yl)-1,3,4-thia­diazol-2-amine (Pesta) with respect to diverse copper(I) salts, we report herein the syntheses and structures of five new π-complexes. The influence of the ligand coordination mode on the rare case of a CuI⋯FSiF52− bond is also highlighted.

Accepted 22 November 2016

C—I⋯N and C—I⋯π halogen bonding in the structures of 1-benzyl­iodo­imidazole derivatives

The role of halogen bonding, i.e. C—I⋯N and C—I⋯π, as a major inter­molecular force is investigated in the crystal structures of three iodo­imidazole derivatives.

Accepted 14 November 2016

New 1:1 and 2:1 salts in the `DL-norvaline–maleic acid' system as an example of assembling various crystal structures from similar supramolecular building blocks

The crystals of two new salts in the DL-norvaline–maleic acid system provide examples of different mol­ecular packing of the mol­ecular building blocks, which are either the same, or differ merely by protonation.

Accepted 24 October 2016

Inter­molecular inter­actions in AST zeolites through 14N NMR and DFT calculations

The reinvestigation of silica AST zeolite by 14N NMR and DFT calculations allows the highlighting of inter­molecular inter­actions involving the tetra­methyl­ammonium cations and fluoride anions (hydrogen and tetrel bonds) that strengthen the stability of the whole structure.

Accepted 4 October 2016

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

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

Accepted 22 September 2016

13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitro­gen-containing heterocycles

A crystallographic and structural analysis of halogen-bonded compounds by applying a combined X-ray diffraction (XRD) and solid-state nuclear magnetic resonance (SSNMR) approach is reported. 13C and 19F solid-state magic-angle spinning (MAS) NMR is shown to be a convenient method to characterize the structural features of the halogen-bond donor and acceptor, with chemical shifts attributable to cocrystal formation observed in the spectra of both nuclides.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 2 December 2016

Solution of the structure of a calmodulin–peptide complex in a novel configuration from a variably twinned data set

A description is given of the structure solution of a nearly perfectly hemihedrally twinned novel calmodulin-peptide complex by molecular replacement (MR) in combination with single-wavelength anomalous diffraction (SAD). The resulting structure reveals a unique mode of peptide-calmodulin interaction in which the peptide is bent to nearly 90° within the calmodulin binding pocket.

Accepted 2 December 2016

A pipeline approach to single-particle processing in RELION

The formal description of a workflow to cryo-EM structure determination in the RELION program allows standardization of procedures and on-the-fly image processing during data acquisition.

Accepted 14 November 2016

Polder maps: improving OMIT maps by excluding bulk solvent

Residual OMIT maps can be improved by the selective exclusion of bulk solvent from the OMIT region.

Accepted 14 November 2016

Structure and conformational plasticity of the U6 small nuclear ribonucleoprotein core

A crystal structure of the U6 snRNP core from yeast shows that mutation of the U6 internal stem-loop (ISL) does not alter the overall topology of the snRNP, but suggests structural plasticity in the ISL.

Accepted 21 October 2016

Strategies for carbohydrate model building, refinement and validation

This article addresses many of the typical difficulties that a structural biologist may face when dealing with carbohydrates, with an emphasis on problem solving in the resolution range where X-ray crystallography and electron cryo-microscopy are expected to overlap in the next decade.

Accepted 13 October 2016

Combining X-ray and neutron crystallography with spectroscopy

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

Accepted 12 October 2016

Twilight reloaded: the peptide experience

The potential causes of the severe misinterpretation of peptide density in a significant number of protein–peptide complex structures are analyzed, together with suggestions for good practice and specific education aimed at minimizing overinterpretation and mistakes in protein–peptide complex structure models.

Accepted 9 September 2016

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

A guide to how the Cambridge Structural Database can be used to aid macromolecular crystallography.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 2 December 2016

Crystal structure of {(S)-1-phenyl-N,N-bis­[(pyridin-2-yl)meth­yl]ethanamine-κ3N,N′,N′′}bis­(thio­cyanato-κN)zinc(II) from synchrotron data

The ZnII ion in the title compound shows a distorted square-pyramidal coordination geometry with three N atoms of the chiral S-ppme ligand and two N atoms of the thio­cyanate anions. In the crystal, mol­ecules are connected by hydrogen bonds and π–π inter­actions, forming a two-dimensional supra­molecular network parallel to the bc plane.

Accepted 1 December 2016

Disorder of the dimeric TCNQ–TCNQ unit in the crystal structure of [Ni(bpy)3]2(TCNQ–TCNQ)(TCNQ)2·6H2O (TCNQ is 7,7,8,8-tetra­cyano­quinonedi­methane)

The first example of an NiII complex containing an σ-dimerized TCNQ–TCNQ unit is presented, with a C—C bond length of 1.653 (11) Å. In addition, the σ-dimerized TCNQ–TCNQ unit (refined 75% occupancy) is disordered, forming also a less populated pair of TCNQ mol­ecules (25% occupancy) with tightly π-stacked di­cyano­methanide groups.

Accepted 30 November 2016

Crystal structure of bis­(μ-N-hy­droxy­picolin­amid­ato)bis­[bis­(N-hy­droxy­picolinamide)­sodium]

In the crystal, the coordination dimers are linked via N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds and π–π stacking inter­actions into a two-dimensional framework parallel to (100).

Accepted 28 November 2016

Crystal structures of (E)-4-[1-(2-carbamo­thio­ylhydrazinyl­idene)eth­yl]phenyl acetate and (E)-4-[1-(2-carbamo­thio­ylhydrazinyl­idene)eth­yl]phenyl benzoate

In the title compounds, the thio­semicarbazone group adopts an extended conformation, and there is a short N—H⋯N contact present forming an S(5) ring motif. In the crystals of both compounds, mol­ecules are linked by pairs of N—H⋯S hydrogen bonds, forming dimers with R_{2}^{2}(8) ring motifs.

Accepted 27 November 2016

Crystal structure of (6E,20E)-3,24-di­fluoro-13,14,28,29-tetra­hydro-5H,22H-tetra­benzo[e,j,p,u][1,4,12,15]tetra­oxa­cyclo­docosine-5,22-dione

The conformation of the title compound is cone-shaped, partially determined by short intra­molecular C—H⋯O contacts. In the crystal, mol­ecules are linked via C—H⋯O and C—H⋯F hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional supra­molecular structure.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 2 December 2016

Crystal structure of the ATPase-C domain of the chromatin remodeller Fun30 from Saccharomyces cerevisiae

The C-terminal domain of the ATPase motor Fun30 (residues 780–1122) from S. cerevisiae has been crystallized and the structure was determined at a resolution of 1.95 Å. A helix-bundle insertion in the ATPase domain was identified to be specific to the Fun30 subfamily.

Accepted 2 December 2016

Crystal structure of an IclR homologue from Microbacterium sp. strain HM58-2

The crystal structure of an IclR homologue from Microbacterium sp. strain HM58-2 was determined at 2.1 Å resolution. It revealed a unique tetramer conformation, which may represent one of the multiple conformations in transcriptional regulation.

Accepted 25 November 2016

Crystal structure of truncated human coatomer protein complex subunit ζ1 (Copζ1)

Selective targeting of the ζ1 subunit of the human coatomer protein complex I (Copζ1) is a promising avenue for anticancer therapy, as knockouts of ζ1 have been shown to specifically kill both proliferating and nondividing tumour-cell populations. In order to provide a structural basis for rational drug design, the high-resolution crystal structure of Copζ1 is reported.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 23 November 2016

How many waters are detected in X-ray protein crystal structures?

The variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.

Accepted 21 November 2016

SUePDF: a program to obtain qu­antitative pair distribution function from electron diffraction data

SUePDF is a software to convert electron diffraction data to quantitative pair distribution functions.

Accepted 19 November 2016

Introduction to Scanning Tunneling Microscopy. Second Edition

Accepted 17 November 2016

WinPSSP: A revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

WinPSSP is a computer program running in the Windows OS based on the code of PSSP (Pagola & Stephens, 2010) applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.

Accepted 16 November 2016

CADEM - CAlculate X-ray Diffraction of Epitaxial Multilayers

Accepted 15 November 2016

Evolution of the pore structure during the early stages of the alkali-activation reaction: An in situ small-angle neutron scattering investigation

Accepted 12 November 2016

Neutron total scattering of crystalline materials in the gigapascal regime

The combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple, reproducible method for the acquisition of high quality neutron total scattering data from crystalline materials at high pressure.

Accepted 12 November 2016

Radiation attenuation by single-crystal diamond windows

This work describes a semi-empirical attenuation correction that has been developed for neutron time-of-flight measurements with diamond-anvil cells.

Accepted 9 November 2016

Reliability of Multigrain Indexing for Orthorhombic Polycrystals above 1 Mbar: Application to MgSiO3-post-perovskite

Experiments and simulations are used to evaluate the applicability of multigrain crystallography for high pressure diamond anvil cell experiments. The method allows retrieving a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvements.

Accepted 8 November 2016

Phase equilibria in the ternary reciprocal system Li, Ba // BO2, F and growth of bulk β-BaB2O4 crystals

On the basis of studies using a combination of differential thermal analysis, visual polythermal analysis and solid state synthesis, a detailed investigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F has been carried out and its importance in growing barium borate crystals has been shown. The liquidus of the system is composed of primary crystallization fields of six compounds – BaB2O4, BaF2, LiBaF3, LiF, LiBO2 and LiBa2B5O10 – separated by co-crystallization curves and four nonvariant points.

more ...
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 21 November 2016

Surface Science at the PEARL Beamline of the Swiss Light Source

The Photo-Emission and Atomic Resolution Laboratory is a new soft X-ray beamline at the Swiss Light Source for the study of surface structure using photoelectron diffraction and scanning tunneling microscopy.

Accepted 20 November 2016

Protein crystallography beamline BL2S1 at the Aichi synchrotron

The protein crystallography beamline BL2S1 has been constructed on the 5 T superbend port of the AichiSR.

Accepted 18 November 2016

Comparison of helical scan and standard rotation methods in single-crystal X-ray data collection strategies

Helical scans are compared with standard rotation methods in single-crystal X-ray diffraction experiments and, for certain cases, the helical scan methods improve the quality of the diffraction data and the electron density maps.

Accepted 17 November 2016

Uridine as a new scavenger for synchrotron-based structural biology techniques

The protective properties of uridine against radiation damage for small-angle X-ray scattering and macromolecular crystallography experiments at room temperature are shown. The scavenging effect of uridine is similar to, or more pronounced than, the most commonly used scavengers.

Accepted 11 November 2016

Bunch-by-bunch position measurement and analysis at PLS-II

Accepted 11 November 2016

AI-BL1.0: a program for automatic on-line beamline optimization using the evolutionary algorithm

An open-source Labview-based program for automatic on-line beamline optimization using an evolutionary algorithm is reported.

Accepted 8 November 2016

Design of a multilayer-based collimated plane-grating monochromator for tender X-ray range

A multilayer-based collimated plane-grating monochromator (cPGM) with efficiency one order of magnitude higher than the traditional cPGM is proposed for the tender X-ray range. The resolving power can also be increased with improved photon flux by using a large blaze angle and working at high diffraction order.

Accepted 7 November 2016

Design of a prototype split-and-delay unit for XFEL pulses, and their evaluation by synchrotron radiation X-rays

A prototype split-and-delay unit (SDU) for XFEL pulses was designed based on the Graeff–Bonse four-Bragg-reflection interferometer by installing 12.5° slopes and evaluated by synchrotron radiation X-rays. The ease of the tunability of the exact delay time across 0 fs by the present SDU was demonstrated.

Accepted 7 November 2016

Automatic processing of multimodal tomography datasets

Multimodal chemical tomography is a technique that has to deal with a variety of big (>100 GB) datasets. Here, a novel method for approaching the analysis of such data using a Python-based big data solution is presented.

Accepted 5 November 2016

Generation of apodized X-ray illumination and its application to scanning and diffraction microscopy

Apodized X-ray illumination generated by a two-stage deformable Kirkpatrick–Baez mirror system was employed to improve the image quality in scanning X-ray fluorescence microscopy. It is also demonstrated that the apodized X-ray illumination enables non-isolated objects to be imaged by coherent X-ray diffractive imaging in a non-scanning mode.

more ...
Journal logoIUCrData

Accepted 2 December 2016


In the title compound, the prop-2-yn-1-yl group is inclined to the benzene ring by 69 (7)°. In the crystal, mol­ecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(12) ring motif.

Accepted 2 December 2016

Ethyl 2,2-di­methyl-4-oxo-6-phenyl-3,4-di­hydro-2H-pyran-5-carboxyl­ate

The title mol­ecular compound crystallized in the space group P21. The 3,4-di­hydro-2H-pyran-4-one moiety makes a dihedral angle of 42.76 (10)° with the phenyl group. The crystal structure is stabilized by C—H⋯O inter­actions, forming a three-dimensional network enclosing an R_{2}^{1}(6) ring motif along the c axis. A short intra­molecular O⋯O contact is found giving rise to an S(5) motif.

Accepted 1 December 2016

{2-[Bis(2,4-di-tert-butyl­phen­oxy)phosphan­yloxy-κP]-3,5-di-tert-butyl­phenyl-κC1}{3,3′-di-tert-butyl-5,5′-dimeth­oxy-2,2′-bis­[(1,1,2,2-tetra­phenyl­ethane-1,2-di­oxy)phosphan­yloxy-κP]biphen­yl}rhodium(I) toluene-d8 2.7-solvate

The title compound consists of two phospharhodacyclic substructures sharing one Rh atom, which are formed by coordination/ortho-metallation of a triaryl phosphite, and by the coordination of a rigid bis­phosphite, respectively.

Accepted 1 December 2016

(2-Benzoyl-1-phenyl­ethenolato-κ2O,O′)bis­[2-(1-phenyl-1H-benzimidazol-2-yl)phenyl-κC1]iridium(III) di­chloro­methane disolvate

In a neutral IrIII complex with 1,2-diphenyl-1Hbenzimidazole and 2-benzoyl-1-phenyl­ethenolate ligands, the coordination sphere of the IrIII atom is that of a slighlty distorted C2N2O2 octa­hedron, with the N atoms in a trans configuration.

Accepted 30 November 2016


The structure of the title mol­ecule is reported. N—H⋯N and C—H⋯O together with C—H⋯π(ring) and π–π stacking inter­actions stabilize the crystal structure.

Accepted 27 November 2016


In the title compound, the triazepine ring displays a boat conformation and its mean plane is inclined to the triazole ring by 22.10 (9)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains parallel to [010].

Accepted 27 November 2016


In the title compound, the dihedral angle between the aromatic rings is 8.64 (10)°. The crystal structure features inversion-related dimers linked by pairs of N—H⋯N hydrogen bonds, generating R_{2}^{2}(8) loops. A further N—H⋯N hydrogen bond links the dimers into (100) sheets.

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