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Preview: Forthcoming article in Acta Crystallographica Section B: Structural Science

Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their


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.

High-Z′ structures of organic molecules: their diversity and organizing principles
An in-depth investigation of the Z′ > 4 structures of organic molecules archived in the Cambridge Structural Database has shown that the group is very diverse but that most structures are the result of a simple modulation and/or of a hydrogen-bonded aggregate that has at most approximate symmetry.

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.

Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach
Hydrogen-bonding patterns of four 2-methyl-4-nitroanilinium salts were analysed using a graph-set approach and mathematical relations among elementary graph-set descriptors. The diversity of interactions of the nitro group was also discussed.

Incommensurate density modulation in a Na-rich plagioclase feldspar: Z-contrast imaging and single-crystal X-ray diffraction study
Z-contrast images and X-ray diffraction (XRD) show both Ca–Na ordering and density modulation in an Na-rich plagioclase feldspar. The neighboring lamellar domains with I1 symmetry are in an inversion twinning relationship.

Accurate hydrogen parameters for the amino acid l-leucine
Modern neutron Laue diffraction has been used to determine the structure of the primary amino acid l-leucine.

(Na,□)5[MnO2]13 nanorods: a new tunnel structure for electrode materials determined ab initio and refined through a combination of electron and synchrotron diffraction data
Octahedral molecular sieves (OMS) attract increasing interest in the search for novel electrode materials for energy storage and water desalination. While a nanometric particle size is desirable for such applications, this makes ordinary single-crystal characterization difficult and many OMS structures are still waiting for elucidation. Here we present the long awaited structure of a well known material, (Na,□)5[MnO2]13, resolved by a combination of electron diffraction tomography, dynamical scattering theory and X-ray powder Rietveld refinement. A new type of tunnel structure was found, able to explain previously reported electrochemical properties. This structure also suggests a possible mechanism for topotactic transformations between different manganese oxide OMS frameworks.

Hydrogen-substituted β-tricalcium phosphate synthesized in organic media
A hydrogen substitution mechanism, previously unknown in pure β-tricalcium phosphate, was discovered in crystals precipitated from ethylene glycol solutions. The structure was described by means of Rietveld refinement of powder X-ray diffraction data and corroborated by chemical analysis and IR spectroscopy.

Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models
This article describes an important improvement in the CrystalPredictor II code: adaptive Local Approximate Models (LAMs). This improvement allows the most efficient use of computational effort to cover a flexible molecule's conformational space, and is illustrated with a crystal structure prediction (CSP) investigation into the sixth blind test molecule 26.

Two cubic phases in kimzeyite garnet from the type locality Magnet Cove, Arkansas
Two cubic phases in a kimzeyite crystal create optical anisotropy that results from strain originating from structural mismatch. Two different mechanisms, namely epitaxial growth and exsolution on cooling, give rise to the two phases.

CuII and ZnII β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis­(4-pyridyl)­ethane
The potential of pyrimidin-2-amine as a building block to construct extended supramolecular structures has been evaluated in comparison to the well established bridging ligands pyrazine and 1,2-bis­(4-pyridyl)­ethane on the 4,4,4-trifluoro-1-phenylbutane-1,3-dionato copper(II) and zinc(II) moieties.

Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation
Mefenamic acid and tolfenamic acid form solvates with selected substituted pyridines. The crystal structures, thermal stability, desolvation studies and other modes of preparation were also determined.

Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate
The hydrogen-bonded ferroelectric material rubidium hydrogen sulfate has been investigated through a combination of high-pressure X-ray diffraction and neutron Laue diffraction. This study confirms the order–disorder origin of the ferroelectric transition as well as fully characterizing the high-pressure phase transition.