Space group and atomic structure determination of a nano-sized ordered phase derived from a f.c.c. structure in maraging steel 12Cr–9Ni–4Mo–2Cu using transmission electron microscopy

Space group symmetry and the atomic structure of a nano-sized ordered phase in maraging steel 12Cr–9Ni–4Mo–2Cu have been determined using transmission electron microscopy.

New model for the hydroxyapatite–octacalcium phosphate interface

A new model for the HA–OCP interface is presented and discussed. High-resolution transmission electron microscopy (HRTEM) image simulations are shown.

Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr₃(Ru_0.336,Pt_0.664)CuO₆

Multiple-twinned Sr(Ru,Pt)CuO has been studied by single-crystal X-ray diffraction and transmission electron microscopy.

Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory

The quantum chemical quantity exhibiting the same behaviour as the bond valence has been examined by molecular orbital methods related to Lewis-electron pair theory.

(3 + 1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba₂TiGe₂O₈

The incommensurately modulated, orthorhombic structure of the fresnoite framework-structure type compound Ba₂TiGe₂O₈ has been solved based on neutron powder-diffraction data using a (3 + 1)-dimensional superspace approach.

Superspace description of trigonal and ortho­rhombic A_1+xA_x′B_1−xO₃ compounds as modulated layered structures; application to the refinement of trigonal Sr₆Rh₅O₁₅

An alternative superspace description of the trigonal compounds O as a single modulated structure with discontinuous atomic domains is proposed. This approach highlights the layered character of the structures and can be applied with predictive power to other compound series, such as the orthorhombic compounds O.

Experimental charge density in the transition metal complex Mn₂(CO)₁₀: a comparative study

An accurate experimental charge density study at 100 K of Mn₂(CO)₁₀ has been undertaken. The nature of the metal–metal and metal–ligand interactions has been studied by topological analysis and the results compared with DFT calculations at the 6-311+G* B3LYP level.

Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic di­amines

In salts formed by phosphonopropionic acid with organic diamines, the hydrogen-bonded substructures formed by the anions can be zero-, one- or two-dimensional, while the overall hydrogen-bonded supramolecular structures are three-dimensional.

Supramolecular structures of N⁴-substituted 2,4-di­amino-6-benzyl­oxy-5-nitroso­pyrimidines

Polarized molecular-electronic structures in N⁴-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines lead to extensive charge-assisted hydrogen bonding, and supramolecular structures determined by five different types of hydrogen bond.

The 1:1 adduct of tri­phenylsilanol and 4,4′-bi­pyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having Z′ = 0.5, 1 and 4

The crystallization of various mixtures of triphenylsilanol and 4,4′-bipyridyl has given a 1:1 adduct, Ph₃SiOH·C₁₀H₈N₂, and three polymorphic 4:1 adducts, (Ph₃SiOH)₄·C₁₀H₈N₂, but no 2:1 adduct has been identified.

Molecular structures of the inclusion complexes β-cyclodextrin–1,2-bis­(4-amino­phenyl)ethane and β-cyclodextrin–4,4′-di­aminobi­phenyl; packing of dimeric β-cyclodextrin inclusion complexes

The end-functional groups impose similar packing on the title complexes, but the flexibility of one of the guest molecules results in a space group and cell dimensions that are observed for the first time in dimeric β-cyclodextrin complexes. However, this new lattice can be transformed into a lattice isostructural to that of the other inclusion complex.

Conventional cells: monoclinic I- and C-centered cells

In the selection of a centered cell in the monoclinic system, it is recommended that an I-centered cell be picked when it is the conventional cell. The common practice of using a skewed non-conventional C-centered cell should be discontinued.

5-Oxatri­cyclo[5.1.0.0^1,3]octan-4-one, containing an enantiomorph and a racemate and not two polymorphs, is another example of a composite crystal

This unusual crystal structure is placed in a more general context.