A hybrid pixel detector at an in-house device generating stunning charge density quality data

This paper presents a pixel detector mounted on a commercial goniometer, equipped with a microfocus X-ray source, to generate high-resolution X-ray data, well suited for experimental charge density investigations.

XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment

It is shown that high-resolution X-ray diffraction data collection with a laboratory diffractometer equipped with a hybrid pixel detector gives excellent quality structure-factor amplitudes for charge density analysis.

The trimorphic structure of N,N′-bis­(5-methyl­salicyl­idene)-4-methyl-1,3-phenylenedi­amine

Three crystal forms of the new Schiff base ligand, N,N′-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine, have been found in the course of the synthesis of its complexes with rare earth metals. These forms have different numbers of symmetry-independent molecules (Z′ = 1, 3 and 4); only weak intermolecular interactions are involved in the crystal structure as the strong hydrogen bond donors are engaged in relatively strong intramolecular O—H⋯N bonds.

Experimental and theoretical investigation on the compression mechanism of FeF₃ up to 62.0 GPa

VF₃-type FeF₃ is predicted to become unstable above 51 GPa, as the result of enhanced structural distortion caused by development of octahedral elongation along the a axis.

Prediction of possible CaMnO₃ modifications using an ab initio minimization data-mining approach

A theoretical study of CaMnO₃ perovskite structures was performed combining various methods ranging from data mining to the ab initio local optimizations.

Structural aspects of intermolecular interactions in the solid state of 1,4-di­benzylpiperazines bearing nitrile or amidine groups

X-ray diffraction analyses for new pentamidine analogs are presented: 1,4-bis(4-cyanobenzyl)piperazine (1) crystallizes in the triclinic space group () and 1,4-bis(4-amidinobenzyl)piperazine tetrahydrochloride tetrahydrate (2) in the monoclinic space group (P2₁/n) revealing a complex system of hydrogen bonds for (2).

Solid-state transformation of nanocrystalline phyllomanganate into tectomanganate: influence of initial layer and interlayer structure

Synthetic vernadite was equilibrated at pH values ranging from 3 to 10 and its crystal structure elucidated using X-ray diffraction on fresh samples and on samples aged for up to 8 years. The main structural transformation with time is related to the migration of Mn³⁺ from the octahedral layer to the interlayer. For low pH samples, which initially contain a higher number of interlayer Mn³⁺, this transformation leads to a tunnel-like cryptomelane structure (2 × 2 tunnel size).

Succinate esters: odd–even effects in melting points

Dialkyl succinates with odd numbers of carbon atoms in the alkyl side chain exhibit higher melting points than the immediately adjacent analogues with even numbers. This melting point alternation is attributed to the molecular packing density differences and geometric factors.

First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate

The first charge density study using a Bruker AXS CMOS-type PHOTON 100 detector is reported. The analysis reveals high-quality X-ray diffraction data collected for the selected case of a complex organic crystal containing oxalic acid, ammonium oxalate and water molecules.

Adsorption structure of di­methyl ether on silicalite-1 zeolite determined using single-crystal X-ray diffraction

The most stable sorption site of dimethyl ether on silicalite-1 is the sinusoidal channel. The configuration of guest molecules (linear or bent) plays an important role in determining where the stable sorption site is situated.

Bond valence at mixed occupancy sites. I. Regular polyhedra

Bond valence sum at mixed occupancy sites show the occurrence of systematic errors leading to apparent violations of the Valence Sum Rule as well as to erroneous bond strain values indicating underbonding or overbonding that actually does not exist.

Role of the Li⁺ node in the Li-BH₄ substructure of double-cation tetra­hydroborates

The phase diagram of combined alkaline light-metal and heavy-metal borohydrides is explored and revealed to be surprisingly rich. The Li cation is revealed to be a versatile node, allowing for three- and fourfold connectivity in the same structure. Topologies of the Li-BH₄ substructure range from isolated chains to three-dimensional frameworks as a function of Li content.

Cu₃Sn – understanding the systematic absences

The structure of Cu₃Sn is best understood as a compositional modulation of a simple hexagonal close packing. It is one member of a large family of such structures.

Mackay icosahedron explaining orientation relationship of dispersoids in aluminium alloys

The orientations of dispersoids of the cubic icosahedral quasicrystal approximation phase α-Al(Fe,Mn)Si in aluminium matrix have been studied by electron diffraction. The commonly observed orientation relationship is explained by an internal fixed orientation of the inner part Mackay icosahedron of the structure.

Structure of a new chloroauric acid

A new chloroauric acid with water of crystallization and ethanol is prepared and discussed.

Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study

This work reports on the structural study of a two-dimensionally stacked heterometallic compound built by hydrogen bonds which hosts a well resolved discrete dodecameric ring of water clusters in a chair conformation.