The crystal structure of [Fe₂(PIMIC6)(AnthCO₂)(CH₃CN)]·[Fe₂(PIMIC6)(AnthCO₂)(CH₃CN)_0.9(CH₂Cl₂)_0.1]·[Fe₂(PIMIC6)(AnthCO₂)(OH₂)]·0.75CH₃CN: a crystallographer's nightmare or a fascinating case of disorder?

The detailed refinement of a large and highly disordered compound is presented. All 14 400 conformations of the compound deriving from the possible combinations of independent disorders could be modeled. To enable this, 5311 parameters had to be refined, which makes this structure one of the most complex structures in the Cambridge Structural Database to date.

Crystal growth, structure and characterization of Er₆B₄O₁₅ as self-activated eye-safe laser material within the near-infrared waveband

A novel rare-earth borate Er₆B₄O₁₅ was found and its crystal growth, structure and optical properties are presented. Er₆B₄O₁₅ crystal is a promising candidate material for achievement of an eye-safe near-infrared wavelength laser.

A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs

A method for clear visualization of all, even the most imperceptible, noncovalent interactions and determination of their value in crystal structures is proposed. The application of the title method along with quantum-chemical calculations offers opportunities for the correlation of potential energy of crystalline materials with noncovalent interactions in their crystal structures.

Aromaticity of benzene derivatives: an exploration of the Cambridge Structural Database

The HOMA aromaticity index calculated for benzene derivatives in the Cambridge Structural Database shows stability in the benzene aromaticity but it is also possible to find many benzene compounds with significantly decreased aromaticity.

Revisiting the I structures of high-temperature Ca-rich plagioclase feldspar – a single-crystal neutron and X-ray diffraction study

A better understanding of the structures of high-temperature Ca-rich plagioclase feldspar clears the road to a complete understanding of the subsolidus phase relations of the binary solid-solution system.

Ionic network analysis of tectosilicates: the example of coesite at variable pressure

The method of ionic network analysis is extended to framework silicates by means of a pseudocubic representation of the SiO₄ tetrahedra. This permits the prediction of crystal structures under novel (p–T–X) conditions, as demonstrated for the coesite polymorph of SiO₂.

Hydro­cerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy

A review of general structural principles, chemical variations and IR spectra of the family of hydro­cerussite-related minerals and synthetic materials is given. The crystal structures of hydro­cerussite and of its synthetic analogue, both determined from single crystals, are reported here for the first time.

Accurate and precise lattice parameters of H₂O and D₂O ice Ih between 1.6 and 270 K from high-resolution time-of-flight neutron powder diffraction data

Substantially more accurate and precise lattice parameters than have hitherto been available for H₂O and D₂O ice Ih are reported, along with an analysis of the thermal expansion and a detailed evaluation of sources of possible systematic errors.

Phase transitions in ferroelectric 4-amino­pyridinium tetra­chloro­antimonate(III) – revisited

The transition from the high- and low-temperature paraelectric phases to the ferroelectric phase is preceded with the intermediate incommensurately modulated structures and the ferroelectric phase can be described as commensurately modulated.

Crystal structure, phase transition and structural deformations in iron borate (Y_0.95Bi_0.05)Fe₃(BO₃)₄ in the temperature range 90–500 K

An accurate X-ray diffraction study of (Y_0.95Bi_0.05)Fe₃(BO₃)₄ single crystals in the temperature range 90–500 K has been performed on a laboratory diffractometer and used synchrotron radiation. A structural phase transition at about 370 K has been studied.

Crystal structures of alkali metal (Group 1) citrate salts

Crystal structures of 16 new alkali metal citrates were determined using powder and/or single crystal techniques. These structures and 12 known citrate structures were optimized using density functional techniques. The metal—oxygen bonding and citrate conformational energy in the solid state were quantified, and correlations between the Mulliken overlap population, hydrogen⋯acceptor distance and energy were developed for O—H⋯O hydrogen bonds.

Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering