Bonding properties and crystal packing in β-(SeCl₄)₄ derived from Hirshfeld Atom Refinement

Hirshfeld Atom Refinement was used to determine the electron-density distribution in the tetra­meric mol­ecule of β-SeCl₄. Deformation density, ELF and QTAIM analyses were used to locate the lone electron pair and evaluate the bonding situation and inter­action energy.

High-throughput crystallization and crystal structure of N-(1,5-di­methyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)-2-methyl­benzamide: a benzamide bearing the 4-amino­anti­pyrine moiety

A benzamide bearing 4-amino­anti­pyrine has been crystallized by high-throughput (HTP) methods and the structure determined by X-ray crystallography.

Diprotonation of taurine: 2-[dihy­droxy(oxo)sul­fan­ylium­yl]ethanaminium bis­[hexa­fluoro­arsenate(V)]

Taurine is one of the most common natural substances, despite its behaviour under stongly acidic condtions, which was first uncovered with the determination of the crystal structure of 2-sulfo­ethyl­ammonium hexa­fluorido­anti­monate. We report further protonation, forming the sul­fo­nium ion, resulting from a tem­per­a­ture-dependent reaction of taurine with the superacidic system HF/AsF₅.

A polymeric form of basic iron(III) acetate with an acetic acid ligand

A new crystalline form of the basic ferric acetate unit is reported in which the trinuclear unit is bridged by acetate ions to form a zigzag chain. The crystal structure reveals a rare example of acetic acid coordination to an Fe^III centre.

Protonated oxalyl chloride and the ClCO⁺ cation

The crystal structures of monoprotonated oxalyl chloride and the chloro­carbonyl cation are elucidated for the first time. Both display very short C—Cl bonds with a strong double-bond character.

A novel layered structure of the heterometallic oxalate com­pound [NH₂(CH₃)₂]₂[NaFe(C₂O₄)₃]·0.33NH(CH₃)₂·0.33H₂O: synthesis, crystal structure and thermal decom­position

A polymeric bimetallic oxalate of formula [NH₂(CH₃)₂]₂[NaFe(C₂O₄)₃]·0.33NH(CH₃)₂·0.33H₂O was obtained under specific synthesis conditions, leading to a new structure built up of stacked {[NaFe(C₂O₄)₃]²⁻}_n layers counterbalanced by [NH₂(CH₃)₂]⁺ ions located in the void spaces of the framework. The cohesion of the structure is com­pleted by the presence of free mol­ecules [NH(CH₃)₂ and H₂O] between the layers, as well as a dense hy­dro­gen-bond network connecting all the layers.

Construction of pyridine-functionalized metal–organic frameworks for the detection of flaza­sulfuron

The photophysical properties of two novel Cu-based metal–organic frameworks (MOFs) were investigated by fluorescence spectroscopy. One of the MOFs shows an obvious `turn-on' fluorescence enhancement effect towards flaza­sulfuron and the potential application for sensing flaza­sulfuron in water with high selectivity and sensitivity was also investigated in detail.

Eu³⁺-doped bis­muth silicate crystal structure and Mulliken charge analysis

The crystal structure and Mulliken charge of Eu³⁺-doped BSO are calculated based on first principles and an analysis was made of the influence of different proportions of Eu³⁺ doping on the crystal structure and Mulliken charge of BSO.