Refinement of K[HgI₃]·H₂O using non-spherical atomic form factors

The structure of K[HgI₃]·H₂O was redetermined at 0.70 Å resolution, and its conventional refinement is compared to a refinement using non-spherical atomic form factors.

Crystal structure, Hirshfeld surface analysis, inter­action energy, and DFT studies of cholesteryl hepta­noate

The title compound consists of cholesteryl and hepta­noate units, in which the six-membered rings adopt chair and twisted-boat conformations, while the five-membered ring adopts an envelope conformation. In the crystal, the mol­ecules are aligned along the a-axis direction and stacked along the b-axis direction.

Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features

A novel triiodide phase of the formamidinium cation, CH₅N₂⁺·I₃⁻, crystallizes in the triclinic space group P at a temperature of 100 K. The structure consists of two independent isolated triiodide ions located on inversion centers. The centrosymmetric character of I₃⁻ was additionally confirmed by the observed pronounced peaks of symmetrical oscillations of I₃⁻ at 115–116 cm⁻¹ in Raman scattering spectra.

A new organic–inorganic compound, ethyl­enedi­ammonium hexa­chlorido­stannate(IV) p-anisaldehyde disolvate

This new organic–inorganic hybrid compound contains stacked sheets of ethyl­endi­ammonium cations and [SnCl₆]²⁻ anions with p-anisaldehyde mol­ecules occupying occupying the space in between.

Crystal structure of 1,2-bis­(3,5-di­fluoro­phen­yl)ethane-1,2-dione

The title compound crystallizes with half of a mol­ecule per asymmetric unit and exhibits bond lengths and angles typical of α-diketones. A network of C—H⋯F contacts and π–π stacking inter­actions is observed within the structure.

Synthesis and crystal structure of a one-dimensional chain-like strontium(II) coordination polymer built of N-methyldi­ethano­lamine and isobutyrate ligands

The structure of the product obtained from the reaction of [Zr₆O₄(OH)₄(ib)₁₂(H₂O)]·3Hib (Hib = isobutyric acid) with Sr(NO₃)₂ and H₂mda (H₂mda=N-methyldi­ethano­lamine) in the presence of MnCl₂ and Et₃N in aceto­nitrile was shown to be the one-dimensional coordination polymer [Sr(ib)₂(H₂mda)]_n. Although manganese did not incorporate into the structure, its addition was the key to the isolation of a high-quality crystalline product.

Hexanuclear copper(II) complex of 2-hy­droxy-N,N′-bis­[1-(2-hy­droxy­phen­yl)ethyl­idene]propane-1,3-di­amine incorporating an open-cubane core

In the title Schiff base hexa­nuclear copper(II) complex, two discrete environments are present in the structure: CuNO₄ and CuNO₃. Four copper(II) cations are situated in a distorted square-pyramidal environment, while two copper(II) cations are located in a slightly square-planar geometry. Three of the copper(II) cations occupy three vertices of an open cubane Cu₃O₄.

Synthesis and crystal structure of poly[(3-amino-1,2,4-triazole)(μ₃-1H-benzimidazole-5,6-di­carboxyl­ato)cobalt(II)]

The structure of the title coordination polymer is determined by multiple hydrogen-bonding inter­actions. In the crystal, two ligands coordinate with the metal centre, generating chains, which are further connected with each other via N—H⋯O hydrogen bonds, and expanded into the final framework through additional N—H⋯O hydrogen bonds.

Crystal structures of 9-[bis­(benzyl­sulfan­yl)meth­yl]anthracene and of cyclo-dodeca­kis­(μ₂-phenyl­methane­thiol­ato-κ²S:S)hexa­palladium(6 Pd—Pd)–anthracene-9,10-dione (1/1)

The di­thio­actal bis­[(benzyl­thio)­meth­yl]anthracene has been synthesized and reacted with [PdCl₂(PhCN)₂] to yield the cyclic cluster [Pd₆(μ₂-SCH₂Ph)₁₂].

Bis(2-methyl­pyridinium) tetra­chlorido­cuprate(II): synthesis, structure and Hirshfeld surface analysis

The structure of bis­(2-methyl­pyridinium) tetra­chloro­cuprate(II) is characterized by layers formed by [C₆H₈N]⁺ and [CuCl₄]^2– connected through N—H⋯Cl and C—H(phen­yl)⋯Cl inter­actions. The layers are further connected by C—H(meth­yl)⋯Cl inter­actions.

Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(E)-2-phenyl­ethen­yl]pyridin-2-yl}sulfan­yl)acetate

The styryl and ester substituents are displaced to opposite sides of the plane through the pyridine ring while the acetyl group is rotated well out of that plane. In the crystal, inversion-related C—H⋯O hydrogen bonds form chains extending parallel to the a-axis direction, which pack with partial inter­calation of the styryl and ester substituents.

Crystal structure of silver carbonate iodide Ag₁₀(CO₃)₃I₄

The new silver carbonate iodide, Ag₁₀(CO₃)₃I₄, comprises layers of I atoms, Ag atoms, and CO₃ groups stacked along [10].

Crystal structure and Hirshfeld surface analysis of ethyl 6′-amino-2′-(chloro­meth­yl)-5′-cyano-2-oxo-1,2-di­hydro­spiro­[indoline-3,4′-pyran]-3′-carboxyl­ate

The mol­ecules are connected in the crystal by N—H⋯O hydrogen-bond pairs along the b-axis direction as dimers with (8) and (14) ring motifs and as ribbons by inter­molecular C—H⋯N hydrogen bonds. Between the ribbons, there are weak van der Waals contacts.

Crystal structure of the two-dimensional coordination polymer poly[di-μ-bromido-bis­(μ-tetra­hydro­thiophene)­dicopper(I)]

Treatment of CuBr with tetra­hydro­thio­phene produces a layered coordination polymer.

Crystal structure and magnetic study of the complex salt [RuCp(PTA)₂–μ-CN-1κC:2κN–RuCp(PTA)₂][Re(NO)Br₄(EtOH)_0.5(MeOH)_0.5]

In this work, we present the complex salt [RuCp(PTA)₂–μ-CN–1κC:2κ²N-RuCp(PTA)₂][Re(NO)Br₄(EtOH)_0.5(MeOH)_0.5]. The synthesis, single-crystal X-ray crystal structure, and magnetic properties are discussed.

Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1H-benzimidazol-1-yl)meth­yl]benzoic acid

In the title compound, the benzimidazole ring system is inclined to the the benzene ring by 78.04 (10)°. The crystal structure features O—H⋯N and C—H⋯O hydrogen bonding and C—H⋯π and π–π inter­actions.

Crystal structure and Hirshfeld surface analysis of di­methyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-yl­idene)hydrazin-1-yl]benzene-1,3-di­carboxyl­ate 0.224-hydrate

In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds into ribbons along the c-axis direction. The layered crystal packing is further consolidated by van der Waals and C—H⋯π inter­actions.