Synthesis and crystal structures of two related Co and Mn complexes: a celebration of collaboration between the universities of Dakar and Southampton

The synthesis and structures are reported of two transition-metal complexes involving 2-(2-hy­droxy­phen­yl)benzimidazole with cobalt and manganese, arising from a UK–Africa collaboration.

Crystal structure and Hirshfeld surface analysis of a new mononuclear copper(II) complex: [bis­(pyridin-2-yl-κN)amine](formato-κO)(m-hy­droxy­benzoato-κ²O,O′)copper(II)

The mol­ecular structure of the ternary mononuclear copper(II) title complex shows a slightly distorted square-pyramidal coordination environment of the Cu^II atom with an [N₂O₃] coordination set.

Crystal structure of CaSiF₆·2H₂O(mP2) and reevaluation of the Si^IV–F bond-valence parameter R₀

The crystal structure of a second polymorph of CaSiF₆·2H₂O featuring a layered structure connected by hydrogen bonds is presented.

Crystal structure and Hirshfeld surface analysis of 10-hy­droxy-2-(4-meth­oxy­phen­yl)-3-oxo-2,3,3a,4,10,10a-hexa­hydro-1H-9-thia-2-aza­cyclo­penta­[b]fluorene-4-carb­oxy­lic acid di­methyl sulfoxide-d₆ monosolvate

In the crystal, mol­ecules are connected by pairs of inter­molecular C—H⋯O hydrogen bonds, forming dimers with (8) motifs. These dimers form a three-dimensional network through O—H⋯O, O—H⋯S and C—H⋯O hydrogen bonds with each other directly and through solvent mol­ecules.

Synthesis, characterization, crystal structure and Hirshfeld surface analysis of iso­butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,6,6-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate

In the crystal, the mol­ecules are linked by N—H⋯O and C—H⋯O inter­actions, forming supra­molecular chains parallel to the a axis. These chains pack with C—H⋯π inter­actions between them, forming layers parallel to the (010) plane.

Crystal structure of S-n-octyl 3-(1-phenyl­ethyl­­idene)di­thio­carbazate and of its bis-chelated nickel(II) complex

A bis-chelated mononuclear nickel(II) complex with a di­thio­carbazate ligand bearing a long saturated alkyl chain exhibits a distorted cis square planar coordination of the metal with two ligands conformationally different from the proligand.

Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methyl­idene]butanamide monohydrate

In the title compound, the mol­ecules are connected by C—H⋯O hydrogen bonds in layers parallel to the (020) plane. C—H⋯π and π–π inter­actions further link the mol­ecules into chains extending in the [01] direction.

Synthesis and crystallographic characterization of 6-hy­droxy-1,2-di­hydropyridin-2-one

The synthesis of the title compound as a formic acid salt, rather than the standard hydro­chloride salt that is commercially available, and its spectroscopic and crystallographic characterization are described.

Crystal structure of polymeric bis­(3-amino-1H-pyrazole)­cadmium dibromide

The title compound {[CdBr₂(3-apz)₂]}_n consists of a Cd²⁺ cation, bromide anions balancing the charge and bridging 3-amino­pyrazole (3-apz) mol­ecules. The Cd²⁺ cations are coordinated by two bromide anions and two 3-apz ligands, generating trans-CdN₄Br₂ octa­hedra, and are linked into chains by pairs of the bridging ligands. In the crystal, the 3-apz ligands and bromide anions of neighboring chains are linked through inter­chain hydrogen bonding into a two-dimensional supra­molecular network.

Crystal structure reinvestigation and spectroscopic analysis of tricadmium orthophosphate

The transition-metal orthophosphate, β-Cd₃(PO₄)₂, was synthesized by a solid-state reaction and characterized by single-crystal X-ray diffraction and EDS spectroscopy. It crystallizes in the monoclinic system, space group P2₁/n.

Crystal structures of the isotypic complexes bis­(morpholine)­gold(I) chloride and bis­(morpholine)­gold(I) bromide

In the title compounds, the gold atoms lie on inversion centres and are linearly coordinated by two morpholine ligands. The halide anions lie on twofold axes. Hydrogen bonds and Au⋯halide contacts lead to a layer structure.

Synthesis, crystal structure and Hirshfeld analysis of trans-bis­(2-{1-[(6R,S)-3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydronaphthalen-2-yl]ethyl­idene}-N-methyl­hydrazinecarbo­thio­amidato-κ²N²,S)palladium(II) ethanol monosolvate

The synthesis, crystal structure and Hirshfeld analysis of the first complex with the (R,S)-fixolide 4-methyl­thio­semicarbazonato ligand is reported. A hydrogen-bonded macrocyclic environment type is observed for the Pd^II homoleptic complex. In the crystal, the complexes and the ethanol solvate mol­ecules are linked by H⋯S and H⋯O inter­actions, forming mono-periodic hydrogen-bonded ribbons along [011].

Synthesis, crystal structure and properties of chlorido­tetra­kis­(pyridine-3-carbo­nitrile)­thio­cyanato­iron(II)

In the crystal structure of the title compound, Fe(NCS)(Cl)(3-cyano­pyridine)₄ (3-cyano­pyridine = pyridine-3-carbo­nitrile) the Fe^II cations are octa­hedrally coordinated by one terminal N-bonding thio­cyanate anion, one chloride anion and four 3-cyano­pyridine coligands that coordinate with the pyridine N atom to the iron centers. Upon heating the 3-cyano­pyridine coligands are emitted in two separate steps, leading to the formation of an inter­mediate compound with the composition Fe(NCS)(Cl)(3-cyano­pyridine)₂.

Synthesis, structure and Hirshfeld surface analysis of 1,3-bis­[(1-octyl-1H-1,2,3-triazol-4-yl)meth­yl]-1H-benzo[d]imidazol-2(3H)-one

The title mol­ecule adopts a conformation resembling a two-bladed fan with the octyl chains in fully extended conformations. In the crystal, the mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π inter­actions.

Crystal structure, Hirshfeld surface analysis, inter­molecular inter­action energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one

The mol­ecular structure of the title compound comprises an essentially planar pyrimidine ring from which the propynyl group is rotated by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H⋯O, N—H⋯N and C—H⋯O hydrogen-bonding and slipped π–π stacking inter­actions, leading to narrow channels extending parallel to the c axis.

Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-di­sulfonate and o-phenyl­enedi­amine

The mol­ecular and crystal structure of a cadmium complex of naphthalene-1,5-di­sulfonate and o-phenyl­enedi­amine was studied and Hirshfeld surfaces and fingerprint plots were generated to investigate the various inter­molecular inter­actions.

Crystal structure and anti­mycobacterial evaluation of 2-(cyclo­hexyl­meth­yl)-7-nitro-5-(tri­fluoro­meth­yl)benzo[d]iso­thia­zol-3(2H)-one

The crystal structure of the title compound features centrosymmetric dimers formed through C—H⋯O weak hydrogen bonds between a C—H group of the electron-deficient benzene ring and the benzo­thia­zolinone carbonyl O atom with an (10) motif.

An octa­nuclear nickel(II) pyrazolate cluster with a cubic Ni₈ core and its methyl- and n-octyl-functionalized derivatives

The mol­ecular and crystal structure of a discrete [Ni₈(μ₄-OH)₆(μ-4-Rpz)₁₂]²⁻ (R = H; pz = pyrazolato anion) cluster with an unprecedented, perfectly cubic arrangement of its eight Ni centers is reported, along with its lower-symmetry alkyl-functionalized (R = methyl and n-oct­yl) derivatives.

Synthesis and redetermination of the crystal structure of NbF₅

NbF₅ was synthesized in high purity by direct fluorination. IR and Raman spectroscopy confirms the high purity. The crystal structure was redetermined at 100 K with higher precision.

Synthesis, crystal structure and computational analysis of 2,7-bis­(4-chloro­phen­yl)-3,3-di­methyl-1,4-diazepan-5-one

The seven-membered 1,4-diazepane ring adopts a chair conformation with the 4-chloro­phenyl groups in equatorial orientations. The title compound possesses a docking score of −8.9 kcal mol⁻¹ with the human oestrogen receptor 3ERT protein.

Synthesis, crystal structure and Hirshfeld surface analysis of the tetra­kis complex NaNdPyr₄(i-PrOH)₂·i-PrOH with a carbacyl­amido­phosphate of the amide type

The crystal structure of neodymium tetra­kis complex based on bis(N,N-tetra­methylene)(tri­chloro­acetyl)phos­phoric acid tri­amide is reported and discussed.

Dimorphism of [Bi₂O₂(OH)](NO₃) – the ordered Pna2₁ structure at 100 K

A structural phase transition occurs for [Bi₂O₂(OH)](NO₃) between 173 K (space group Cmc2₁; previous single-crystal X-ray data) and 100 K (space group Pna2₁; current single-crystal X-ray data).