Mat­thias Zeller

Doubled-cubic Ca2NF.

Crystals of dicalcium nitride fluoride, Ca2NF, grown from the melt have been characterized by X-ray diffraction and were found to have a cubic (Fd-3m) structure. Owing to ordering of N and F atoms along all three cell axes, the cell edge is doubled relative to the rocksalt-type structure reported previously. Residual electron density at an interstitial tetrahedral site was refined as a Frenkel defect of F atoms, giving a final composition of Ca2N(F0.913)oct(F0.087)tet.

Di­carbonyl­(η5‐cyclo­penta­dienyl)­iodo­iron(II)

In the title compound, [Fe(C5H5)I(CO)2], there are two independent molxadecules in the asymmetric unit. They exhibit a three-legged-piano-stool geometry.

Bis­(di-2-pyridyl­methanediol-κ2N,N′)­iron(III) nitrate dihydrate

The crystal structure of the title compound, [Fe(C11H10N2O2)2]NO3·2H2O, is the first reported iron(III) complex containing the hydrated form of di-2-pyridyl ketone (dpk-hydrate) as a ligand. Fe atoms reside on inversion centers in the triclinic cell and each cation has a distorted octahedral environment, which is typical of bisxad(dpk-hydrate)–transition metal complexes.

Synthesis and Characterization of Bis(4-methylbenzylammonium) Tetrachloridocadmate(II)

The crystal structure of the new inorganic-organic hybrid compound [4-CH3C6H4CH2NH3]2[CdCl4] has been determined by single crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group Pnma with lattice parameters , , u2009A, , u2009A3, and . The framework of the title compound is built upon layers parallel to (010) made up from corner-sharing CdCl6 octahedra. 4-Methylbenzylammonium cations are situated between the layers and connect them via an N–H⋯Cl hydrogen bonding network. The Cd atom is located on an inversion centre, and the coordination environment is described as distorted octahedral. Solid state 13C CP-MAS NMR spectroscopy is in agreement with the X-ray structure. DFT calculations allow the attribution of the carbon peaks to the independent crystallographic sites. Thermal analysis and infrared spectroscopy were also used to characterize the complex.

2,3,4,6‐Tetra‐O‐acetyl‐β‐d‐gluco­pyran­osyl azide

The structure of the title compound, C14H19N3O9, has been determined at 100u2005K. The six-membered ring exhibits a chair conformation, and all non-H substituents are found in equatorial positions.

1,1′-Di­bromo­ferrocene

The structure of 1,1′-dixadbromoxadferrocene, [Fe(C5H4Br)2], has been determined by single-crystal X-ray diffraction at 100u2005K. The two Br substituents are eclipsed in the solid state, with a Br⋯Br distance of 3.6172u2005(6)u2005A.

2-Amino-4-methyl-6-oxo-3,6-dihydro­pyrimidin-1-ium perchlorate–2-amino-6-methyl­pyrimidin-4(1H)-one–water (1/1/1)

In the title compound, C5H8N3O+·ClO4 −·C5H7N3O·H2O, each perchlorate anion is paired with a protonated cationic 2-amino-6-methylpyrimidin-4(1H)-one and another non-protonated entity of the same organic pyrimidinone. The crystal structure is stabilized by N—H⋯Oorg, N—H⋯Owater, N—H⋯OClO4, O—H⋯OClO4, N—H⋯N and C—H⋯OClO4 hydrogen bonds between the anions, organic entities and water molecules. Intermolecular π–π stacking interactions between neighbouring organic rings are observed with a face-to-face distance of 3.776u2005(2)u2005Å, and O—H⋯O hydrogen bonds link the perchlorate anions and the water molecules into chains along the b-axis direction. The perchlorate anion and the interstitial water molecule are disordered over two mutually incompatible positions with a common occupancy ratio of 0.678u2005(16):0.322u2005(16).

Bis(1-benzyl-piperazine-1,4-diium) hexa-chloridocadmate(II) dihydrate.

The asymmetric unit of the title compound, (C11H18N2)2[CdCl6]·2H2O, consists of one 1-benzylpiperazine-1,4-diium dication, one water molecule and one-half of a [CdCl6]4− anion, located on an inversion centre. The crystal packing is governed by an extensive three-dimensional network of intermolecular O—H⋯Cl, C—H⋯Cl, N—H⋯O and N—H⋯Cl hydrogen bonds, two of them bifurcated.

Supramolecular hydrogen-bonding patterns in the organic-inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)-4-amino-5-chloro-2,6-dimethylpyrimidine-water (1/2/2).

Zinc thiocyanate complexes have been found to be biologically active compounds. Zinc is also an essential element for the normal function of most organisms and is the main constituent in a number of metalloenzyme proteins. Pyrimidine and aminopyrimidine derivatives are biologically very important as they are components of nucleic acids. Thiocyanate ions can bridge metal ions by employing both their N and S atoms for coordination. They can play an important role in assembling different coordination structures and yield an interesting variety of one-, two- and three-dimensional polymeric metal-thiocyanate supramolecular frameworks. The structure of a new zinc thiocyanate-aminopyrimidine organic-inorganic compound, (C6H9ClN3)2[Zn(NCS)4]·2C6H8ClN3·2H2O, is reported. The asymmetric unit consist of half a tetrathiocyanatozinc(II) dianion, an uncoordinated 4-amino-5-chloro-2,6-dimethylpyrimidinium cation, a 4-amino-5-chloro-2,6-dimethylpyrimidine molecule and a water molecule. The Zn(II) atom adopts a distorted tetrahedral coordination geometry and is coordinated by four N atoms from the thiocyanate anions. The Zn(II) atom is located on a special position (twofold axis of symmetry). The pyrimidinium cation and the pyrimidine molecule are not coordinated to the Zn(II) atom, but are hydrogen bonded to the uncoordinated water molecules and the metal-coordinated thiocyanate ligands. The pyrimidine molecules and pyrimidinium cations also form base-pair-like structures with an R2(2)(8) ring motif via N-H...N hydrogen bonds. The crystal structure is further stabilized by intermolecular N-H...O, O-H...S, N-H...S and O-H...N hydrogen bonds, by intramolecular N-H...Cl and C-H...Cl hydrogen bonds, and also by π-π stacking interactions.

Dimethyl­ammonium 3-carb­oxy­benzoate

The asymmetric unit of the title organic salt, C2H8N+·C8H5O4 −, consists of two dimethylammonium cations and two 3-carboxybenzoate anions. The 3-carboxybenzoate anions are linked via strong intermolecular and nearly symmetrical O—H⋯O hydrogen bonds forming infinite chains parallel to [111]. Neighbouring chains are further connected by the dimethylammonium cations via N—H⋯O bonds, resulting in a double-chain-like structure. The dihedral angles of all carboxylate groups with respect to the phenylene rings are in the range 7.9u2005(1)–20.48u2005(9)°.