catena-Poly[[[(acetato-κ2 O,O′)aquacadmium(II)]-μ-L-threoninato-κ3 N,O:O′] monohydrate]

The title compound, {[Cd(C2H3O2)(C4H8NO3)(H2O)]·H2O} n , was synthesized from the reaction between L-threonine and cadmium acetate dihydrate. The complex consists of the CdII metal ion bonded to bidentate threonine and acetate anions, and one water molecule. The carboxylate group of L-threonine bridges two metal cations related by the crystallographic screw axis parallel to [010], to form a one-dimensional polymeric structure in the crystal. The asymmetric unit is completed by one lattice water molecule, which is involved in hydrogen bonds.

Chloridobis(ethane-1,2-diamine-κ2 N,N′)(3-methylpyridine-κN)cobalt(III) dichloride monohydrate

In the title hydrated salt, [CoCl(C6H7N)(C2H8N2)2]Cl2·H2O, the CoIII ion exhibits a distorted octahedral coordination envirnoment defined by four N atoms of two ethane-1,2-diamine ligands, another N atom of the pyridine ligand and a Cl− ligand. The pyridine N atom and the Cl− ligand are in cis positions relative to each other. The crystal packing is dominated by intermolecular N—H...Cl, O—H...Cl and O—H...H hydrogen-bonding interactions involving the amino groups of the complex cation, the lattice water molecule and the non-coordinating Cl− anions. Weak C—H...Cl interactions consolidate the three-dimensional hydrogen-bonded network structure.

(Pyridin-2-yl)methyl 2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate hemihydrate

In the title compound, C22H17N3O3·0.5H2O, the heterocyclic portion of the dihydroquinoline moiety is distinctly nonplanar. Two quinolinecarboxylate molecules are associated through hydrogen bonding to a disordered lattice water molecule. These units stack along the a-axis direction assisted by C—H...O and C—H...N hydrogen bonds, as well as C—H...π(ring) interactions.

Crystal structure of hexaaquanickel(II) bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinolin-1-ium-3-sulfonate} monohydrate

The asymmetric unit of the title compound, [Ni(H2O)6](C12H12BrN2O5S)2·H2O, contains a half hexaaquanickel(II) complex cation with the NiIIion lying on an inversion center, one 5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinolin-1-ium-3-sulfonate (QAO) anion and a half lattice water molecule on a twofold rotation axis. In the crystal,QAOanions are stacked in a column along thecaxis by π–π stacking interactions [centroid–centroid distances 3.5922 (10)–3.7223 (11) Å]. The columns are interlinked by hexaaquanickel(II) cations through O—H...O and N—H...O hydrogen bonds.

An unprecedented binuclear cadmium dithiocarbamate adduct: bis[μ2-N-(2-hydroxyethyl)-N-isopropylcarbamodithioato-κ3S:S,S′]bis{[N-(2-hydroxyethyl)-N-isopropylcarbamodithioato-κ2S,S′](3-{(1E)-[(E)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κN)cadmium]} dihydrate

The asymmetric unit in the title binuclear compound, [Cd(C6H12NOS2)2(C12H10N4)]2·2H2O, comprises a CdIIatom, two dithiocarbamate (dtc) anions, a monodentate 3-pyridinealdazine ligand and a lattice water molecule. The binuclear molecule is constructed by the application of inversion symmetry. One dtc ligand simultaneously chelates one cadmium atom and bridges the centrosymmetric mate, while the other dtc ligand is chelating only. This leads to a centrosymmetric [Cd(dtc)2]2core to which are appended two 3-pyridinealdazine ligands. The resulting NS5donor set is based on an octahedron. The three-dimensional molecular packing is sustained by hydroxyl-O—H(hydroxyl) and water-O—H...O(hydroxyl) hydrogen bonding, leading to supramolecular layers parallel to (101) which are connected by water-O—H...N(pyridyl) hydrogen bonding; additional C—H...O, S π(chelate ring) interactions are also evident. The retention of the central [Cd(dtc)2]2core upon adduct formation is unprecedented in the structural chemistry of the zinc-triad dithiocarbamates.

Crystal structure of hexaaquanickel(II) bis{2-[(5,6-dihydroxy-3-sulfonatoquinolin-1-ium-7-yl)oxy]acetate} dihydrate

The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexaaquanickel(II) complex cation with the NiIIion on an inversion center, one deprotonated 5,6-dihydroxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water molecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5). The hexaaquanickel(II) cation interacts through hydrogen bonding with eightQOHmolecules and two water molecules. The six-membered rings of quinoline show π–π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].

SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH

In the refinement of the crystal structure of [Cd(C₁₂H₁₀N₄)(C₁₅H₉O₂)₂(CH₃OH)]^.0.5H₂O^.CH₃OH, the lattice water molecule was not located by difference Fourier synthesis but was instead deduced by using <em>SQUEEZE</em> owing to severe disorder of the water molecule in the otherwise ordered crystal structure. Similarly deduced were the two symmetry-independent methanol molecules in [Cd(C₁₂H₁₀N₄)_1.5(C₁₅H₉O₂)₂]^.CH₃OH. The first coordination polymer adopts a chain motif and the second a layer motif; for both, the <em>N</em>-heterocycle functions as a bridge to connect adjacent metal atoms. The solvent molecules are presumed to reside in voids, which are themselves connected into channels. The crystallographic program <em>Crystal Explorer</em> was used in the illustration of the channels. Crystal data C₄₄H₃₇N₄O_6.5Cd: <em>FW</em> = 838.18, monoclinic, <em>P</em>2₁/<em>n</em>, <em>a</em> = 16.7871(4) Å, <em>b</em> = 26.5431(5) Å, <em>c</em> = 18.7034(5) Å, <em>b</em> = 111.915(3)°, <em>V</em> = 7731.7(3) ų. Crystal data for C₄₉H₃₈N₆O_5.5Cd: <em>FW</em> = 911.25, monoclinic, <em>P</em>2₁/<em>c</em>, <em>a</em> = 11.0586(3) Å, <em>b</em> = 23.5007(6) Å, <em>c</em> = 17.3454(5) Å, <em>b</em> = 105.626(3)°, <em>V</em> = 4341.2(2) ų.

Crystal structure of di-μ-chlorido-bis[dichloridobis(methanol-κO)iridium(III)] dihydrate: a surprisingly simple chloridoiridium(III) dinuclear complex with methanol ligands

The reaction between IrCl3·xH2O in methanol led to the formation of small amounts of the title compound, [Ir2Cl6(CH3OH)4]·2H2O, which consists of two IrCl4O2octahedra sharing an edgeviachloride bridges. The molecule lies across an inversion center. Each octahedron can be envisioned as being comprised of four chloride ligands in the equatorial plane with methanol ligands in the axial positions. A lattice water molecule is strongly hydrogen-bonded to the coordinating methanol ligands and weak interactions with coordinating chloride ligands lead to the formation of a three-dimensional network. This is a surprising structure given that, while many reactions of iridium chloride hydrate are carried out in alcoholic solvents, especially methanol and ethanol, this is the first structure of a chloridoiridium compound with only methanol ligands.

Crystal structure of (E)-4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridinium nitrate hemihydrate

The asymmetric unit of the title compound, C18H23N2O+·NO3−·0.5H2O, contains two independent 4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridin-1-ium cations, two nitrate anions and one lattice water molecule. In the cations, the pyridine ring is twisted with respect by 7.98 (12) and 18.42 (10)° to the benzene ring. In the crystal, the cations, the anions and the lattice water molecules are linked by O—H...O hydrogen bonds and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking occurs between pyridine and benzene rings of adjacent cations, the centroid–centroid distances being 3.8169 (15) and 3.8663 (14) Å. In the crystal, one of the independent cations is disordered, the central vinyl unit and the terminal hydroxylethyl group being disordered over two sets of sites with site occupancy factors of 0.600 (6) and 0.400 (6).

Crystal structure of bis(9H-6-aminopurin-1-ium) hexafluoridosilicate(IV) dihydrate

The asymmetric unit of the title compound, 2C5H6N5+·SiF62−·2H2O, contains one adeninium cation, half of a hexafluoridosilicate anion located on an inversion centre and one lattice water molecule. The adeninium cations are connected through N—H...N hydrogen bonds involving one H atom of the –NH2group and the H atom of the protonated N atom of the adenine ring system, forming centrosymmetric ring motifs of the typeR22(10) andR22(8), respectively. The overall connection of the cation leads to the formation of planar ribbons parallel to (122). In the ribbons, slipped π–π stacking interactions, with a centroid-to-centroid distance of 3.6938 (9) Å, an interplanar distance of 3.455 Å and a slippage of 1.306 Å is observed. The hexafluoridosilicate anion and the water molecule are linked through O—H...F hydrogen bonds [ring motifR44(12)] into chains parallel to [100]. The cationic ribbons and anionic chains are finally connected through additional N—H...O, N—H...F and O—H...F hydrogen bonds into a three-dimensional network in which layers of adeninium cations and fluoridosilicate anions alternate parallel to (001).