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Crystal structure of aqua ­ tris ­ (isonicotinamide- κ N )bis ­ (thio ­ cyanato- κ N )cobalt(II) 2.5-hydrate

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ABSTRACT

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoII cation, three isonicotinamide ligands, two thio­cyanate anions, one aqua ligand and two water solvent mol­ecules in general positions, as well as one water solvent mol­ecule that is located on a twofold rotation axis. The CoII cations are octa­hedrally coordinated by two terminally N-bonded thio­cyanate anions, one water mol­ecule and three isonicotinamide ligands, each coordinating via the pyridine N atom. The discrete complexes are linked by inter­molecular O—H⋯O, N—H⋯O and N—H⋯S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water mol­ecules are located. The latter are linked by further O—H⋯O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C—H⋯S, C—H⋯O and C—H⋯N inter­actions.

No MeSH data available.


View of the asymmetric unit of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level.
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fig1: View of the asymmetric unit of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level.

Mentions: The asymmetric unit comprises one cobalt(II) cation, two thio­cyanate anions, three isonicotinamide ligands and three water mol­ecules (one as a ligand and two as solvent mol­ecules) that occupy general positions as well as one water solvent mol­ecule that is located on a twofold rotation axis (Fig. 1 ▸). The CoII cation is coordinated by one water mol­ecule, two terminal N-bonded thio­cyanate anions and three terminal isonicotinamide ligands bonded through the pyridine N atom. The Co—N distances to the negatively charged anionic ligands of 2.0746 (1) and 2.0834 (17) Å are shorter than that to the neutral isonicotinamide ligands [Co—N: 2.1725 (16)–2.2059 (15) Å]. The bond angles around the CoII atom deviate slightly from the ideal values [cis angles: 85.81 (6)–92.60 (7)°; trans angles: 173.17 (7)–177.74 (6)°]. The resulting coordination polyhedron can be described as a slightly distorted octa­hedron (Fig. 1 ▸).


Crystal structure of aqua ­ tris ­ (isonicotinamide- κ N )bis ­ (thio ­ cyanato- κ N )cobalt(II) 2.5-hydrate
View of the asymmetric unit of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120703&req=5

fig1: View of the asymmetric unit of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level.
Mentions: The asymmetric unit comprises one cobalt(II) cation, two thio­cyanate anions, three isonicotinamide ligands and three water mol­ecules (one as a ligand and two as solvent mol­ecules) that occupy general positions as well as one water solvent mol­ecule that is located on a twofold rotation axis (Fig. 1 ▸). The CoII cation is coordinated by one water mol­ecule, two terminal N-bonded thio­cyanate anions and three terminal isonicotinamide ligands bonded through the pyridine N atom. The Co—N distances to the negatively charged anionic ligands of 2.0746 (1) and 2.0834 (17) Å are shorter than that to the neutral isonicotinamide ligands [Co—N: 2.1725 (16)–2.2059 (15) Å]. The bond angles around the CoII atom deviate slightly from the ideal values [cis angles: 85.81 (6)–92.60 (7)°; trans angles: 173.17 (7)–177.74 (6)°]. The resulting coordination polyhedron can be described as a slightly distorted octa­hedron (Fig. 1 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoII cation, three isonicotinamide ligands, two thio­cyanate anions, one aqua ligand and two water solvent mol­ecules in general positions, as well as one water solvent mol­ecule that is located on a twofold rotation axis. The CoII cations are octa­hedrally coordinated by two terminally N-bonded thio­cyanate anions, one water mol­ecule and three isonicotinamide ligands, each coordinating via the pyridine N atom. The discrete complexes are linked by inter­molecular O—H⋯O, N—H⋯O and N—H⋯S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water mol­ecules are located. The latter are linked by further O—H⋯O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C—H⋯S, C—H⋯O and C—H⋯N inter­actions.

No MeSH data available.