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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.

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The packing in the crystal structure of the title compound in a view along the b axis. Inter­molecular hydrogen bonding is shown as dashed lines.
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fig2: The packing in the crystal structure of the title compound in a view along the b axis. Inter­molecular hydrogen bonding is shown as dashed lines.

Mentions: In the crystal structure, four symmetry-related complexes are linked by inter­molecular O—H⋯O hydrogen bonding between the water H atoms of the coordinating water mol­ecules of two complexes and the carbonyl O acceptor atoms of two additional complexes into eight-membered rings that are located on centres of inversion (Fig. 2 ▸). These tetra­mers are further connected by inter­molecular O—H⋯O and N—H⋯O hydrogen bonding between water mol­ecules and amide H atoms, respectively, and the carbonyl as well as water acceptor-O atoms into a three-dimensional network (Fig. 2 ▸). There are additional hydrogen bonds between the amide H atoms and the S atoms of the anionic ligands. The N—H⋯S angles deviate only slightly from 180°. Within this network cavities are formed, in which additional water mol­ecules are embedded. These solvent mol­ecules are linked by (water)O—H⋯O(water) hydrogen bonding into chain-like aggregates that consist of five water mol­ecules each, whereby the aggregates are located on twofold rotation axes. These water aggregates are linked by additional O—H⋯O hydrogen bonds involving the carbonyl O acceptor atoms of the isonicotinamide ligands to the network. Finally, there are several short contacts indicative of weak C—H⋯S, C—H⋯O and C—H⋯N inter­actions. Numerical values of the hydrogen-bonding inter­actions are collated in Table 1 ▸.


Crystal structure of aqua ­ tris ­ (isonicotinamide- κ N )bis ­ (thio ­ cyanato- κ N )cobalt(II) 2.5-hydrate
The packing in the crystal structure of the title compound in a view along the b axis. Inter­molecular hydrogen bonding is shown as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig2: The packing in the crystal structure of the title compound in a view along the b axis. Inter­molecular hydrogen bonding is shown as dashed lines.
Mentions: In the crystal structure, four symmetry-related complexes are linked by inter­molecular O—H⋯O hydrogen bonding between the water H atoms of the coordinating water mol­ecules of two complexes and the carbonyl O acceptor atoms of two additional complexes into eight-membered rings that are located on centres of inversion (Fig. 2 ▸). These tetra­mers are further connected by inter­molecular O—H⋯O and N—H⋯O hydrogen bonding between water mol­ecules and amide H atoms, respectively, and the carbonyl as well as water acceptor-O atoms into a three-dimensional network (Fig. 2 ▸). There are additional hydrogen bonds between the amide H atoms and the S atoms of the anionic ligands. The N—H⋯S angles deviate only slightly from 180°. Within this network cavities are formed, in which additional water mol­ecules are embedded. These solvent mol­ecules are linked by (water)O—H⋯O(water) hydrogen bonding into chain-like aggregates that consist of five water mol­ecules each, whereby the aggregates are located on twofold rotation axes. These water aggregates are linked by additional O—H⋯O hydrogen bonds involving the carbonyl O acceptor atoms of the isonicotinamide ligands to the network. Finally, there are several short contacts indicative of weak C—H⋯S, C—H⋯O and C—H⋯N inter­actions. Numerical values of the hydrogen-bonding inter­actions are collated in Table 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.


Related in: MedlinePlus