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Crystal structure of [tris ­ (4,4 ′ -bi ­ pyridine)] ­ diium bis ­ (1,1,3,3-tetra ­ cyano-2-eth ­ oxy ­ propenide) trihydrate

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ABSTRACT

The title hydrated salt, C30H26N62+·2C9H5N4O−·3H2O, was obtained as an unexpected product from the hydro­thermal reaction between potassium 1,1,3,3-tetra­cyano-2-eth­oxy­propenide, 4,4′-bi­pyridine and iron(II) sulfate hepta­hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N—H⋯N and N⋯H—N. The water mol­ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C—H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

No MeSH data available.


Part of the crystal structure of compound (I), showing the formation by pairs of anions of a hydrogen-bonded (14) ring. The atoms marked with an asterisk (*) are at the symmetry position (−x, −y + 1, −z + 1). For the sake of clarity, the unit-cell outline, the 4,4′-bipy units and the partial-occupancy water mol­ecules have all been omitted.
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fig4: Part of the crystal structure of compound (I), showing the formation by pairs of anions of a hydrogen-bonded (14) ring. The atoms marked with an asterisk (*) are at the symmetry position (−x, −y + 1, −z + 1). For the sake of clarity, the unit-cell outline, the 4,4′-bipy units and the partial-occupancy water mol­ecules have all been omitted.

Mentions: These six hydrogen bonds link the cations and anions into a three-dimensional network whose formation is readily analysed in terms of substructures (Ferguson et al., 1998a ▸,b ▸; Gregson et al., 2000 ▸) in zero, one and two dimensions. It is convenient to consider firstly the hydrogen bonds between cations and anions. The anions and the central 4,4′-bipy units containing atom N11 which are related by translation along the [010] direction are linked to form the one-dimensional substructure in the form of a ribbon of edge-fused (14) loops (Fig. 2 ▸). Ribbons of this type, which are related by translation along [11], are linked by the 4,4′-bipy units containing atoms N21 and N31 to form the two-dimensional substructure, a sheet lying parallel to (10) (Fig. 3 ▸). Adjacent sheets are linked by the zero-dimensional substructure which involves inversion-related pairs of anions forming a centrosymmetric motif characterized by an (14) ring (Fig. 4 ▸).


Crystal structure of [tris ­ (4,4 ′ -bi ­ pyridine)] ­ diium bis ­ (1,1,3,3-tetra ­ cyano-2-eth ­ oxy ­ propenide) trihydrate
Part of the crystal structure of compound (I), showing the formation by pairs of anions of a hydrogen-bonded (14) ring. The atoms marked with an asterisk (*) are at the symmetry position (−x, −y + 1, −z + 1). For the sake of clarity, the unit-cell outline, the 4,4′-bipy units and the partial-occupancy water mol­ecules have all been omitted.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120698&req=5

fig4: Part of the crystal structure of compound (I), showing the formation by pairs of anions of a hydrogen-bonded (14) ring. The atoms marked with an asterisk (*) are at the symmetry position (−x, −y + 1, −z + 1). For the sake of clarity, the unit-cell outline, the 4,4′-bipy units and the partial-occupancy water mol­ecules have all been omitted.
Mentions: These six hydrogen bonds link the cations and anions into a three-dimensional network whose formation is readily analysed in terms of substructures (Ferguson et al., 1998a ▸,b ▸; Gregson et al., 2000 ▸) in zero, one and two dimensions. It is convenient to consider firstly the hydrogen bonds between cations and anions. The anions and the central 4,4′-bipy units containing atom N11 which are related by translation along the [010] direction are linked to form the one-dimensional substructure in the form of a ribbon of edge-fused (14) loops (Fig. 2 ▸). Ribbons of this type, which are related by translation along [11], are linked by the 4,4′-bipy units containing atoms N21 and N31 to form the two-dimensional substructure, a sheet lying parallel to (10) (Fig. 3 ▸). Adjacent sheets are linked by the zero-dimensional substructure which involves inversion-related pairs of anions forming a centrosymmetric motif characterized by an (14) ring (Fig. 4 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title hydrated salt, C30H26N62+·2C9H5N4O−·3H2O, was obtained as an unexpected product from the hydro­thermal reaction between potassium 1,1,3,3-tetra­cyano-2-eth­oxy­propenide, 4,4′-bi­pyridine and iron(II) sulfate hepta­hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N—H⋯N and N⋯H—N. The water mol­ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C—H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

No MeSH data available.