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Crystal structure of di ­ aqua ­ bis ­ (4-cyano ­ pyridine- κ N )bis ­ (thio ­ cyanato- κ N )iron(II) 4-cyano ­ pyridine disolvate

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ABSTRACT

The asymmetric unit of the title compound, [Fe(NCS)2(C6H4N2)2(H2O)2]·2C6H4N2, comprises one FeII cation occupying an inversion centre as well as one thio­cyanate anion, one water mol­ecule and two 4-cyano­pyridine mol­ecules in general positions. The iron cations are coordinated by two N-bonded thiocyanate anions, two (pyridine)N-bonded 4-cyano­pyridine ligands and two water mol­ecules into discrete complexes. The resulting coordination polyhedron can be described as a slightly distorted octa­hedron. The discrete complexes are connected through centrosymmetric pairs of (pyridine)C—H⋯N(cyano) hydrogen bonds into chains that are further linked into a three-dimensional network through inter­molecular O—H⋯N hydrogen bonds involving the 4-cyano­pyridine solvent mol­ecules.

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Part of the crystal structure of the title compound in a view along the b axis with emphasis on the connection of discrete complexes and solvent mol­ecules by inter­molecular hydrogen bonding (dashed lines).
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fig2: Part of the crystal structure of the title compound in a view along the b axis with emphasis on the connection of discrete complexes and solvent mol­ecules by inter­molecular hydrogen bonding (dashed lines).

Mentions: The discrete complexes are linked into chains parallel to [101] by centrosymmetric pairs of inter­molecular C—H⋯N hydrogen bonds between the cyano group of the coordinating 4-cyano­pyridine ligand and one of the pyridine H atoms (Fig. 2 ▸, Table 1 ▸). These chains are further linked by the 4-cyano­pyridine solvate mol­ecules through inter­molecular O—H⋯N hydrogen bonding. One water H atom is hydrogen-bonded to the N atom of the cyano group and the other H atom to the pyridine N atom of another 4-cyano­pyridine solvate mol­ecule. Since all water H atoms are involved in hydrogen bonding, each of the complexes is surrounded by four 4-cyano­pyridine ligands, of which two are hydrogen-bonded via the cyano group, whereas the other two are hydrogen-bonded via the pyridine N atom (Fig. 3 ▸, Table 1 ▸). This arrangement leads to a three-dimensional network structure. It is noted that there are additional short contacts between the thio­cyanate anions and the pyridine H atoms of the coordinating 4-cyano­pyridine ligand of a neighbouring complex, which is indicative of weak C—H⋯S hydrogen bonding (Table 1 ▸).


Crystal structure of di ­ aqua ­ bis ­ (4-cyano ­ pyridine- κ N )bis ­ (thio ­ cyanato- κ N )iron(II) 4-cyano ­ pyridine disolvate
Part of the crystal structure of the title compound in a view along the b axis with emphasis on the connection of discrete complexes and solvent mol­ecules by inter­molecular hydrogen bonding (dashed lines).
© Copyright Policy - open-access
Related In: Results  -  Collection

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Show All Figures
getmorefigures.php?uid=PMC5382599&req=5

fig2: Part of the crystal structure of the title compound in a view along the b axis with emphasis on the connection of discrete complexes and solvent mol­ecules by inter­molecular hydrogen bonding (dashed lines).
Mentions: The discrete complexes are linked into chains parallel to [101] by centrosymmetric pairs of inter­molecular C—H⋯N hydrogen bonds between the cyano group of the coordinating 4-cyano­pyridine ligand and one of the pyridine H atoms (Fig. 2 ▸, Table 1 ▸). These chains are further linked by the 4-cyano­pyridine solvate mol­ecules through inter­molecular O—H⋯N hydrogen bonding. One water H atom is hydrogen-bonded to the N atom of the cyano group and the other H atom to the pyridine N atom of another 4-cyano­pyridine solvate mol­ecule. Since all water H atoms are involved in hydrogen bonding, each of the complexes is surrounded by four 4-cyano­pyridine ligands, of which two are hydrogen-bonded via the cyano group, whereas the other two are hydrogen-bonded via the pyridine N atom (Fig. 3 ▸, Table 1 ▸). This arrangement leads to a three-dimensional network structure. It is noted that there are additional short contacts between the thio­cyanate anions and the pyridine H atoms of the coordinating 4-cyano­pyridine ligand of a neighbouring complex, which is indicative of weak C—H⋯S hydrogen bonding (Table 1 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The asymmetric unit of the title compound, [Fe(NCS)2(C6H4N2)2(H2O)2]·2C6H4N2, comprises one FeII cation occupying an inversion centre as well as one thio­cyanate anion, one water mol­ecule and two 4-cyano­pyridine mol­ecules in general positions. The iron cations are coordinated by two N-bonded thiocyanate anions, two (pyridine)N-bonded 4-cyano­pyridine ligands and two water mol­ecules into discrete complexes. The resulting coordination polyhedron can be described as a slightly distorted octa­hedron. The discrete complexes are connected through centrosymmetric pairs of (pyridine)C—H⋯N(cyano) hydrogen bonds into chains that are further linked into a three-dimensional network through inter­molecular O—H⋯N hydrogen bonds involving the 4-cyano­pyridine solvent mol­ecules.

No MeSH data available.


Related in: MedlinePlus