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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.

ABSTRACT: The title hydrated salt, C₃₀H₂₆N₆²⁺·2C₉H₅N₄O^-·3H₂O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. 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 mol-ecules 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.

SUBMITTER: Setifi F

PROVIDER: S-EPMC5120698 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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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.

Setifi Fatima F Valkonen Arto A Setifi Zouaoui Z Nummelin Sami S Touzani Rachid R Glidewell Christopher C

Acta crystallographica. Section E, Crystallographic communications 20160805 Pt 9

The title hydrated salt, C30H26N62+·2C9H5N4O-·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. 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 link ...[more]

PMID: 27920908

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Project description:Structures are reported for six closely related salts of tris-(bipyrid-yl)iron(II) cations, namely tris-(2,2'-bi-pyridine)-iron(II) bis-(1,1,3,3-tetra-cyano-2-meth-oxy-propenide) 0.776-hydrate, [Fe(C10H8N2)3](C8H3N4O)2.0.776H2O, (I), tris-(2,2'-bi-pyridine)-iron(II) 1,1,3,3-tetra-cyano-2-(propyl-sulfan-yl)propenide perchlor-ate, [Fe(C10H8N2)3](C10H7N4S)(ClO4), (II), tris-(5,5'-dimethyl-2,2'-bi-pyridine)-iron(II) 1,1,3,3-tetra-cyano-2-meth-oxy-propenide tetra-fluorido-borate ethanol 0.926-solvate, [Fe(C12H12N2)3](C8H3N4O)(BF4).0.926C2H2O, (III), tris-(5,5'-dimethyl-2,2'-bi-pyridine)-iron(II) 1,1,3,3-tetra-cyano-2-eth-oxy-propenide tetra-fluorido-borate, [Fe(C12H12N2)3](C9H5N4O)(BF4), (IV), tris-(5,5'-dimethyl-2,2'-bi-pyridine)-iron(II) 1,1,3,3-tetra-cyano-2-(ethyl-sufanyl)propenide tetra-fluorido-borate, [Fe(C12H12N2)3](C9H5N4S)(BF4), (V), and tris-(5,5'-dimethyl-2,2'-bi-pyri-dine)-iron(II) 1,1,3,3-tetra-cyano-2-prop-oxypropenide tetra-fluorido-borate, [Fe(C12H12N2)3](C10H7N4O)(BF4), (VI). In compound (I), one of the anions is disordered over two sets of atomic sites with equal occupancies while, in the second anion, just one of the C(CN)2 units is disordered, again over two sets of atomic sites with equal occupancies: the anionic components are linked by multiple C-H⋯N hydrogen bonds to form a three-dimensional framework. In compound (II), the polynitrile anion is disordered over two sets of atomic sites with occupancies in the approximate ratio 3:1, while the perchlorate anion is disordered over three sets of atomic sites: there are C-N⋯π inter-actions between the cations and the polynitrile anion. The polynitrile anion in compound (III) is fully ordered, but the tetra-fluorido-borate anion is disordered over two sets of atomic sites with occupancies 0.671 (4) and 0.329 (4): the cations and the tetra-fluorido-borate anions are linked by C-H⋯F inter-actions to form an inter-rupted chain. Compounds (IV) and (V) are isostructural and all of the ionic components are fully ordered in both of them: the cations and tetra-fluorido-borate anions are linked into C 2 2(12) chains. The polynitrile anion in compound (VI) is disordered over two sets of atomic sites with approximately equal occupancies, and here the chains formed by the cations and the tetra-fluorido-borate anions are of the C 2 2(13) type.

Dataset Information

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

Publications

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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