Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate

Fatima Setifi; Arto Valkonen; Zouaoui Setifi; Sami Nummelin; Rachid Touzani; Christopher Glidewell

doi:10.1107/S2056989016012160

Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate

Fatima Setifi, Arto Valkonen, Zouaoui Setifi, Sami Nummelin, Rachid Touzani, Christopher Glidewell

School of Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1246-1250
Number of pages	5
Journal	Acta Crystallographica Section E: Crystallographic Communications
Volume	72
Issue number	9
DOIs	https://doi.org/10.1107/S2056989016012160
Publication status	Published - 1 Sept 2016

Keywords

Crystal structure
Hydrothermal synthesis
Polynitrile anions
Molecular structure
Hydrogen bonding

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Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate (dataset)
Setifi, F. (Creator), Valkonen, A. (Creator), Setifi, Z. (Creator), Nummelin, S. (Creator), Touzani, R. (Creator) & Glidewell, C. (Creator), Cambridge Crystallographic Data Centre, 2016
https://dx.doi.org/10.5517/ccdc.csd.cc1m6y6z
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title = "Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate",

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.",

keywords = "Crystal structure, Hydrothermal synthesis, Polynitrile anions, Molecular structure, Hydrogen bonding",

author = "Fatima Setifi and Arto Valkonen and Zouaoui Setifi and Sami Nummelin and Rachid Touzani and Christopher Glidewell",

note = "The authors acknowledge the Algerian MESRS (Minist{\`e}re de l'Enseignement Sup{\'e}rieur et de la Recherche Scientifique), the DGRSDT (Direction G{\'e}n{\'e}rale de la Recherche Scientifique et du D{\'e}veloppement Technologique) and Universit{\'e} Ferhat Abbas S{\'e}tif 1 for financial support.",

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doi = "10.1107/S2056989016012160",

language = "English",

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pages = "1246--1250",

journal = "Acta Crystallographica Section E: Crystallographic Communications ",

issn = "2056-9890",

publisher = "International Union of Crystallography",

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T1 - Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate

AU - Setifi, Fatima

AU - Valkonen, Arto

AU - Setifi, Zouaoui

AU - Nummelin, Sami

AU - Touzani, Rachid

AU - Glidewell, Christopher

N1 - The authors acknowledge the Algerian MESRS (Ministère de l'Enseignement Supérieur et de la Recherche Scientifique), the DGRSDT (Direction Générale de la Recherche Scientifique et du Développement Technologique) and Université Ferhat Abbas Sétif 1 for financial support.

PY - 2016/9/1

Y1 - 2016/9/1

N2 - 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.

AB - 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.

KW - Crystal structure

KW - Hydrothermal synthesis

KW - Polynitrile anions

KW - Molecular structure

KW - Hydrogen bonding

U2 - 10.1107/S2056989016012160

DO - 10.1107/S2056989016012160

M3 - Article

SN - 2056-9890

VL - 72

SP - 1246

EP - 1250

JO - Acta Crystallographica Section E: Crystallographic Communications

JF - Acta Crystallographica Section E: Crystallographic Communications

IS - 9

ER -

Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate

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Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate (dataset)

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