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Crystal structure of bis-(propane-1,3-diaminium) hexa-fluorido-aluminate di-aqua-tetra-fluorido-aluminate tetra-hydrate.

Abdi I, Al-Sadhan K, Ben Ali A - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The asymmetric unit contains a quarter each of two crystallographically independent propane-1,3-di-ammonium dicat-ions, [AlF6](3-) and [AlF4(H2O)2](-) anions and four water mol-ecules.The cations, anions and three of the independent water mol-ecules are situated on special positions mm, while the fourth water mol-ecule is disordered about a mirror plane.In the crystal, inter-molecular N-H⋯F and O-H⋯F hydrogen bonds link the cations and anions into a three-dimensional framework with the voids filled by water mol-ecules, which generate O-H⋯O hydrogen bonds and further consolidate the packing.

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Affiliation: Université de Carthage, Faculté des Sciences de Bizerte, UR11ES30, 7021 Jarzouna, Tunisia.

ABSTRACT
The title compound, (C3H12N2)2[AlF6][AlF4(H2O)2]·4H2O, was obtained by a solvothermal method in ethanol as solvent and with aluminium hydroxide, HF and 1,3-di-amino-propane as educts. The asymmetric unit contains a quarter each of two crystallographically independent propane-1,3-di-ammonium dicat-ions, [AlF6](3-) and [AlF4(H2O)2](-) anions and four water mol-ecules. The cations, anions and three of the independent water mol-ecules are situated on special positions mm, while the fourth water mol-ecule is disordered about a mirror plane. In the crystal, inter-molecular N-H⋯F and O-H⋯F hydrogen bonds link the cations and anions into a three-dimensional framework with the voids filled by water mol-ecules, which generate O-H⋯O hydrogen bonds and further consolidate the packing.

No MeSH data available.


A portion of the crystal structure of the title compound showing the atom labelling and 50% probability displacement ellipsoids. Dashed lines denote hydrogen bonds. [Symmetry codes: (i)  − x,  − y, −1 − z; (ii) 1 − x, y, z; (iii) x, y, −z; (v)  − x,  − y, 1 + z; (vi) −x, y, z; (vii) x, −y, −1 − z; (viii) x, y, 1 + z.]
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fig1: A portion of the crystal structure of the title compound showing the atom labelling and 50% probability displacement ellipsoids. Dashed lines denote hydrogen bonds. [Symmetry codes: (i)  − x,  − y, −1 − z; (ii) 1 − x, y, z; (iii) x, y, −z; (v)  − x,  − y, 1 + z; (vi) −x, y, z; (vii) x, −y, −1 − z; (viii) x, y, 1 + z.]

Mentions: The asymmetric unit of the title compound contains aluminum atoms located in two crystallographically independent sites with different environments, [Al2F6] and [Al1F4(H2O)2], and two independent 1,3-propane di­amine (dap) dications (Fig. 1 ▶). The Al—F distances in the two octa­hedra range from 1.768 (2) to 1.809 (3) Å while the Al1—OW1 distance is longer [1.944 (4) Å]. The [AlF6] octa­hedron is regular whereas [AlF4(H2O)2] exhibits a pronounced distortion due to the strong influence of the crystal field created by the heteroligands (F−/H2O). The value of the calculated valences (3.08 for Al1 and 3.01 for Al2) of the individual Al3+ cations (Brese & O’Keeffe, 1991 ▶) is in good agreement with the theoretical value, whereas those for the F− anions are equal to 0.5. These anions complete their valence by establishing strong hydrogen bonds.


Crystal structure of bis-(propane-1,3-diaminium) hexa-fluorido-aluminate di-aqua-tetra-fluorido-aluminate tetra-hydrate.

Abdi I, Al-Sadhan K, Ben Ali A - Acta Crystallogr Sect E Struct Rep Online (2014)

A portion of the crystal structure of the title compound showing the atom labelling and 50% probability displacement ellipsoids. Dashed lines denote hydrogen bonds. [Symmetry codes: (i)  − x,  − y, −1 − z; (ii) 1 − x, y, z; (iii) x, y, −z; (v)  − x,  − y, 1 + z; (vi) −x, y, z; (vii) x, −y, −1 − z; (viii) x, y, 1 + z.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257444&req=5

fig1: A portion of the crystal structure of the title compound showing the atom labelling and 50% probability displacement ellipsoids. Dashed lines denote hydrogen bonds. [Symmetry codes: (i)  − x,  − y, −1 − z; (ii) 1 − x, y, z; (iii) x, y, −z; (v)  − x,  − y, 1 + z; (vi) −x, y, z; (vii) x, −y, −1 − z; (viii) x, y, 1 + z.]
Mentions: The asymmetric unit of the title compound contains aluminum atoms located in two crystallographically independent sites with different environments, [Al2F6] and [Al1F4(H2O)2], and two independent 1,3-propane di­amine (dap) dications (Fig. 1 ▶). The Al—F distances in the two octa­hedra range from 1.768 (2) to 1.809 (3) Å while the Al1—OW1 distance is longer [1.944 (4) Å]. The [AlF6] octa­hedron is regular whereas [AlF4(H2O)2] exhibits a pronounced distortion due to the strong influence of the crystal field created by the heteroligands (F−/H2O). The value of the calculated valences (3.08 for Al1 and 3.01 for Al2) of the individual Al3+ cations (Brese & O’Keeffe, 1991 ▶) is in good agreement with the theoretical value, whereas those for the F− anions are equal to 0.5. These anions complete their valence by establishing strong hydrogen bonds.

Bottom Line: The asymmetric unit contains a quarter each of two crystallographically independent propane-1,3-di-ammonium dicat-ions, [AlF6](3-) and [AlF4(H2O)2](-) anions and four water mol-ecules.The cations, anions and three of the independent water mol-ecules are situated on special positions mm, while the fourth water mol-ecule is disordered about a mirror plane.In the crystal, inter-molecular N-H⋯F and O-H⋯F hydrogen bonds link the cations and anions into a three-dimensional framework with the voids filled by water mol-ecules, which generate O-H⋯O hydrogen bonds and further consolidate the packing.

View Article: PubMed Central - HTML - PubMed

Affiliation: Université de Carthage, Faculté des Sciences de Bizerte, UR11ES30, 7021 Jarzouna, Tunisia.

ABSTRACT
The title compound, (C3H12N2)2[AlF6][AlF4(H2O)2]·4H2O, was obtained by a solvothermal method in ethanol as solvent and with aluminium hydroxide, HF and 1,3-di-amino-propane as educts. The asymmetric unit contains a quarter each of two crystallographically independent propane-1,3-di-ammonium dicat-ions, [AlF6](3-) and [AlF4(H2O)2](-) anions and four water mol-ecules. The cations, anions and three of the independent water mol-ecules are situated on special positions mm, while the fourth water mol-ecule is disordered about a mirror plane. In the crystal, inter-molecular N-H⋯F and O-H⋯F hydrogen bonds link the cations and anions into a three-dimensional framework with the voids filled by water mol-ecules, which generate O-H⋯O hydrogen bonds and further consolidate the packing.

No MeSH data available.