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Crystal structures of Ca(ClO4)2·4H2O and Ca(ClO4)2·6H2O.

Hennings E, Schmidt H, Voigt W - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra.The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra.O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures.

View Article: PubMed Central - HTML - PubMed

Affiliation: TU Bergakademie Freiberg, Institute of Inorganic Chemistry, Leipziger Strasse 29, D-09596 Freiberg, Germany.

ABSTRACT
The title compounds, calcium perchlorate tetra-hydrate and calcium perchlorate hexa-hydrate, were crystallized at low temperatures according to the solid-liquid phase diagram. The structure of the tetra-hydrate consists of one Ca(2+) cation eightfold coordinated in a square-anti-prismatic fashion by four water mol-ecules and four O atoms of four perchlorate tetra-hedra, forming chains parallel to [01-1] by sharing corners of the ClO4 tetra-hedra. The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra. The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures. Ca(ClO4)2·6H2O was refined as a two-component inversion twin, with an approximate twin component ratio of 1:1 in each of the two structures.

No MeSH data available.


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(a) The principle building block in the structure of Ca(ClO4)2·4H2O and (b) the square anti-prismatic coordination of Ca2+. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) 1 − x, −y, 1 − z; (ii) 1 − x, 1 − y, 2 − z.]
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fig1: (a) The principle building block in the structure of Ca(ClO4)2·4H2O and (b) the square anti-prismatic coordination of Ca2+. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) 1 − x, −y, 1 − z; (ii) 1 − x, 1 − y, 2 − z.]

Mentions: The Ca2+ cation in Ca(ClO4)·4H2O is coordinated by four water mol­ecules (O1, O2, O7, O8) and four O atoms from two pairs of symmetry-related perchlorate tetra­hedra as shown in Fig. 1 ▶a. The resulting coordination polyhedron is a distorted square anti-prism (Fig. 1 ▶b). The Ca—O bond lengths involving the water mol­ecules range from 2.3284 (17) to 2.4153 (16) Å and are considerably shorter than the Ca—O bond lengths involving the perchlorate O atoms [2.5417 (16) to 2.5695 (17) Å].


Crystal structures of Ca(ClO4)2·4H2O and Ca(ClO4)2·6H2O.

Hennings E, Schmidt H, Voigt W - Acta Crystallogr Sect E Struct Rep Online (2014)

(a) The principle building block in the structure of Ca(ClO4)2·4H2O and (b) the square anti-prismatic coordination of Ca2+. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) 1 − x, −y, 1 − z; (ii) 1 − x, 1 − y, 2 − z.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257416&req=5

fig1: (a) The principle building block in the structure of Ca(ClO4)2·4H2O and (b) the square anti-prismatic coordination of Ca2+. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) 1 − x, −y, 1 − z; (ii) 1 − x, 1 − y, 2 − z.]
Mentions: The Ca2+ cation in Ca(ClO4)·4H2O is coordinated by four water mol­ecules (O1, O2, O7, O8) and four O atoms from two pairs of symmetry-related perchlorate tetra­hedra as shown in Fig. 1 ▶a. The resulting coordination polyhedron is a distorted square anti-prism (Fig. 1 ▶b). The Ca—O bond lengths involving the water mol­ecules range from 2.3284 (17) to 2.4153 (16) Å and are considerably shorter than the Ca—O bond lengths involving the perchlorate O atoms [2.5417 (16) to 2.5695 (17) Å].

Bottom Line: The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra.The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra.O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures.

View Article: PubMed Central - HTML - PubMed

Affiliation: TU Bergakademie Freiberg, Institute of Inorganic Chemistry, Leipziger Strasse 29, D-09596 Freiberg, Germany.

ABSTRACT
The title compounds, calcium perchlorate tetra-hydrate and calcium perchlorate hexa-hydrate, were crystallized at low temperatures according to the solid-liquid phase diagram. The structure of the tetra-hydrate consists of one Ca(2+) cation eightfold coordinated in a square-anti-prismatic fashion by four water mol-ecules and four O atoms of four perchlorate tetra-hedra, forming chains parallel to [01-1] by sharing corners of the ClO4 tetra-hedra. The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra. The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures. Ca(ClO4)2·6H2O was refined as a two-component inversion twin, with an approximate twin component ratio of 1:1 in each of the two structures.

No MeSH data available.


Related in: MedlinePlus