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Crystal structure of bis-{?2-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(meth-yl-ene)]bis-(4-oxo-4H-pyran-3-olato)}dicobalt-calcium bis-(perchlorate) 1.36-hydrate.

ABSTRACT: The title compound, [CaCo2(C22H30N4O6)2](ClO4)2·1.36H2O or {Ca[Co(H-2L1)]2}·2ClO4·1.36H2O {where L1 is 4,10-bis-[(3-hy-droxy-4-pyron-2-yl)meth-yl]-1,7-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H-2L1)]2}2+ trinuclear complex, half of a perchlorate ion and 0.34-water mol-ecules. In the neutral [Co(H-2L1)] moiety, the cobalt ion is hexa-coordinated in a trigonal-prismatic fashion by the surrounding N4O2 donor set. A Ca2+ cation holds together two neutral [Co(H-2L1)] moieties and is octa-coordinated in a distorted trigonal-dodeca-hedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H-2L1)] units. The coordination of the CoII cation preorganizes L1 and an electron-rich area forms, which is able to host hard metal ions. The comparison between the present structure and the previously published ones suggests a high versatility of this ligand; indeed, hard metal ions with different nature and dimensions lead to complexes having different stoichiometry (mono- and dinuclear monomers and trinuclear dimers) or even a polymeric structure. The heterotrinuclear CoII-CaII-CoII complexes are connected in three dimensions via weak C-H?O hydrogen bonds, which are also responsible for the inter-actions with the perchlorate anions and the lattice water mol-ecules. The perchlorate anion is disordered about a twofold rotation axis and was refined giving the two positions a fixed occupancy factor of 0.5. The crystal studied was refined as a two-component inversion twin [BASF parameter = 0.14?(4)].

SUBMITTER: Rossi P 

PROVIDER: S-EPMC5730261 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of bis-{μ<sub>2</sub>-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(meth-yl-ene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}dicobalt-calcium bis-(perchlorate) 1.36-hydrate.

Rossi Patrizia P   Macedi Eleonora E   Paoli Paola P   Giorgi Luca L   Formica Mauro M   Fusi Vieri V  

Acta crystallographica. Section E, Crystallographic communications 20171128 Pt 12

The title compound, [CaCo<sub>2</sub>(C<sub>22</sub>H<sub>30</sub>N<sub>4</sub>O<sub>6</sub>)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>·1.36H<sub>2</sub>O or {Ca[Co(H<sub>-2</sub><b>L1</b>)]<sub>2</sub>}·2ClO<sub>4</sub>·1.36H<sub>2</sub>O {where <b>L1</b> is 4,10-bis-[(3-hy-droxy-4-pyron-2-yl)meth-yl]-1,7-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H<sub>-2</sub><b>L1</b>)]<sub>2</sub>}<sup>2+</sup> trinuclear comp  ...[more]

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