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Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate

The title compound, [CaCo(2)(C(22)H(30)N(4)O(6))(2)](ClO(4))(2)·1.36H(2)O or {Ca[Co(H(–2) L1)](2)}·2ClO(4)·1.36H(2)O {where L1 is 4,10-bis­[(3-hy­droxy-4-pyron-2-yl)meth­yl]-1,7-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[...

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Autores principales: Rossi, Patrizia, Macedi, Eleonora, Paoli, Paola, Giorgi, Luca, Formica, Mauro, Fusi, Vieri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730261/
https://www.ncbi.nlm.nih.gov/pubmed/29250424
http://dx.doi.org/10.1107/S2056989017016693
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author Rossi, Patrizia
Macedi, Eleonora
Paoli, Paola
Giorgi, Luca
Formica, Mauro
Fusi, Vieri
author_facet Rossi, Patrizia
Macedi, Eleonora
Paoli, Paola
Giorgi, Luca
Formica, Mauro
Fusi, Vieri
author_sort Rossi, Patrizia
collection PubMed
description The title compound, [CaCo(2)(C(22)H(30)N(4)O(6))(2)](ClO(4))(2)·1.36H(2)O or {Ca[Co(H(–2) L1)](2)}·2ClO(4)·1.36H(2)O {where L1 is 4,10-bis­[(3-hy­droxy-4-pyron-2-yl)meth­yl]-1,7-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H(–2) L1)](2)}(2+) trinuclear complex, half of a perchlorate ion and 0.34-water mol­ecules. In the neutral [Co(H(–2) L1)] moiety, the cobalt ion is hexa­coordinated in a trigonal–prismatic fashion by the surrounding N(4)O(2) donor set. A Ca(2+) cation holds together two neutral [Co(H(–2) L1)] moieties and is octa­coordinated in a distorted trigonal–dodeca­hedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H(–2) L1)] units. The coordination of the Co(II) 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 Co(II)–Ca(II)–Co(II) complexes are connected in three dimensions via weak C—H⋯O hydrogen bonds, which are also responsible for the inter­actions with the perchlorate anions and the lattice water mol­ecules. 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)].
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spelling pubmed-57302612017-12-15 Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate Rossi, Patrizia Macedi, Eleonora Paoli, Paola Giorgi, Luca Formica, Mauro Fusi, Vieri Acta Crystallogr E Crystallogr Commun Research Communications The title compound, [CaCo(2)(C(22)H(30)N(4)O(6))(2)](ClO(4))(2)·1.36H(2)O or {Ca[Co(H(–2) L1)](2)}·2ClO(4)·1.36H(2)O {where L1 is 4,10-bis­[(3-hy­droxy-4-pyron-2-yl)meth­yl]-1,7-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H(–2) L1)](2)}(2+) trinuclear complex, half of a perchlorate ion and 0.34-water mol­ecules. In the neutral [Co(H(–2) L1)] moiety, the cobalt ion is hexa­coordinated in a trigonal–prismatic fashion by the surrounding N(4)O(2) donor set. A Ca(2+) cation holds together two neutral [Co(H(–2) L1)] moieties and is octa­coordinated in a distorted trigonal–dodeca­hedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H(–2) L1)] units. The coordination of the Co(II) 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 Co(II)–Ca(II)–Co(II) complexes are connected in three dimensions via weak C—H⋯O hydrogen bonds, which are also responsible for the inter­actions with the perchlorate anions and the lattice water mol­ecules. 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)]. International Union of Crystallography 2017-11-28 /pmc/articles/PMC5730261/ /pubmed/29250424 http://dx.doi.org/10.1107/S2056989017016693 Text en © Rossi et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Rossi, Patrizia
Macedi, Eleonora
Paoli, Paola
Giorgi, Luca
Formica, Mauro
Fusi, Vieri
Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title_full Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title_fullStr Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title_full_unstemmed Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title_short Crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
title_sort crystal structure of bis­{μ(2)-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4h-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730261/
https://www.ncbi.nlm.nih.gov/pubmed/29250424
http://dx.doi.org/10.1107/S2056989017016693
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