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Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(μ-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

Travis JR, Zeller M, Zaleski CM - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: Overall the metallacrown is domed towards the side of the Na(I) ion.Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion.The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Shippensburg University, 1871 Old Main Dr., Shippensburg, PA 17257, USA.

ABSTRACT
The synthesis and crystal structure for the title compound, [YNaMn4(C7H4NO3)4(C5H9O2)4(H2O)3.76(C3H7NO)0.24]·8.04C3H7NO·0.62H2O or [Y(III)Na(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24·8.04DMF·0.62H2O, where OTMA is tri-methyl-acetate, MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported. The macrocyclic metallacrown consists of an -[Mn(III)-N-O]4- ring repeat unit, and the metallacrown captures one Y(III) ion and one Na(I) ion in the central cavity on opposite faces of the metallacrown. Overall the metallacrown is domed towards the side of the Na(I) ion. Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion. The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

No MeSH data available.


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Inter­molecular C—H⋯O inter­actions between adjacent water and DMF mol­ecules. For clarity the inter­actions have been divided into two sections (a) and (b), only the H atoms (white) involved in the inter­actions have been included, and only the atoms involved in the inter­actions have been labelled. See Fig. 1 ▸ for display details. [Symmetry codes: (iv) −x + 1, −y + 1, −z; (v) −x + 1, −y + 1, −z + 1.]
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fig6: Inter­molecular C—H⋯O inter­actions between adjacent water and DMF mol­ecules. For clarity the inter­actions have been divided into two sections (a) and (b), only the H atoms (white) involved in the inter­actions have been included, and only the atoms involved in the inter­actions have been labelled. See Fig. 1 ▸ for display details. [Symmetry codes: (iv) −x + 1, −y + 1, −z; (v) −x + 1, −y + 1, −z + 1.]

Mentions: No strong directional inter­molecular inter­actions are observed between the YIIINa(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24 mol­ecules, but inter­molecular C—H⋯O inter­actions exist between adjacent metallacrowns (Table 1 ▸). The inter­actions exist between the carboxyl­ate oxygen atoms (O14 and O20) of the tri­methyl­acetate anions and the benzene carbon atoms (C18 and C25) of the shi3− ligands on adjacent metallacrowns (Fig. 3 ▸). In addition, the water mol­ecules (O21, O22, O23, and O24C) coordinating to the NaI ion are hydrogen bonded to several lattice water and DMF mol­ecules (Fig. 4 ▸), and the lattice DMF mol­ecules inter­act with the MC mol­ecule through C—H⋯O inter­actions (Fig. 5 ▸). The C—H⋯O inter­actions occur between either a phenolate oxygen atoms (O3 and O12) of shi3− ligands, a carboxyl­ate oxygen atom (O8) of a shi3− ligand, or a coordinating water oxygen atom (O21) and carbonyl carbon atoms (C55, C61, and C64B) or a methyl carbon atom (C71B) of lattice DMF mol­ecules (Fig. 5 ▸). Lastly, several C—H⋯O inter­actions exist between adjacent solvent mol­ecules (Fig. 6 ▸). The carbonyl (C49) or methyl (C51, C53, C56, C59, C63B, C72B, C74, and C75) carbon atoms of DMF mol­ecules inter­act with either an oxygen atom (O34) of a lattice water mol­ecule or carbonyl oxygen atoms (O27, O29, O31, O32, and O32B) of lattice DMF mol­ecules. The hydrogen bonding and weak C—H⋯O inter­actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol­ecules.


Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(μ-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

Travis JR, Zeller M, Zaleski CM - Acta Crystallogr E Crystallogr Commun (2015)

Inter­molecular C—H⋯O inter­actions between adjacent water and DMF mol­ecules. For clarity the inter­actions have been divided into two sections (a) and (b), only the H atoms (white) involved in the inter­actions have been included, and only the atoms involved in the inter­actions have been labelled. See Fig. 1 ▸ for display details. [Symmetry codes: (iv) −x + 1, −y + 1, −z; (v) −x + 1, −y + 1, −z + 1.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
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fig6: Inter­molecular C—H⋯O inter­actions between adjacent water and DMF mol­ecules. For clarity the inter­actions have been divided into two sections (a) and (b), only the H atoms (white) involved in the inter­actions have been included, and only the atoms involved in the inter­actions have been labelled. See Fig. 1 ▸ for display details. [Symmetry codes: (iv) −x + 1, −y + 1, −z; (v) −x + 1, −y + 1, −z + 1.]
Mentions: No strong directional inter­molecular inter­actions are observed between the YIIINa(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24 mol­ecules, but inter­molecular C—H⋯O inter­actions exist between adjacent metallacrowns (Table 1 ▸). The inter­actions exist between the carboxyl­ate oxygen atoms (O14 and O20) of the tri­methyl­acetate anions and the benzene carbon atoms (C18 and C25) of the shi3− ligands on adjacent metallacrowns (Fig. 3 ▸). In addition, the water mol­ecules (O21, O22, O23, and O24C) coordinating to the NaI ion are hydrogen bonded to several lattice water and DMF mol­ecules (Fig. 4 ▸), and the lattice DMF mol­ecules inter­act with the MC mol­ecule through C—H⋯O inter­actions (Fig. 5 ▸). The C—H⋯O inter­actions occur between either a phenolate oxygen atoms (O3 and O12) of shi3− ligands, a carboxyl­ate oxygen atom (O8) of a shi3− ligand, or a coordinating water oxygen atom (O21) and carbonyl carbon atoms (C55, C61, and C64B) or a methyl carbon atom (C71B) of lattice DMF mol­ecules (Fig. 5 ▸). Lastly, several C—H⋯O inter­actions exist between adjacent solvent mol­ecules (Fig. 6 ▸). The carbonyl (C49) or methyl (C51, C53, C56, C59, C63B, C72B, C74, and C75) carbon atoms of DMF mol­ecules inter­act with either an oxygen atom (O34) of a lattice water mol­ecule or carbonyl oxygen atoms (O27, O29, O31, O32, and O32B) of lattice DMF mol­ecules. The hydrogen bonding and weak C—H⋯O inter­actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol­ecules.

Bottom Line: Overall the metallacrown is domed towards the side of the Na(I) ion.Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion.The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Shippensburg University, 1871 Old Main Dr., Shippensburg, PA 17257, USA.

ABSTRACT
The synthesis and crystal structure for the title compound, [YNaMn4(C7H4NO3)4(C5H9O2)4(H2O)3.76(C3H7NO)0.24]·8.04C3H7NO·0.62H2O or [Y(III)Na(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24·8.04DMF·0.62H2O, where OTMA is tri-methyl-acetate, MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported. The macrocyclic metallacrown consists of an -[Mn(III)-N-O]4- ring repeat unit, and the metallacrown captures one Y(III) ion and one Na(I) ion in the central cavity on opposite faces of the metallacrown. Overall the metallacrown is domed towards the side of the Na(I) ion. Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion. The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

No MeSH data available.


Related in: MedlinePlus