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Crystal structure of di-μ-chloro-acetato-hexa-kis-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-manganese(III)disodium dimethyl-formamide disolvate.

Daly CI, Zeller M, Zaleski CM - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The synthesis, crystal structure, and FT-IR data for the title compound, [Na2Mn4(C2H2ClO2)2(C7H4NO3)4(C3H7NO)6]·2C3H7NO or Na2(O2CCH2Cl)2[12-MCMn(III) N(shi)-4](DMF)6·2DMF, where MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported.Weak C-H⋯O inter-actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol-ecules.The solvent molecule is also disordered over two sets of sites, with an occupancy ratio of 0.615 (5):0.385 (5).

View Article: PubMed Central - HTML - PubMed

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

ABSTRACT
The synthesis, crystal structure, and FT-IR data for the title compound, [Na2Mn4(C2H2ClO2)2(C7H4NO3)4(C3H7NO)6]·2C3H7NO or Na2(O2CCH2Cl)2[12-MCMn(III) N(shi)-4](DMF)6·2DMF, where 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 two Na(+) ions in the central cavity above and below the plane of the metallacrown. Each Na(+) ion is seven-coordinate and is bridged to two ring Mn(III) ions, through either a coordinating DMF mol-ecule or a chloro-acetate anion. The ring Mn(III) ions have either a tetra-gonally distorted octa-hedral geometry or a distorted square-pyramidal geometry. Weak C-H⋯O inter-actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol-ecules. The complete molecule has inversion symmetry and is disordered over two sets of sites with an occupancy ratio of 0.8783 (7):0.1217 (7). The solvent molecule is also disordered over two sets of sites, with an occupancy ratio of 0.615 (5):0.385 (5).

No MeSH data available.


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Intra- and inter­molecular hydrogen bonding within the metallacrown itself and between the MC and the lattice DMF mol­ecule. For clarity, only the H atoms (white) involved in the hydrogen bonding have been included and only the atoms involved in the hydrogen bonding have been labelled. See Fig. 1 ▶ for display details. [Symmetry code: (ii) −x + 1, −y, −z + 1.]
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fig3: Intra- and inter­molecular hydrogen bonding within the metallacrown itself and between the MC and the lattice DMF mol­ecule. For clarity, only the H atoms (white) involved in the hydrogen bonding have been included and only the atoms involved in the hydrogen bonding have been labelled. See Fig. 1 ▶ for display details. [Symmetry code: (ii) −x + 1, −y, −z + 1.]

Mentions: No strong directional inter­molecular inter­actions are observed between the Na2(O2CCH2Cl)2[12-MCMnIIIN(shi)-4](DMF)6 mol­ecules, but a number of weak intra­molecular and inter­molecular C—H⋯O inter­actions exist (Table 1 ▶). The intra­molecular inter­actions exist between an oxygen atom of the bridging chloro­acetate anion and a methyl carbon atom of a coordinating DMF mol­ecule and a carbonyl carbon atom of another coordinating DMF mol­ecule, and between the carbonyl oxygen atom of a shi3− ligand and the methyl carbon atom of a coordinating DMF mol­ecule (Fig. 3 ▶). The inter­molecular inter­actions exist between the carbonyl oxygen atom of a lattice DMF mol­ecule and the methyl carbon atoms of two different coordinating DMF mol­ecules, between an oxygen atom of a chloro­acetate and a carbonyl carbon atom of a lattice DMF mol­ecule, between a carbonyl oxygen atom of a coordinating DMF mol­ecule and a methyl carbon atom of a coordinating DMF mol­ecule of an adjacent MC, and between a carbonyl oxygen atom of a shi3− ligand and the methyl carbon atom of a coordinating DMF mol­ecule of a neighboring MC (Figs. 3 ▶ and 4 ▶). These weak C—H⋯O inter­actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol­ecules.


Crystal structure of di-μ-chloro-acetato-hexa-kis-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-manganese(III)disodium dimethyl-formamide disolvate.

Daly CI, Zeller M, Zaleski CM - Acta Crystallogr Sect E Struct Rep Online (2014)

Intra- and inter­molecular hydrogen bonding within the metallacrown itself and between the MC and the lattice DMF mol­ecule. For clarity, only the H atoms (white) involved in the hydrogen bonding have been included and only the atoms involved in the hydrogen bonding have been labelled. See Fig. 1 ▶ for display details. [Symmetry code: (ii) −x + 1, −y, −z + 1.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257439&req=5

fig3: Intra- and inter­molecular hydrogen bonding within the metallacrown itself and between the MC and the lattice DMF mol­ecule. For clarity, only the H atoms (white) involved in the hydrogen bonding have been included and only the atoms involved in the hydrogen bonding have been labelled. See Fig. 1 ▶ for display details. [Symmetry code: (ii) −x + 1, −y, −z + 1.]
Mentions: No strong directional inter­molecular inter­actions are observed between the Na2(O2CCH2Cl)2[12-MCMnIIIN(shi)-4](DMF)6 mol­ecules, but a number of weak intra­molecular and inter­molecular C—H⋯O inter­actions exist (Table 1 ▶). The intra­molecular inter­actions exist between an oxygen atom of the bridging chloro­acetate anion and a methyl carbon atom of a coordinating DMF mol­ecule and a carbonyl carbon atom of another coordinating DMF mol­ecule, and between the carbonyl oxygen atom of a shi3− ligand and the methyl carbon atom of a coordinating DMF mol­ecule (Fig. 3 ▶). The inter­molecular inter­actions exist between the carbonyl oxygen atom of a lattice DMF mol­ecule and the methyl carbon atoms of two different coordinating DMF mol­ecules, between an oxygen atom of a chloro­acetate and a carbonyl carbon atom of a lattice DMF mol­ecule, between a carbonyl oxygen atom of a coordinating DMF mol­ecule and a methyl carbon atom of a coordinating DMF mol­ecule of an adjacent MC, and between a carbonyl oxygen atom of a shi3− ligand and the methyl carbon atom of a coordinating DMF mol­ecule of a neighboring MC (Figs. 3 ▶ and 4 ▶). These weak C—H⋯O inter­actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol­ecules.

Bottom Line: The synthesis, crystal structure, and FT-IR data for the title compound, [Na2Mn4(C2H2ClO2)2(C7H4NO3)4(C3H7NO)6]·2C3H7NO or Na2(O2CCH2Cl)2[12-MCMn(III) N(shi)-4](DMF)6·2DMF, where MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported.Weak C-H⋯O inter-actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol-ecules.The solvent molecule is also disordered over two sets of sites, with an occupancy ratio of 0.615 (5):0.385 (5).

View Article: PubMed Central - HTML - PubMed

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

ABSTRACT
The synthesis, crystal structure, and FT-IR data for the title compound, [Na2Mn4(C2H2ClO2)2(C7H4NO3)4(C3H7NO)6]·2C3H7NO or Na2(O2CCH2Cl)2[12-MCMn(III) N(shi)-4](DMF)6·2DMF, where 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 two Na(+) ions in the central cavity above and below the plane of the metallacrown. Each Na(+) ion is seven-coordinate and is bridged to two ring Mn(III) ions, through either a coordinating DMF mol-ecule or a chloro-acetate anion. The ring Mn(III) ions have either a tetra-gonally distorted octa-hedral geometry or a distorted square-pyramidal geometry. Weak C-H⋯O inter-actions, in addition to pure van der Waals forces, contribute to the overall packing of the mol-ecules. The complete molecule has inversion symmetry and is disordered over two sets of sites with an occupancy ratio of 0.8783 (7):0.1217 (7). The solvent molecule is also disordered over two sets of sites, with an occupancy ratio of 0.615 (5):0.385 (5).

No MeSH data available.


Related in: MedlinePlus