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Crystal structure of tetra ­ aqua ­ bis ­ (pyrimidin-1-ium-4,6-diolato- κ O 4 )manganese(II)

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ABSTRACT

The MnII ion in the structure of the mononuclear title compound, [Mn(C4H3N2O2)2(H2O)4], is situated on an inversion center and is coordinated by two O atoms from two deprotonated 4,6-di­hydroxy­pyrimidine ligands and by four O atoms from water mol­ecules giving rise to a slightly distorted octa­hedral coordination sphere. The complex includes an intra­molecular hydrogen bond between an aqua ligand and the non-protonated N ring atom. The extended structure is stabilized by inter­molecular hydrogen bonds between aqua ligands, by hydrogen bonds between N and O atoms of the ligands of adjacent mol­ecules, and by hydrogen bonds between aqua ligands and the non-coordinating O atom of an adjacent mol­ecule.

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Diagram showing the complex and atom labeling, as well as the formation of {C(4)[(8)]} chains in the a-axis direction linked by hydrogen bonds. Atomic displacement parameters are drawn at the 50% probability level. Hydrogen bonds are shown as dashed lines.
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fig1: Diagram showing the complex and atom labeling, as well as the formation of {C(4)[(8)]} chains in the a-axis direction linked by hydrogen bonds. Atomic displacement parameters are drawn at the 50% probability level. Hydrogen bonds are shown as dashed lines.

Mentions: Crystallographic analysis reveals that the title compound consists of a centrosymmetric mononuclear [Mn(C4H3N2O2)2(H2O)4] complex in which the MnII ion is in an O6 environment that is close to octa­hedral. Two deprotonated 4,6-di­hydroxy­pyrimidine ligands coordinate through the phenolate oxygen atom (O1) at axial positions, while four water mol­ecules occupy the equatorial sites (Fig. 1 ▸). The bond lengths in the pyrimidine ligand are very similar to those found for the Co and Ni complexes in which, however, ligation to the metal is through a nitro­gen atom. For all three complexes, the structures indicate a zwitterionic form of the ligand resulting from transfer of a proton from the hydroxyl group to a ring nitro­gen atom. Others have reported variability in the H-tautomeric forms of 4,6-di­hydroxy­pyrimidine associated with low disproportionation energies (Katrusiak & Katrusiak, 2003 ▸). The structure of the complex includes an intra­molecular hydrogen bond between an aqua ligand (O2W) and the non-protonated N3 ring atom (N2) (Table 1 ▸).


Crystal structure of tetra ­ aqua ­ bis ­ (pyrimidin-1-ium-4,6-diolato- κ O 4 )manganese(II)
Diagram showing the complex and atom labeling, as well as the formation of {C(4)[(8)]} chains in the a-axis direction linked by hydrogen bonds. Atomic displacement parameters are drawn at the 50% probability level. Hydrogen bonds are shown as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382635&req=5

fig1: Diagram showing the complex and atom labeling, as well as the formation of {C(4)[(8)]} chains in the a-axis direction linked by hydrogen bonds. Atomic displacement parameters are drawn at the 50% probability level. Hydrogen bonds are shown as dashed lines.
Mentions: Crystallographic analysis reveals that the title compound consists of a centrosymmetric mononuclear [Mn(C4H3N2O2)2(H2O)4] complex in which the MnII ion is in an O6 environment that is close to octa­hedral. Two deprotonated 4,6-di­hydroxy­pyrimidine ligands coordinate through the phenolate oxygen atom (O1) at axial positions, while four water mol­ecules occupy the equatorial sites (Fig. 1 ▸). The bond lengths in the pyrimidine ligand are very similar to those found for the Co and Ni complexes in which, however, ligation to the metal is through a nitro­gen atom. For all three complexes, the structures indicate a zwitterionic form of the ligand resulting from transfer of a proton from the hydroxyl group to a ring nitro­gen atom. Others have reported variability in the H-tautomeric forms of 4,6-di­hydroxy­pyrimidine associated with low disproportionation energies (Katrusiak & Katrusiak, 2003 ▸). The structure of the complex includes an intra­molecular hydrogen bond between an aqua ligand (O2W) and the non-protonated N3 ring atom (N2) (Table 1 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The MnII ion in the structure of the mononuclear title compound, [Mn(C4H3N2O2)2(H2O)4], is situated on an inversion center and is coordinated by two O atoms from two deprotonated 4,6-di­hydroxy­pyrimidine ligands and by four O atoms from water mol­ecules giving rise to a slightly distorted octa­hedral coordination sphere. The complex includes an intra­molecular hydrogen bond between an aqua ligand and the non-protonated N ring atom. The extended structure is stabilized by inter­molecular hydrogen bonds between aqua ligands, by hydrogen bonds between N and O atoms of the ligands of adjacent mol­ecules, and by hydrogen bonds between aqua ligands and the non-coordinating O atom of an adjacent mol­ecule.

No MeSH data available.