(4-Oxido-2-oxo-1,2-dihydro-pyrimidine-5-carboxyl-ato-κO,O)(4-oxido-2-oxo-1,2-dihydro-pyrimidin-3-ium-5-carboxyl-ato-κO,O)bis-(1,10-phenanthroline-κN,N')gadolinium(III) dihydrate.

Wei Xiong,Yan Su,Huihui Xing,Zilu Chen

doi:10.1107/s1600536808025713

Wei Xiong, Yan Su + Show 2 more

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https://doi.org/10.1107/s1600536808025713

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Abstract

The title compound, [Gd(C5H2N2O4)(C5H3N2O4)(C12H8N2)2]·2H2O, was obtained from a solvothermal reaction of 2,4-dihydroxypyrimidine-5-carboxylic acid (H3iso), GdCl3·6H2O and 1,10-phenanthroline (phen). The GdIII ion is located on a twofold rotation axis and is coordinated by four N atoms from two chelating phen ligands and four O atoms (5-carboxylate and 4-oxido O atoms) from H2iso− and Hiso2− ligands. The molecules are linked into a three-dimensional network by N—H⋯O, N—H⋯N and O—H⋯O hydrogen bonds. The H atom involved in an N—H⋯N hydrogen bond is disordered around a twofold rotation axis with half occupancy.

Highlights

The title compound, [Gd(C5H2N2O4)(C5H3N2O4)(C12H8N2)2]Á2H2O, was obtained from a solvothermal reaction of 2,4-dihydroxypyrimidine-5-carboxylic acid (H3iso), GdCl3Á6H2O and 1,10-phenanthroline
The GdIII ion is located on a twofold rotation axis and is coordinated by four N atoms from two chelating phen ligands and four O atoms (5carboxylate and 4-oxido O atoms) from H2isoÀ and Hiso2À ligands
The molecules are linked into a three-dimensional network by N—HÁ Á ÁO, N—HÁ Á ÁN and O—HÁ Á ÁO hydrogen bonds

Summary

Structure Reports Online

Key indicators: single-crystal X-ray study; T = 273 K; mean (C–C) = 0.005 A; R factor = 0.032; wR factor = 0.064; data-to-parameter ratio = 15.4. The title compound, [Gd(C5H2N2O4)(C5H3N2O4)(C12H8N2)2]Á2H2O, was obtained from a solvothermal reaction of 2,4-dihydroxypyrimidine-5-carboxylic acid (H3iso), GdCl3Á6H2O and 1,10-phenanthroline (phen). The GdIII ion is located on a twofold rotation axis and is coordinated by four N atoms from two chelating phen ligands and four O atoms (5carboxylate and 4-oxido O atoms) from H2isoÀ and Hiso2À ligands. The molecules are linked into a three-dimensional network by N—HÁ Á ÁO, N—HÁ Á ÁN and O—HÁ Á ÁO hydrogen bonds. The H atom involved in an N—HÁ Á ÁN hydrogen bond is disordered around a twofold rotation axis with half occupancy

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