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Tetra-kis(2,4,6-triamino-1,3,5-triazin-1-ium) tris-(pyridine-2,6-dicarboxyl-ato)calcate(II) hexa-hydrate.

ABSTRACT: The title compound, (C(3)H(7)N(6))(4)[Ca(C(7)H(3)NO(4))(3)]·6H(2)O or (tataH)(4)[Ca(pydc)(3)]·6H(2)O (where tata is 2,4,6-triamino-1,3,5-triazine and pydcH(2) is pyridine-2,6-dicarboxylic acid), was obtained by reaction of Ca(NO(3))(2)·4H(2)O with the proton-transfer compound (tataH)(2)(pydc) in aqueous solution. The [Ca(pydc)(3)](4-) anion has twofold crystallographic symmetry. It is a nine-coordinate Ca(II) complex with a distorted tricapped trigonal-prismatic coordination geometry. The structure also contains four tataH(+) cations and six uncoordinated water mol-ecules. There are extensive O-H⋯O, O-H⋯N, N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds in the crystal structure.

SUBMITTER: Aghabozorg H

PROVIDER: S-EPMC2961976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The title compound, (C(3)H(7)N(6))(2)[Zr(C(7)H(3)NO(4))(3)]·4H(2)O or (tataH)(2)[Zr(pydc)(3)]·4H(2)O (tata is 2,4,6-triamino-1,3,5-triazine and pydcH(2) is pyridine-2,6-dicarboxylic acid), was obtained by reaction between pydcH(2), tata and zirconyl chloride octa-hydrate in aqueous solution. In the structure, the Zr(IV )atom is nine-coordinated by three (pydc)(2-) groups, resulting in an anionic complex which is balanced by two (tataH)(+) cations. One of the NH(2) groups shows positional disorder, with site occupation factors of 0.60 and 0.40. There are four uncoordinated water mol-ecules (one of which is disordered with occupation factors of 0.70 and 0.30) in the crystal structure. Several inter-molecular inter-actions, including O-H?O, O-H?N, N-H?O, N-H?N, C-H?O and C-H?N hydrogen bonds, a C-O?? inter-action [O?Cg 3.89, C?Cg 4.068?(3)?Å; C-O?Cg 89° where Cg is the centroid of the triamine ring], and ?-? stacking [with centroid-centroid distances of 3.694?(2) and 3.802?(2)?Å] are also present.

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