Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate

V. Bugris, Cs Dudás, B. Kutus, V. Harmat, K. Csankó, S. Brockhauser, I. Pálinkó, Peter Turner, P. Sipos

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The single-crystal structures of calcium d-gluconate and calcium α-d-isosaccharinate have been determined using X-ray diffraction at 100 K. Surprisingly, given its significance in industrial and medical applications, the structure of calcium d-gluconate has not previously been reported. Unexpectedly, the gluconate crystal structure comprises coordination polymers. Unusually, the calcium coordination number is nine. Adjacent metal centres are linked by three μ-oxo bridges, with a metal–metal separation of 3.7312 (2) Å. One of the gluconate ligands contradicts a suggestion from 1974 that a straight chain conformation is associated with an intramolecular hydrogen bond. This ligand binds to three adjacent metal centres. The use of synchrotron radiation provided an improved crystal structure with respect to that previously reported for the isosaccharinate complex, allowing the location of the hydroxy hydrogen sites to be elucidated. In contrast to the gluconate structure, there are no μ-oxo bridges in the isosaccharinate coordination polymer and the isosaccharinate bridging coordination is such that the distance between adjacent metal centres, each of which is eight-coordinate, is 6.7573 (4) Å. Complementing the crystal structure determinations, modelling studies of the geometries and coordination modes for the aqueous [CaGluc]+ and [CaIsa]+ complexes are presented and discussed.

Original languageEnglish
Pages (from-to)598-609
Number of pages12
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume74
Issue number6
DOIs
Publication statusPublished - Dec 1 2018

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Calcium Gluconate
waste disposal
Waste disposal
calcium
Calcium
Crystal structure
Crystals
crystal structure
Metals
coordination polymers
Polymers
Ligands
metals
ligands
Medical applications
Synchrotron radiation
coordination number
Industrial applications
suggestion
Conformations

Keywords

  • crystal structure
  • gluconate
  • intermediate-level waste repositories
  • isosaccharinate
  • low-level waste repositories
  • synchrotron radiation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Metals and Alloys
  • Materials Chemistry

Cite this

Crystal and solution structures of calcium complexes relevant to problematic waste disposal : calcium gluconate and calcium isosaccharinate. / Bugris, V.; Dudás, Cs; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P.

In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 74, No. 6, 01.12.2018, p. 598-609.

Research output: Contribution to journalArticle

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