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Crystal structure of aqua-(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3].

ABSTRACT: The crystal structure of 'aquabis-(di-hydrogen citrato)calcium hydrate', better formulated as aqua-(citric acid)(hydrogen citrato)calcium monohydrate, (I), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The CaO8 coordination polyhedra are isolated, but occur in layers parallel to the ab plane. Both the Rietveld-refined and DFT-optimized structures indicate that one citrate is doubly ionized and that the other is citric acid. All of the active hydrogen atoms participate in strong (11-16 kcal mol-1) hydrogen bonds. Hydrogen atoms were added to the existing calcium hydrogen citrate trihydrate structure [Sheldrick (1974 ?). Acta Cryst. B30, 2056-2057; CSD refcode: CAHCIT], (II), and a DFT calculation was carried out to assess the hydrogen bonding and compare it to this optimized structure.

SUBMITTER: Kaduk JA 

PROVIDER: S-EPMC7534247 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of aqua-(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC<sub>6</sub>H<sub>5</sub>O<sub>7</sub>)(H<sub>3</sub>C<sub>6</sub>H<sub>5</sub>O<sub>7</sub>)(H<sub>2</sub>O)]·H<sub>2</sub>O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC<sub>6</sub>H<sub>5</sub>O<sub>7</sub>)(H<sub>2</sub>O)<sub>3</sub>].

Kaduk James A JA  

Acta crystallographica. Section E, Crystallographic communications 20200925 Pt 10

The crystal structure of 'aquabis-(di-hydrogen citrato)calcium hydrate', better formulated as aqua-(citric acid)(hydrogen citrato)calcium monohydrate, (I), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The CaO<sub>8</sub> coordination polyhedra are isolated, but occur in layers parallel to the <i>ab</i> plane. Both the Rietveld-refined and DFT-optimized structures indicate that one citrate is doubly ionized and tha  ...[more]

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