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]

Kaduk, J.A.

doi:10.1107/S2056989020012864

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 5
Rietveld plot for aqua(citric acid)(hydrogen citrato)calcium monohydrate. The blue crosses represent the observed data points, and the green line is the calculated pattern. The cyan curve is the normalized error plot. The vertical scale has been multiplied by a factor of 10× for 2θ > 10.0°, and by a factor of 40× for 2θ > 17.0°. The row of blue tick marks indicates the calculated reflection positions; the red line is the background curve.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 76| Part 10| October 2020| Pages 1689-1693

https://doi.org/10.1107/S2056989020012864

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