Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison
The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carboxylic acid group forms helical chains of very strong hydrogen bonds (O...O ∼ 2.42 Å...
Main Authors: | , |
---|---|
Format: | Article |
Language: | English |
Published: |
International Union of Crystallography
2017-01-01
|
Series: | Acta Crystallographica Section E: Crystallographic Communications |
Subjects: | |
Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016020168 |
Summary: | The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carboxylic acid group forms helical chains of very strong hydrogen bonds (O...O ∼ 2.42 Å) along the b axis. The hydroxy group participates in a chain of intra- and intermolecular hydrogen bonds along the c axis. These hydrogen bonds result in corrugated hydrogen-bonded layers in the bc plane. The Rb+ cations are six-coordinate, and share edges and corners to form layers in the ab plane. The interlayer contacts are composed of the hydrophobic methylene groups. |
---|---|
ISSN: | 2056-9890 |