Abstract
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 carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O⋯O ∼ 2.42 Å) along the b axis. The hy-droxy group participates in a chain of intra- and inter-molecular 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 inter-layer contacts are composed of the hydro-phobic methyl-ene groups.
Highlights
Background functionGSAS Background function number 1 with 4 terms
The Z-score is the result of the low standard uncertainty on the average; the absolute difference of 3.2 is well within the expected range of such angles
The refined structure is in red and the DFT-optimized structure is in blue
Summary
Group 1 (alkali metal) citrate salts to understand the conformational flexibility, ionization, coordination tendencies, and hydrogen bonding of the anion, we have determined several new crystal structures. Most of the new structures were solved using powder diffraction data (laboratory and/or synchrotron), but single crystals were used where available. The general trends and conclusions about the 16 new compounds and 12 previously characterized structures are being reported separately (Rammohan & Kaduk, 2017). Six of the new structures, i.e. NaKHC6H5O7, NaK2C6H5O7, Na3C6H5O7, NaH2C6H5O7, Na2HC6H5O7, and K3C6H5O7, have been published recently (Rammohan & Kaduk, 2016a,b,c,d,e; Rammohan et al, 2016), and two additional structures, i.e. KH2C6H5O7 and KH2C6H5O7(H2O), have been communicated (Kaduk & Stern, 2016a,b) to the Cambridge Structural. Hydrogen-bond geometry (Å, ) for the DFT-optimized structure of dirubidium hydrogen citrate
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