Data for A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts

A combined study by experimental MAS NMR, powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA) revealed changes after vacuum drying as well as after storage of a vacuum dried sample under ambient conditions. Specifically, TGA showed the vacuum dried sample to correspond to a dihydrate, for which no structure has yet been determined by single-crystal diffraction. An NMR crystallography analysis showed that a combination of putative symmetric and asymmetric dihydrate structures explains the observed changes in the experimental MAS NMR spectra.<br><br>1.Magres-files for the different calculation including initial CIF files as well as those obtained directly after geometry optimization, single molecule calculations and the files for the symmetric and asymmetric magnesium orotate dehydrate.

All calculations were run and analyzed by Ann-Christin Pöppler. a)Orotic Acid Monohydrate (1): The following data was used in Figures 4 and 6. b)Lithium Orotate Monohydrate (2): The following data was used in Figures 1-3. c)Magnesium Orotate Octahydrate (3): The following data was used in Figures 7 and 11. d)Magnesium Orotate Dihydrate (Figure 11): 2.TGA: raw files (.txt) with both values of the mass [mg] and the heatflow [mW] at certain times/temperatures.

The first two datasets are shown in the ESI, while the two magnesium orotate datasets were used in Figure 8. The TGA measurements were carried out by Ann-Christin Pöppler with the help of David Hammond. 3.PXRD experiments: raw files as recorded under a) ambient condition or b) vacuum. All experiments were recorded by Ann-Christin Pöppler and David Walker. a)Ambient condition: The first two datasets are shown in the ESI; the two mg_orotate datasets are shown in the ESI as well as Figure 9.

All diffraction experiments were recorded on 14.04.2015. b)Vacuum: The file No Vac as well as #1, 2, 3, 5, 7 were used to create the plot shown in Figure 9, top. These experiments were carried out from 03.-04.09.2015. 4.NMR experiments: raw files as recorded for the three compounds by Ann-Christin Pöppler a)Orotic Acid Monohydrate b)Lithium Orotate Monohydrate c)Magnesium Orotate Octa- and Dihydrate