Data for Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil

Raw files for the solid-state NMR experiments as recorded by Harriet Pearce, Emily K. Corlett and Ann-Christin Pöppler. Figure 3a: 1H (60 kHz, 600 MHz): DI_PM_60kHz_1H_600(recorded on 06.05.2016) Figure 2: 13C CP MAS (12.5 kHz, 600 MHz): DI_PM_12_5kHz_13C_600(recorded on 11.08.2015) Figure 3c, 4a: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 100 µs): DI_PM_12_5kHz_HETCOR_100 (recorded on 18.05.2016) Figure 4b: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 500 µs): DI_PM_12_5kHz_HETCOR_500 (recorded on 03.09.2016) Figure 4c: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 1000 µs): DI_PM_12_5kHz_HETCOR_1000 (recorded on 11.07.2017) Figure 3b: DI_PM_60kHz_BABA_700 2.

For the calculations, the initial CIF file, the CIF file after geometry optimization and the magres-files for the full crystal structure and the single molecule are given. All calculations were run by Harriet Pearce and analyzed together with Emily K. Corlett and Ann-Christin Pöppler. DI_PM_original.cif (as determined by single-crystal X-ray diffraction) DI_PM_700_out.cif DI_PM_700_NMR.magres DI_NMR.magres PM_NMR.magres