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oai:figshare.com:article/33733222 2026-09-14T11:29:30Z portal_1197 item_type_3 month_year_09_2026

Data for Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil Ann Christin Pöppler (24877456) Emily K. Corletta (24879196) Harriet Pearce (24879199) Mark Seymour (17258467) Matthew M. Reid (24791371) Mark G. Montgomery (9525736) Steven P. Brown (1296819) Agricultural chemicals Migrated from ePrints 1. 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 2017-01-24T00:00:00Z Dataset Dataset 10.82444/warw.33733222.v1 https://figshare.com/articles/dataset/Data_for_Single-crystal_X-ray_diffraction_and_NMR_crystallography_of_a_1_1_cocrystal_of_dithianon_and_pyrimethanil/33733222 CC BY 4.0