High-resolution single-crystal X-ray diffraction dataset for 2,6-diaminopurine hydrate at 90K

The crystals of the title compound were obtained by slow solvent evaporation technique. 15 mg of 2,6-diaminopurine (approximately 0.1 mmol) was added to 5 ml of water in a glass vial and heated for ca. 15 minutes with stirring. To improve dissolving, few drops of 0.5 M NaOH solution were added. The hot mixture was allowed to cool down to the room temperature in vial, covered with a thin layer of parafilm with tiny holes to slow down the evaporation of solvent and left under a hood. After few day colorless crystals have appeared.A very high-quality single crystal of DAP∙H2O was selected and glued to the glass capillary to avoid its shifts. It was plate-like specimen with approximate dimensions 0.072 mm x 0.235 mm x 0.239 mm. Diffraction data were collected on the Bruker AXS Kappa APEXII Ultra diffractometer with MoKα radiation (rotating anode). The crystal was kept at 90 K using the Oxford Cryostream cooling device and positioned at 39.17 mm from the detector. A total of 11029 frames were measured at 0.5 deg. intervals with a variable counting time of range 0.5-60 seconds to achive resolution of 0.39 A. The total exposure time was 122.96 hours. The data indexing, and integrating were performed with Bruker SAINT software.