Single-crystal X-ray diffraction datasets for the low-temperature phase of hypoxantinium nitrate hydrate

The crystals of the title compound were investigated by means of X-ray diffraction at ten different temperatures in the range of 20 K to 220 K. The dataset contains twenty zip files:

• _raw with unprocessed diffraction data from hypoxanthinium nitrate hydrate.
• _model with the final structure model obtained from the raw data. ##Crystallization The 0.05 g of pure hypoxanthine (powder, Sigma-Aldrich) was dissolved in a solution consisting of 30 ml of distilled water and 5.2 ml of 65% nitric acid. The beaker with the mixture was left covered with parafilm under a fume hood for three days, after which the crystals appeared. ##Data collection The data were collected using Agilent Technologies SuperNova four-circle diffractometer equipped with a micro-focus sealed tube and Eos CCD detector. The temperature was controlled by Oxford Cryosystems low-temperature nitrogen gas-flow device. The 20K temperature was provided by CRYOCOOL-LHe gas stream cooler. ##Structure solution and refinement The determination of unit cell, data reduction and absorption correction were performed in software provided with the diffractometer - using CrysAlis PRO Version 1.171.38.46. The structure solution and refinement was performed within Olex2 graphical environment. For the solution ShelXT with intrinsic phasing was used. For refinement ShelXL with least squares. Almost all hydrogen atoms were located in the difference map and refined freely – in cases where free refinement was not possible, the hydrogens were refined as riding on their respective heavy atom. ##Model description The hypoxanthinium nitrate hydrate crystallizes in P21/n space group, and is a non-merohedral twin with the second twin domain rotated by 180° around the a axis with respect to the original lattice. The asymmetric unit contains one hypoxanthinium cation, nitrate anion and water molecule.