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

The crystals of the title compound were investigated by means of X-ray diffraction at four different temperatures: 240, 255, 270 and 285 K. The dataset contains eight zip files:

  • Hx1_HT_240K_raw with unprocessed diffraction data from hypoxanthinium nitrate hydrate collected at 240 K.
  • Hx1_HT_240K_model with the final structure model obtained from the raw data collected at 240 K.
  • Hx1_HT_255K_raw with unprocessed diffraction data from hypoxanthinium nitrate hydrate collected at 255 K.
  • Hx1_HT_255K_model with the final structure model obtained from the raw data collected at 255 K.
  • Hx1_HT_270K_raw with unprocessed diffraction data from hypoxanthinium nitrate hydrate collected at 270 K.
  • Hx1_HT_270K_model with the final structure model obtained from the raw data collected at 270 K.
  • Hx1_HT_285K_raw with unprocessed diffraction data from hypoxanthinium nitrate hydrate collected at 285 K.
  • Hx1_HT_285K_model with the final structure model obtained from the raw data collected at 285 K.

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.

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 Pmnb space group. The asymmetric unit contains one hypoxanthinium cation, nitrate anion and water molecule placed on a mirror plane.

Publisher: RepOD

Publication year: 2019

Type of resource: Dataset

Area of study: Natural and mathematical sciences

License for files: CC-BY-4.0

Files in this dataset

Keywords

Authors

Author Affiliation
Cabaj, Małgorzata Katarzyna Biological and Chemical Research Center, Department of Chemistry, University of Warsaw
Dominiak, Paulina Maria Biological and Chemical Research Center, Department of Chemistry, University of Warsaw

Cite this dataset as:

Cabaj, M.; Dominiak, P. (2019) Single-crystal X-ray diffraction datasets for the high-temperature phase of hypoxantinium nitrate hydrate. RepOD. http://dx.doi.org/10.18150/repod.6628285

Publicly available in RepOD since: 2019-04-19 14:31 (CEST)

Download the dataset citation