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Single-crystal X-ray diffraction datasets for hypoxantinium dinitrate trihydrate

The crystals of the title compound were investigated by means of X-ray diffraction at two different temperatures: 20 K and 100 K. The dataset contains four zip files:

  • Hx2_20K_raw with unprocessed diffraction data from hypoxanthinium dinitrate trihydrate collected at 20 K.
  • Hx2_20K_model with the final structure model obtained from the raw data.
  • Hx2_100K_raw with unprocessed diffraction data from hypoxanthinium dinitrate trihydrate collected at 100 K.
  • Hx2_100K_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 open beaker with the mixture was left 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 20K temperature was provided by CRYOCOOL-LHe gas stream cooler, and the 100 K temperature 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. All hydrogen atoms were located in the difference map and refined freely.

Model description

The hypoxanthinium dinitrate trihydrate crystallizes in P2₁/n space group. The asymmetric unit contains one hypoxanthinium cation, two nitrate anions and three water molecules – two of them form Zundel complex H3O+ (H2O). The structure itself consists of two types of layers – one containing hypoxanthinium cation, one nitrate anion and one water molecule, the second containing nitrate anion and Zundel complex.

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 hypoxantinium dinitrate trihydrate. RepOD. http://dx.doi.org/10.18150/repod.9703357

Publicly available in RepOD since: 2019-04-19 13:21 (CEST)

Download the dataset citation