Combined neutron and X-ray single-crystal diffraction studies of selected 2-pyridinecarboxaldehyde hydrazones and their derivatives

DOI

Hydrozones and their metal complexes exhibit subtle redistribution of electron density as a function of substitution, type of the metal center and intermolecular interactions. We are going to analyze (and correlate) the point and integrated properties of experimental electron density distribution as well as intermolecular interaction energy in crystals of the studied compounds in the context of their antitumor activity. To achieve this goal we need reliable neutron-diffraction-derived H-atom positions and ADPs. Therefore, we apply for a series of 3 measurements on SXD beamline at 100 K. Moreover, the obtained neutron-diffraction results can supplement the database of neutron measurements used to estimate the average ADPs for H-atoms in specific functional groups. This approach is now becoming very popular in multipolar refinements in the absence of real neutron data.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24088643
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24088643
Provenance
Creator Professor Krzysztof Wozniak; Dr Radoslaw Kaminski; Dr Liliana Mazur
Publisher ISIS Neutron and Muon Source
Publication Year 2015
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2012-03-08T23:57:31Z
Temporal Coverage End 2012-03-12T02:13:21Z