DOI > 10.5291/ILL-DATA.5-12-303

This proposal is publicly available since 03/18/2018

Title

Peculiar metal complex conformations - are the hydrogens really so close?

Abstract

It has been observed that in some crystal structures the distance between hydrogen atoms can be shorter than the sum of their van der Waals radii. This is particularly frequent in metal complexes of 2,2'- and 4,4'-bipyridine in which the ligand is forced in a flat conformation. By collecting accurate neutron diffraction data for archetypes of these spices the project herein presented aims to understand if this is really the case and how it is possible. The results will help redetermining precise value of the hydrogen radii. Benefits are foreseen for the design of this class of chemicals, which are of particular interest as pharmaceuticals as well as in material science.

Experimental Report

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Data Citation

The recommended format for citing this dataset in a research publication is in the following format:

LUSI Matteo; BOSCAINO Annalisa and CAPELLI Silvia. (2013). Peculiar metal complex conformations - are the hydrogens really so close?. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-12-303

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Metadata

Experiment Parameters

  • Environment temperature

    100 K
  • Experiment energy

    0.94 - 1.17 Ang

Sample Parameters

  • Formula

    • C10 H8 N2 Br2 Zn1
  • Consistence

    single crystal
  • Size

    2
  • Space

    C2/c
  • Unit cell A

    10.77
  • Unit cell B

    14.81
  • Unit cell C

    7.81
  • Beta

    97.76
  • Container

    cylindrical vial