Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry
Abstract
The structure of a nanospheric polyhydrido copper cluster, [Cu20(H)11{S2P(OiPr)2}9], was determined by single-crystal neutron diffraction. Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5}3- ion in the center with an exceptionally short Cu-Cu distance. The eleven hydrides in the cluster display three different coordination modes to the Cu atoms: Six μ3-hydrides in pyramidal geometry, two μ4-hydrides in tetrahedral cavity, and three μ4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected on a small crystal of the size 0.20 mm x 0.50 mm x 0.65 mm for seven days using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at the Oak Ridge National Laboratory. Furthermore, the final R-factor is 8.64% for 16014 reflections.
- Authors:
-
- National Dong Hwa Univ., Hualien (Taiwan)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- CNRS-Univ. de Rennes, Rennes (France)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1163591
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 53; Journal Issue: 20; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; neutron; single crystal diffraction; hydride; copper cluster
Citation Formats
Liao, Jian -Hong, Dhayal, Rajendra Singh, Wang, Xiaoping, Kahlal, Samia, Saillard, Jean -Yves, and Liu, C. W. Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry. United States: N. p., 2014.
Web. doi:10.1021/ic501747e.
Liao, Jian -Hong, Dhayal, Rajendra Singh, Wang, Xiaoping, Kahlal, Samia, Saillard, Jean -Yves, & Liu, C. W. Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry. United States. https://doi.org/10.1021/ic501747e
Liao, Jian -Hong, Dhayal, Rajendra Singh, Wang, Xiaoping, Kahlal, Samia, Saillard, Jean -Yves, and Liu, C. W. Tue .
"Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry". United States. https://doi.org/10.1021/ic501747e. https://www.osti.gov/servlets/purl/1163591.
@article{osti_1163591,
title = {Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry},
author = {Liao, Jian -Hong and Dhayal, Rajendra Singh and Wang, Xiaoping and Kahlal, Samia and Saillard, Jean -Yves and Liu, C. W.},
abstractNote = {The structure of a nanospheric polyhydrido copper cluster, [Cu20(H)11{S2P(OiPr)2}9], was determined by single-crystal neutron diffraction. Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5}3- ion in the center with an exceptionally short Cu-Cu distance. The eleven hydrides in the cluster display three different coordination modes to the Cu atoms: Six μ3-hydrides in pyramidal geometry, two μ4-hydrides in tetrahedral cavity, and three μ4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected on a small crystal of the size 0.20 mm x 0.50 mm x 0.65 mm for seven days using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at the Oak Ridge National Laboratory. Furthermore, the final R-factor is 8.64% for 16014 reflections.},
doi = {10.1021/ic501747e},
journal = {Inorganic Chemistry},
number = 20,
volume = 53,
place = {United States},
year = {Tue Oct 07 00:00:00 EDT 2014},
month = {Tue Oct 07 00:00:00 EDT 2014}
}
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Figures / Tables:
Table 1: Neutron crystallographic data of [Cu20H11{S2P(OiPr)2}9]‧1.5(benzene).
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