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Title: Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry

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:
 [1] ;  [1] ;  [2] ;  [3] ;  [3] ;  [1]
  1. National Dong Hwa Univ., Hualien (Taiwan)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. CNRS-Univ. de Rennes, Rennes (France)
Publication Date:
OSTI Identifier:
1163591
Grant/Contract Number:
AC05-00OR22725
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)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY neutron; single crystal diffraction; hydride; copper cluster