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

Jian Hong Liao; Rajendra Singh Dhayal; Xiaoping Wang; Samia Kahlal; Jean Yves Saillard; C. W. Liu

doi:10.1021/ic501747e

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

Jian Hong Liao, Rajendra Singh Dhayal, Xiaoping Wang, Samia Kahlal, Jean Yves Saillard, C. W. Liu

Single Crystal Diffraction

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Abstract

The structure of a nanospheric polyhydrido copper cluster, [Cu₂₀(H)₁₁{S₂P-(OⁱPr)₂}₉], was determined by single-crystal neutron diffraction. The Cu₂₀ cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu₂H₅]^3- ion with an exceptionally short Cu-Cu distance. The 11 hydrides in the cluster display three different coordination modes to the Cu atoms: six μ₃-hydrides in a pyramidal geometry, two μ₄-hydrides in a tetrahedral cavity, and three μ₄-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected for 7 days on a small crystal with dimensions of 0.20 mm x 0.50 mm x 0.65 mm using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at Oak Ridge National Laboratory. The final R-factor was 8.63% for 16,014 reflections. (Figure Presented).

Original language	English
Pages (from-to)	1140-1145
Number of pages	6
Journal	Inorganic Chemistry
Volume	53
Issue number	20
DOIs	https://doi.org/10.1021/ic501747e
State	Published - Oct 20 2014

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@article{eb7ef1ca1887411db7c799749a0a67b1,

title = "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. The Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5]3- ion with an exceptionally short Cu-Cu distance. The 11 hydrides in the cluster display three different coordination modes to the Cu atoms: six μ3-hydrides in a pyramidal geometry, two μ4-hydrides in a tetrahedral cavity, and three μ4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected for 7 days on a small crystal with dimensions of 0.20 mm x 0.50 mm x 0.65 mm using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at Oak Ridge National Laboratory. The final R-factor was 8.63% for 16,014 reflections. (Figure Presented).",

author = "Liao, {Jian Hong} and Dhayal, {Rajendra Singh} and Xiaoping Wang and Samia Kahlal and Saillard, {Jean Yves} and Liu, {C. W.}",

note = "Publisher Copyright: {\textcopyright} 2014 American Chemical Society.",

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doi = "10.1021/ic501747e",

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journal = "Inorganic Chemistry",

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T1 - Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry

AU - Liao, Jian Hong

AU - Dhayal, Rajendra Singh

AU - Wang, Xiaoping

AU - Kahlal, Samia

AU - Saillard, Jean Yves

AU - Liu, C. W.

PY - 2014/10/20

Y1 - 2014/10/20

N2 - The structure of a nanospheric polyhydrido copper cluster, [Cu20(H)11{S2P-(OiPr)2}9], was determined by single-crystal neutron diffraction. The Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5]3- ion with an exceptionally short Cu-Cu distance. The 11 hydrides in the cluster display three different coordination modes to the Cu atoms: six μ3-hydrides in a pyramidal geometry, two μ4-hydrides in a tetrahedral cavity, and three μ4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected for 7 days on a small crystal with dimensions of 0.20 mm x 0.50 mm x 0.65 mm using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at Oak Ridge National Laboratory. The final R-factor was 8.63% for 16,014 reflections. (Figure Presented).

AB - The structure of a nanospheric polyhydrido copper cluster, [Cu20(H)11{S2P-(OiPr)2}9], was determined by single-crystal neutron diffraction. The Cu20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu2H5]3- ion with an exceptionally short Cu-Cu distance. The 11 hydrides in the cluster display three different coordination modes to the Cu atoms: six μ3-hydrides in a pyramidal geometry, two μ4-hydrides in a tetrahedral cavity, and three μ4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected for 7 days on a small crystal with dimensions of 0.20 mm x 0.50 mm x 0.65 mm using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at Oak Ridge National Laboratory. The final R-factor was 8.63% for 16,014 reflections. (Figure Presented).

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DO - 10.1021/ic501747e

M3 - Article

AN - SCOPUS:84908231687

SN - 0020-1669

VL - 53

SP - 1140

EP - 1145

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 20

ER -

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

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