X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K

Lee Brammer, Dong Zhao, R Morris Bullock, Richard K. McMullan

Research output: Contribution to journalArticle

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Abstract

The structure of [MoH(η-C5Me5)(CO)3] (1) has been determined by X-ray diffraction at 163(3) K [a = 6.969(2) Å, b = 12.651(2) Å, c = 7.954(2) Å, β = 103.36(2)°, monoclinic, P21/m (No. 11), Z = 2] and neutron diffraction at 163.0(5) K [a = 6.968(2) Å, b = 12.658(3) Å, c = 7.953(2) Å, β = 103.34(2)°]. Refinements in space group P21/m against both data sets improved the description of the structure obtained by refinements in P21 in this and an earlier study. The structure exhibits orientational disorder in the C5Me5 group, yet relatively accurate geometric parameters have been obtained, with esd's from the neutron diffraction study of 0.007 Å for Mo-H, 0.010 Å (average) for C-H, and 0.003 Å (average) for all other bond lengths. The molecule adopts a "four-legged piano stool" geometry with the hydride ligand approximately irons to one of the Cp* ring carbons [Mo-H(1) = 1.789(7) Å]. Comparison of the title complex with related d4 CpMo(CO)3L complexes (L = formally anionic, monodentate, η1 ligand) suggests that the conformation of these complexes is determined primarily by steric interactions between the ligand, L, and the Cp or Cp* ring, rather than by electronic effects of either Cp/Cp* or L.

Original languageEnglish
Pages (from-to)4819-4824
Number of pages6
JournalInorganic Chemistry
Volume32
Issue number22
Publication statusPublished - 1993

Fingerprint

Neutron diffraction
neutron diffraction
Ligands
X ray diffraction
ligands
diffraction
x rays
rings
Bond length
Hydrides
hydrides
Conformations
Carbon
disorders
Iron
iron
Molecules
Geometry
carbon
geometry

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Brammer, L., Zhao, D., Bullock, R. M., & McMullan, R. K. (1993). X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K. Inorganic Chemistry, 32(22), 4819-4824.

X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K. / Brammer, Lee; Zhao, Dong; Bullock, R Morris; McMullan, Richard K.

In: Inorganic Chemistry, Vol. 32, No. 22, 1993, p. 4819-4824.

Research output: Contribution to journalArticle

Brammer, L, Zhao, D, Bullock, RM & McMullan, RK 1993, 'X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K', Inorganic Chemistry, vol. 32, no. 22, pp. 4819-4824.
Brammer, Lee ; Zhao, Dong ; Bullock, R Morris ; McMullan, Richard K. / X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K. In: Inorganic Chemistry. 1993 ; Vol. 32, No. 22. pp. 4819-4824.
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title = "X-ray and neutron diffraction studies of [MoH(η-C5Me5)(CO)3] at 163 K",
abstract = "The structure of [MoH(η-C5Me5)(CO)3] (1) has been determined by X-ray diffraction at 163(3) K [a = 6.969(2) {\AA}, b = 12.651(2) {\AA}, c = 7.954(2) {\AA}, β = 103.36(2)°, monoclinic, P21/m (No. 11), Z = 2] and neutron diffraction at 163.0(5) K [a = 6.968(2) {\AA}, b = 12.658(3) {\AA}, c = 7.953(2) {\AA}, β = 103.34(2)°]. Refinements in space group P21/m against both data sets improved the description of the structure obtained by refinements in P21 in this and an earlier study. The structure exhibits orientational disorder in the C5Me5 group, yet relatively accurate geometric parameters have been obtained, with esd's from the neutron diffraction study of 0.007 {\AA} for Mo-H, 0.010 {\AA} (average) for C-H, and 0.003 {\AA} (average) for all other bond lengths. The molecule adopts a {"}four-legged piano stool{"} geometry with the hydride ligand approximately irons to one of the Cp* ring carbons [Mo-H(1) = 1.789(7) {\AA}]. Comparison of the title complex with related d4 CpMo(CO)3L complexes (L = formally anionic, monodentate, η1 ligand) suggests that the conformation of these complexes is determined primarily by steric interactions between the ligand, L, and the Cp or Cp* ring, rather than by electronic effects of either Cp/Cp* or L.",
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N2 - The structure of [MoH(η-C5Me5)(CO)3] (1) has been determined by X-ray diffraction at 163(3) K [a = 6.969(2) Å, b = 12.651(2) Å, c = 7.954(2) Å, β = 103.36(2)°, monoclinic, P21/m (No. 11), Z = 2] and neutron diffraction at 163.0(5) K [a = 6.968(2) Å, b = 12.658(3) Å, c = 7.953(2) Å, β = 103.34(2)°]. Refinements in space group P21/m against both data sets improved the description of the structure obtained by refinements in P21 in this and an earlier study. The structure exhibits orientational disorder in the C5Me5 group, yet relatively accurate geometric parameters have been obtained, with esd's from the neutron diffraction study of 0.007 Å for Mo-H, 0.010 Å (average) for C-H, and 0.003 Å (average) for all other bond lengths. The molecule adopts a "four-legged piano stool" geometry with the hydride ligand approximately irons to one of the Cp* ring carbons [Mo-H(1) = 1.789(7) Å]. Comparison of the title complex with related d4 CpMo(CO)3L complexes (L = formally anionic, monodentate, η1 ligand) suggests that the conformation of these complexes is determined primarily by steric interactions between the ligand, L, and the Cp or Cp* ring, rather than by electronic effects of either Cp/Cp* or L.

AB - The structure of [MoH(η-C5Me5)(CO)3] (1) has been determined by X-ray diffraction at 163(3) K [a = 6.969(2) Å, b = 12.651(2) Å, c = 7.954(2) Å, β = 103.36(2)°, monoclinic, P21/m (No. 11), Z = 2] and neutron diffraction at 163.0(5) K [a = 6.968(2) Å, b = 12.658(3) Å, c = 7.953(2) Å, β = 103.34(2)°]. Refinements in space group P21/m against both data sets improved the description of the structure obtained by refinements in P21 in this and an earlier study. The structure exhibits orientational disorder in the C5Me5 group, yet relatively accurate geometric parameters have been obtained, with esd's from the neutron diffraction study of 0.007 Å for Mo-H, 0.010 Å (average) for C-H, and 0.003 Å (average) for all other bond lengths. The molecule adopts a "four-legged piano stool" geometry with the hydride ligand approximately irons to one of the Cp* ring carbons [Mo-H(1) = 1.789(7) Å]. Comparison of the title complex with related d4 CpMo(CO)3L complexes (L = formally anionic, monodentate, η1 ligand) suggests that the conformation of these complexes is determined primarily by steric interactions between the ligand, L, and the Cp or Cp* ring, rather than by electronic effects of either Cp/Cp* or L.

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