Metrical characterization of tridentate tetrahydroborate ligation to a transition-metal ion. Structure and bonding in Hf(BH4)4 by single-crystal neutron diffraction

Robert W. Broach, I. Ssuer Chuang, Tobin J Marks, Jack M. Williams

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Abstract

This paper reports the molecular structure of the transition-metal tetrahydroborate complex Hf(BH4)4 by single-crystal neutron diffraction at 110 K. The compound crystallizes in the cubic space group P43m (Td1, No. 215) with a unit cell of dimensions a = 5.827 (4) Å. Full-matrix least-squares refinement gave a final value of R(Fo2) = 0.103 for 71 unique reflections with Fo2 > σ(Fo2). The molecular structure consists of monomeric Hf(BH4)4 units having rigorously Td symmetry and tridentate tetrahydroborate coordination. Important bond distances are Hf-B = 2.281 (8) Å, Hf-H(bridging) = 2.130 (9) Å, B-H(bridging) = 1.235 (10) Å, and B-H(terminal) = 1.150 (19) Å. Important bond angles are Hf-H(bridging)-B = 80.6 (6)°, H(bridging)-B-H(bridging) = 105.8 (6)°, and H(bridging)-B-H(terminal) = 112.9 (10)°. It is seen that the internal BH4- metrical parameters do not differ significantly from those in Hf(CH3C5H4)2(BH4) 2) in which the tetrahydroborate ligands are coordinated in an unsymmetrical bidentate fashion. However, Hf-B is 0.27 (1) Å longer and Hf-H(bridging, average) 0.035 (9) Å shorter in the latter molecule.

Original languageEnglish
Pages (from-to)1081-1084
Number of pages4
JournalInorganic Chemistry
Volume22
Issue number7
Publication statusPublished - 1983

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Neutron diffraction
Molecular structure
Transition metals
Metal ions
neutron diffraction
metal ions
molecular structure
transition metals
Single crystals
single crystals
Metal complexes
Ligands
ligands
Molecules
symmetry
matrices
cells
molecules

ASJC Scopus subject areas

  • Inorganic Chemistry

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Metrical characterization of tridentate tetrahydroborate ligation to a transition-metal ion. Structure and bonding in Hf(BH4)4 by single-crystal neutron diffraction. / Broach, Robert W.; Chuang, I. Ssuer; Marks, Tobin J; Williams, Jack M.

In: Inorganic Chemistry, Vol. 22, No. 7, 1983, p. 1081-1084.

Research output: Contribution to journalArticle

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title = "Metrical characterization of tridentate tetrahydroborate ligation to a transition-metal ion. Structure and bonding in Hf(BH4)4 by single-crystal neutron diffraction",
abstract = "This paper reports the molecular structure of the transition-metal tetrahydroborate complex Hf(BH4)4 by single-crystal neutron diffraction at 110 K. The compound crystallizes in the cubic space group P43m (Td1, No. 215) with a unit cell of dimensions a = 5.827 (4) {\AA}. Full-matrix least-squares refinement gave a final value of R(Fo2) = 0.103 for 71 unique reflections with Fo2 > σ(Fo2). The molecular structure consists of monomeric Hf(BH4)4 units having rigorously Td symmetry and tridentate tetrahydroborate coordination. Important bond distances are Hf-B = 2.281 (8) {\AA}, Hf-H(bridging) = 2.130 (9) {\AA}, B-H(bridging) = 1.235 (10) {\AA}, and B-H(terminal) = 1.150 (19) {\AA}. Important bond angles are Hf-H(bridging)-B = 80.6 (6)°, H(bridging)-B-H(bridging) = 105.8 (6)°, and H(bridging)-B-H(terminal) = 112.9 (10)°. It is seen that the internal BH4- metrical parameters do not differ significantly from those in Hf(CH3C5H4)2(BH4) 2) in which the tetrahydroborate ligands are coordinated in an unsymmetrical bidentate fashion. However, Hf-B is 0.27 (1) {\AA} longer and Hf-H(bridging, average) 0.035 (9) {\AA} shorter in the latter molecule.",
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T1 - Metrical characterization of tridentate tetrahydroborate ligation to a transition-metal ion. Structure and bonding in Hf(BH4)4 by single-crystal neutron diffraction

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N2 - This paper reports the molecular structure of the transition-metal tetrahydroborate complex Hf(BH4)4 by single-crystal neutron diffraction at 110 K. The compound crystallizes in the cubic space group P43m (Td1, No. 215) with a unit cell of dimensions a = 5.827 (4) Å. Full-matrix least-squares refinement gave a final value of R(Fo2) = 0.103 for 71 unique reflections with Fo2 > σ(Fo2). The molecular structure consists of monomeric Hf(BH4)4 units having rigorously Td symmetry and tridentate tetrahydroborate coordination. Important bond distances are Hf-B = 2.281 (8) Å, Hf-H(bridging) = 2.130 (9) Å, B-H(bridging) = 1.235 (10) Å, and B-H(terminal) = 1.150 (19) Å. Important bond angles are Hf-H(bridging)-B = 80.6 (6)°, H(bridging)-B-H(bridging) = 105.8 (6)°, and H(bridging)-B-H(terminal) = 112.9 (10)°. It is seen that the internal BH4- metrical parameters do not differ significantly from those in Hf(CH3C5H4)2(BH4) 2) in which the tetrahydroborate ligands are coordinated in an unsymmetrical bidentate fashion. However, Hf-B is 0.27 (1) Å longer and Hf-H(bridging, average) 0.035 (9) Å shorter in the latter molecule.

AB - This paper reports the molecular structure of the transition-metal tetrahydroborate complex Hf(BH4)4 by single-crystal neutron diffraction at 110 K. The compound crystallizes in the cubic space group P43m (Td1, No. 215) with a unit cell of dimensions a = 5.827 (4) Å. Full-matrix least-squares refinement gave a final value of R(Fo2) = 0.103 for 71 unique reflections with Fo2 > σ(Fo2). The molecular structure consists of monomeric Hf(BH4)4 units having rigorously Td symmetry and tridentate tetrahydroborate coordination. Important bond distances are Hf-B = 2.281 (8) Å, Hf-H(bridging) = 2.130 (9) Å, B-H(bridging) = 1.235 (10) Å, and B-H(terminal) = 1.150 (19) Å. Important bond angles are Hf-H(bridging)-B = 80.6 (6)°, H(bridging)-B-H(bridging) = 105.8 (6)°, and H(bridging)-B-H(terminal) = 112.9 (10)°. It is seen that the internal BH4- metrical parameters do not differ significantly from those in Hf(CH3C5H4)2(BH4) 2) in which the tetrahydroborate ligands are coordinated in an unsymmetrical bidentate fashion. However, Hf-B is 0.27 (1) Å longer and Hf-H(bridging, average) 0.035 (9) Å shorter in the latter molecule.

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