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Crystal structure of tetra-kis-(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato)hafnium(IV).

ABSTRACT: The crystal structure of the title compound, [Hf(C5HF6O2)4], has been determined. The asymmetric unit contains two Hf(hfac)4 mol-ecules (hfac = 1,1,1,5,5,5-hexa-fluoro-acetyl-acetonate); both are located on general positions and have identical structures apart from the disorder involving three CF3 groups in one of the two mol-ecules. The mol-ecules of Hf(hfac)4 are arranged in layers that are parallel to the ab plane, and the coordination geometry of each hafnium(IV) center is a distorted square anti-prism. An inter-esting aspect of the structure is that the hfac ligands are arranged so that the Hf(hfac)4 mol-ecules have idealized 2 point symmetry, in which two of the hfac groups bridge between the two squares. Although all other M(β-diketonate)4 compounds of Hf (and Zr) also have square-anti-prismatic geometries; in almost all of them the ligands are arranged so that the mol-ecules have 222 point symmetry (in which none of the hfac ligands bridges between the two squares). The factors that favor one structure over another are not clear.

SUBMITTER: Schwandt WF

PROVIDER: S-EPMC6072989 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Di-?-hydroxido-bis[tris(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato-?O,O')hafnium(IV)] acetone solvate.

Project description:The binuclear title compound, [Hf(2)(C(5)HF(6)O(2))(6)(OH)(2)]·C(3)H(6)O, contains an Hf(IV) atom which is eight coordinated and surrounded by three chelating ?-diketonato 1,1,1,5,5,5-hexa-fluoro-acetyl-acetonate (hfaa) ligands and two bridging OH groups situated on a twofold rotation axis. The HfO(8) coordination polyhedron shows a slightly distorted Archimedean square anti-prismatic coordination with average Hf-O, C-O, C-C(Me) distances of 2.19?(2), 1.26?(2) and 1.49?(2)?Å, respectively, and an O-Hf-O bite angle of 75.3?(5)°. Weak O-H?O hydrogen bonding inter-actions are observed between one of the bridging hydr-oxy groups and the disordered solvent mol-ecule.

| S-EPMC2971352 | biostudies-literature

Tetra-ethyl-ammonium tetra-kis-(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato)terbate(III).

Project description:The title compound, (C(8)H(20)N)[Tb(C(5)HF(6)O(2))(4)], is a tetrakis ?-diketonate complex of hexa-fluoro-acetyl-acetone with terbium(III), and tetra-ethyl-ammonium as the counter-ion. This compound shows typical green terbium(III) luminescence upon excitation at about 335?nm. The coordination geometry around the Tb(III) atom is a slightly distorted square anti-prism. One hexa-fluoro-acetyl-acetone ligand has a disordered CF(3) group [occupancies of 0.575?(4) and 0.425?(4)]. A three-dimensional network is built up by linkage of Tb(III) complexes via C-H?F inter-actions.

| S-EPMC3274855 | biostudies-other

Tetra-kis(1,1,1-trifluoro-acetyl-acetonato-?O,O')hafnium(IV) toluene disolvate.

Project description:In the title compound, [Hf(C(5)H(4)F(3)O(2))(4)]·2C(7)H(8), the Hf(IV) atom, lying on a twofold rotation axis, is coordinated by eight O atoms from four 1,1,1-trifluoro-acetyl-acetonate ligands with an average Hf-O distance of 2.173?(1)?Å and O-Hf-O bite angles of 75.69?(5) and 75.54?(5)°. The coordination polyhedron shows a slightly distorted Archimedean square antiprismatic geometry. The asymmetric unit contains a toluene solvent mol-ecule. The crystal structure involves C-H?.F hydrogen bonds.

| S-EPMC2961404 | biostudies-literature

Tetra-kis(1,1,1-trifluoro-acetyl-acetonato-?O,O')zirconium(IV) toluene solvate.

Project description:In the title compound, [Zr(C(5)H(4)F(3)O(2))(4)]·C(7)H(8), the Zr atom is in a square-anti-prismatic coordination geometry that comprises four O,O'-bidentate trifluoro-acetyl-acetonate ligands. The O-Zr-O bite angles of the acetonate ligands range from 75.27?(5) to 75.41?(5)°. The Zr atom is located on a twofold rotation axis.

| S-EPMC2961572 | biostudies-literature

Aqua-bis-(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato)[4'-(4-pyrid-yl)-2,2':6',2''-terpyridine]-ytterbium(III) chloride methanol monosolvate monohydrate.

Project description:The title compound, [Yb(C(5)HF(6)O(2))(2)(C(20)H(14)N(4))(H(2)O)]Cl·CH(3)OH·H(2)O, adopts an eight-coordinated geometry around the Yb(III) atom consisting of a 4'-(4-pyrid-yl)-2,2':6',2''-terpyridine (pytpy) ligand, two 1,1,1,5,5,5-hexa-fluoro-acetyl-acetonate (hfac) anions and an aqua ligand. In the solid state, the compound forms supra-molecular chains running along the b-axis via inter-molecular hydrogen bonds between the Yb-OH(2) unit and the N-atom donor of the 4-pyridyl pendant of pytpy, with an O?N distance of 2.686?(4)?Å. A chloride counter-anion and lattice methanol and water solvent mol-ecules occupy a hydro-philic columnar space along the coordination chains. O-H?Cl hydrogen bonds occur. The two water molecules and the four trifluoromethyl groups are disordered over two sets of sites, each with different occupancy ratios.

| S-EPMC3254304 | biostudies-literature

Tetra-kis(1,3-diphenyl-propane-1,3-dionato)hafnium(IV).

Project description:In the title compound, [Hf(C(15)H(11)O(2))(4)], the Hf(IV) atom is coordinated by four 1,3-diphenyl-propane-1,3-dionato ligands with an average Hf-O distance of 2.17?(3)?Å and O-Hf-O bite angles varying from 74.5?(1) to 75.02?(9)°. The coordination polyhedron shows a slightly distorted Archimedean square-anti-prismatic geometry. The crystal packing is stabilized by weak C-H?O inter-actions.

| S-EPMC3008122 | biostudies-literature

cyclo-Tetra-?-oxido-tetra-kis-[(acetyl-acetonato-?O,O')bis-(ethano-lato-?O)niobium(V)].

Project description:The asymmetric unit of the title tetra-nuclear niobium(V) compound, [Nb(4)(C(2)H(5)O)(8)(C(5)H(7)O(2))(4)O(4)], contains two Nb(V) atoms, two bridging O atoms, two acetyl-acetonate and four ethano-late ligands. Each Nb(V) atom is six-coordinated by the bridging O atoms, two ethano-late and one chelating acetyl-acetonate ligands. The Nb-O distances vary between 1.817?(2) and 2.201?(2)?Å and the O-Nb-O angles vary between 78.88?(8) and 102.78?(9)°, illustrating the significant distortion from ideal ocahedral geometry. The rest of the tetra-nuclear unit is generated through an inversion centre. The C atoms of two of the ethano-late mol-ecules are disordered over two sites [occupancy ratio 0.601?(12):0.399?(12)].

| S-EPMC3238602 | biostudies-literature

Tetra-kis(8-quinolinolato-?N,O)hafnium(IV) dimethyl-formamide solvate monohydrate.

Project description:In the title compound, [Hf(C(9)H(6)NO)]·C(3)H(7)NO·H(2)O, the hafnium(IV) atom is coordinated by four 8-quinolinolate (Ox) ligands, forming a slightly distorted square-anti-prismatic coordination polyhedron. The crystal packing is controlled by O-H?O and C-H?O hydrogen-bonding inter-actions and ?-? inter-actions between quinoline ligands of neighbouring mol-ecules. The inter-planar distances vary between 3.150?(1) and 3.251?(2)?Å, while centroid-centroid distances vary from 3.589?(1) to 4.1531?(1)?Å.

| S-EPMC2979151 | biostudies-literature

Tetra-kis(4-chloro-anilinium) hexa-chlorido-stannate(IV) dichloride.

Project description:The asymmetric unit of the title compound, (C(6)H(7)ClN)(4)[SnCl(6)]Cl(2), comprises two 4-chloro-anilinium cations, half of an [SnCl(6)](2-) anion and a Cl(-) anion. The Sn(IV) atom, located on a special position on a twofold rotation axis, exhibits an octa-hedral environment. In the crystal, mol-ecules are linked by N-H?Cl hydrogen bonds between the 4-chloro-anilinium cations, [SnCl(6)](2-) anions and Cl(-) anions.

| S-EPMC3379112 | biostudies-literature

Di-?-hydroxido-bis-[tris-(4,4,4-trifluoro-1-phenyl-acetyl-acetonato-?O,O')hafnium(IV)] dimethyl-formamide disolvate.

Project description:The binuclear molecule of the title compound, [Hf(2)(C(10)H(6)F(3)O(2))(6)(OH)(2)]·2C(3)H(7)NO, lies across an inversion centre and contains a Hf(IV) atom which is eight-coordinated and surrounded by three chelating ?-diketonato tris-(4,4,4-trifluoro-1-phenyl-acetyl-acetonate (tfba(-)) ligands and two bridging OH(-) groups in a distorted square-anti-prismatic geometry. The Hf-O bond lengths vary from 2.073?(2) to 2.244?(2)?Å and the O-Hf-O bite angles vary from 73.49?(9) to 75.60?(9)°. Weak O-H?O hydrogen-bonding inter-actions are observed between the bridging hy-droxy groups and the dimethylformamide solvent mol-ecules. The unit cell contains solvent-accessible voids of 131?Å(3), but the residual electron density in the difference Fourier map suggests no solvent mol-ecule occupies this void.

| S-EPMC3238724 | biostudies-literature

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