Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Similar Datasets

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-κO,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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data