Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and magnetic properties of bis-[butyl-tris-(1H-pyrazol-1-yl)borato]iron(II).

ABSTRACT: The asymmetric unit of the title compound, [Fe(C₁₃H₁₈BN₆)₂], contains two half independent complex mol-ecules. In each complex, the Fe^II atom is located on an inversion center and is surrounded by two scorpionate ligand butyl-tris-(1H-pyrazol-1-yl)borate mol-ecules that coordinate to the iron(II) ion through the N atoms of the pyrazole groups. The two independent complex mol-ecules differ essentially in the conformation of the butyl substituents. In the crystal, the complex mol-ecules are linked by a series of C-H?? inter-actions, which generate a supra-molecular three-dimensional structure. At 120?K, the average Fe-N bond distance is 1.969?Å, indicating the low-spin state of the iron(II) atom, which does not change upon heating, as demonstrated by high-temperature magnetic susceptibility measurements.

SUBMITTER: Seredyuk M

PROVIDER: S-EPMC6727041 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure and magnetic properties of bis-[butyl-tris-(1H-pyrazol-1-yl)borato]iron(II).

Seredyuk Maksym M Znovjyak Kateryna K Fritsky Igor O IO Sliva Tatiana Y TY Slobodyanik Mykola S MS

Acta crystallographica. Section E, Crystallographic communications 20190820 Pt 9

The asymmetric unit of the title compound, [Fe(C13H18BN6)2], contains two half independent complex mol-ecules. In each complex, the FeII atom is located on an inversion center and is surrounded by two scorpionate ligand butyl-tris-(1H-pyrazol-1-yl)borate mol-ecules that coordinate to the iron(II) ion through the N atoms of the pyrazole groups. The two independent complex mol-ecules differ essentially in the conformation of the butyl s ...[more]

PMID: 31523459

Similar Datasets

A tetra-gonal polymorph of bis-[hydro-tris-(pyrazol-1-yl)borato]iron(II).

Project description:The title compound, [Fe(C(9)H(10)BN(6))(2)], is a polymorph of a compound reported previously [Oliver et al. (1980 ?). Inorg. Chem.19, 165-168]. In the previous report, the compound crystallized in the monoclinic space group P2(1)/c (Z = 4), whereas the crystal symmetry of the compound reported here is tetra-gonal (P4(2)/ncm, Z = 4). The mol-ecular structure is comprised of two hydro-tris-(1-pyrazol-yl)borate ligands (Tp(-)) and a central Fe(II) ion, which is coordinated by six pyrazole N atoms from two two Tp(-) ligands, yielding a distorted bipyramidal FeN(6) geometry. The complete molecule exhibits symmetry 2/m.

| S-EPMC3212124 | biostudies-literature

Crystal structure of bis-{(3,5-di-methyl-pyrazol-1-yl)di-hydro-[3-(pyridin-2-yl)pyrazol-1-yl]-borato}iron(II).

Project description:The structure determination of [Fe(C13H15BN5)2] was undertaken as part of a project on the modification of the recently published spin-crossover (SCO) complex [Fe{H2B(pz)(pypz)}2] (pz = pyrazole, pypz = pyridyl-pyrazole). To this end, a new ligand was synthesized in which two additional methyl groups are present. Its reaction with iron tri-fluoro-methane-sulfonate led to a pure sample of the title compound, as proven by X-ray powder diffraction. The asymmetric unit consists of one complex mol-ecule in a general position. The FeII atom is coordinated by two tridentate N-binding {H2B(3,5-(CH3)2-pz)(pypz)}- ligands. The Fe-N bond lengths range between 2.1222?(13) and 2.3255?(15)?Å, compatible with FeII in the high-spin state, which was also confirmed by magnetic measurements. Other than a very weak C-H?N non-classical hydrogen bond linking individual mol-ecules into rows extending parallel to [010], there are no remarkable inter-molecular inter-actions.

| S-EPMC7405558 | biostudies-literature

[Tris(3,5-diphenyl-pyrazol-yl)hydro-borato]nickel(II) bromide.

Project description:In the title tris-(pyrazol-yl)borate (Tp(Ph2)) complex, [NiBr(C(45)H(34)BN(6))], the Ni, Br and B atoms lie on a crystallographic threefold axis and a distorted NiN(3)Br tetra-hedral geometry arises for the metal ion. In the crystal, C-H?(C=C) and C-H?? inter-actions help to establish the polar crystal packing.

| S-EPMC2969450 | biostudies-literature

(4-tert-Butyl-pyridine)-chlorido[hydro-tris-(3,5-dimethyl-pyrazol-1-yl)borato]nitro-sylmolybdenum(I) dichloro-methane monosolvate.

Project description:In the title compound, [Mo(C(15)H(22)BN(6))Cl(NO)(C(9)H(13)N)]·CH(2)Cl(2), the Mo(I) atom adopts a distorted MoClN(5) octa-hedral geometry with the hydro-tris-(3,5-dimethyl-pyrazol-yl)borate anion in an N,N',N''-tridentate tripodal (facial) coordination mode. A 4-tert-butyl-pyrine ligand, chloride anion and a nitrosyl cation complement the coodination of the Mo(I) atom and an intra-molecular C-H?Cl hydrogen bond helps to stabilize the configuration of the complex mol-ecule. The packing is stabilized by an inter-molecular C-H?Cl hydrogen bond involving the complex mol-ecule and the CH(2)Cl(2) solvent mol-ecule.

| S-EPMC3011577 | biostudies-literature

Bis[bis-(3,5-dimethyl-1H-pyrazol-1-yl)-borato]cobalt(II).

Project description:The asymmetric unit of the title compound, [Co(C(10)H(16)BN(4))(2)], comprises one unit of the complex. The geometry around the Co(II) ion is a distorted tetra-hedron. The dihedral angles between the pyrazole rings in the two ligands are 47.19 (15) and 47.20 (16)°, while that between the coordination planes is 79.77 (7)°.

| S-EPMC3151970 | biostudies-literature

{Bis[5-methyl-3-(trifluoro-meth-yl)pyrazol-1-yl]borato}{tris-[5-methyl-3-(trifluoro-meth-yl)pyrazol-1-yl]borato}cobalt(II): a structure containing a B-H?Co agostic inter-action.

Project description:The title compound, [Co(C(10)H(10)BF(6)N(4))(C(15)H(13)BF(9)N(6))], is a neutral Co(II) complex which contains one each of the anionic ligands, bis-(3-trifluoro-methyl-5-methyl-pyrazol-1-yl)borate (Bp) and tris-(3-trifluoro-methyl-5-methyl-pyrazol-1-yl)borate (Tp). A distorted octa-hedral coordination geometry results from ligation of an H atom, which is part of an agostic B-H?Co inter-action (H?Co = 2.17?Å), and by five imine N atoms, two from a Bp ligand and three from a Tp ligand. In the crystal, mol-ecules form layers parallel to the (10) planes, and the layers are linked along the a axis by C-H?F hydrogen bonds. An intra-molecular C-H?F inter-action also occurs.

| S-EPMC2979213 | biostudies-literature

Bis[tris(3-tert-butyl-5-methyl-pyrazol-1-yl)hydridoborato]ytterbium(II) toluene solvate.

Project description:In the title compound, [Yb(C(24)H(40)BN(6))(2)]·C(7)H(8), the Yb atom is coordinated by two tris(3-tert-butyl-5-methyl-pyrazol-1-yl)hydridoborate [Tp(tBu,Me)] ligands. One ligand binds in the ?(3) mode, throuh three N atoms of the pyrazolyl rings, the other ligand coordinates through two N atoms of the pyrazolyl rings and the H atom attached to the central B via an agostic-type inter-action through the B-H group of the second Tp(tBu,Me) ligand, giving an overall distorted octa-hedral geometry. One of the tert-butyl groups is disordered over two sites, with occupancies of 0.65 and 0.35.

| S-EPMC2969540 | biostudies-literature

Crystal structure of bis(5-bromo-1,10-phenanthroline-?2 N,N')bis-[di-hydro-bis-(pyrazol-1-yl)borato-?2 N 2,N 2']iron(II) toluene disolvate.

Project description:The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octa-hedral FeII bis-(pyrazol-yl)borate complexes. In the course of these investigations, the compound [Fe(C6H8BN4)2(C12H7BrN2)] was synthesized, for which magnetic measurements revealed an incomplete spin-crossover behaviour. Crystallization of this compound from toluene led to the formation of crystals of the toluene disolvate, [Fe(C6H8N4B)2(C12H7N2Br)]·2C7H8. Its asymmetric unit comprises two discrete metal complex mol-ecules and two toluene solvent mol-ecules. One of the latter is severely disordered and its contribution to the diffracted intensities was removed using the SQUEEZE routine [Spek (2015 ?). Acta Cryst. C71, 9-18]. In each complex mol-ecule, the FeII cation is coordinated by the two N atoms of a 5-bromo-1,10-phenanthroline ligand and by two pairs of N atoms of chelating di-hydro-bis(pyrazol-1-yl)borate ligands in the form of a slightly distorted octa-hedron. The discrete complexes are arranged in columns along the a-axis direction with the toluene solvate mol-ecules located between the columns. The 5-bromo-1,10-phenanthroline ligands of neighbouring columns are approximately parallel and are slightly shifted relative to each other, indicating ?-? inter-actions.

| S-EPMC7405586 | biostudies-literature

Tris-{hydridotris(1-pyrazolyl)borato}actinide Complexes: Synthesis, Spectroscopy, Crystal Structure, Bonding Properties and Magnetic Behaviour.

Project description:The isostructural compounds of the trivalent actinides uranium, neptunium, plutonium, americium, and curium with the hydridotris(1-pyrazolyl)borato (Tp) ligand An[?3 -HB(N2 C3 H3 )3 ]3 (AnTp3 ) have been obtained through several synthetic routes. Structural, spectroscopic (absorption, infrared, laser fluorescence) and magnetic characterisation of the compounds were performed in combination with crystal field, density functional theory (DFT) and relativistic multiconfigurational calculations. The covalent bonding interactions were analysed in terms of the natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) models.

| S-EPMC7497007 | biostudies-literature

[1,1'-Bis(diphenyl-phosphino)ferrocene]carbon-yl[dihydro-bis(pyrazol-1-yl)borato]hydridoruthenium(II) acetone solvate.

Project description:In the title compound, [FeRu(C(17)H(14)P)(2)(C(6)H(8)BN(4))H(CO)]·C(3)H(6)O, the Ru(II) ion is coordinated in a distorted octa-hedral environment involving a hydride ligand, a carbonyl ligand and two bidentate ligands. Of the two bidentate ligands, the bulky 1,1'-bis-(diphenyl-phosphino)ferrocene (dppf) ligand chelates with a larger bite angle of 101.90?(2)°, whereas the bite angle of the [H(2)Bpz(2)](-) ligand (pz = pyrazol-yl) is 85.67?(7)°. The latter ligand creates an RuN(4)B six-membered ring with a boat conformation, which puckers towards the site of the small hydride ligand. The hydride ligand is cis with respect to the carbonyl ligand and trans to one of the P atoms of the dppf ligand. In the crystal structure, there are weak inter-molecular C-H?O hydrogen bonds between complex mol-ecules and acetone solvent mol-ecules.

| S-EPMC2960072 | biostudies-literature