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Crystal structure at 100 K of bis-[1,2-bis-(di-phenyl-phosphan-yl)ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate): a possible negative thermal expansion mol-ecular material.

ABSTRACT: In the title salt, [Ni(C₂₆H₂₄P₂)₂](CF₃SO₃)₂ or [Ni(dppe)₂]²⁺·(OTf^-)₂ [dppe = 1,2-bis-(di-phenyl-phosphan-yl)ethane and OTf^- = tri-fluoro-methane-sulfonate], the Ni atom (site symmetry ) has a square-planar geometry with the bidentate ligands chelating the metal. As a result of the steric hindrance of the phenyl rings, the counter-ions are blocked from the metal coordination sphere. The dynamic disorder of the anion existing at 296 K is reduced at 100 K and based on these two temperatures, negative thermal expansion behaviour is observed.

SUBMITTER: Cano-Benitez CA

PROVIDER: S-EPMC6218916 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4,4'-Oxybis(2,6-di-methyl-pyridinium) bis-(tri-fluoro-methane-sulfonate).

Project description:In the asymmetric unit of the title salt, C14H18N2O(2+)·2CF3O3S(-), the components are linked by two N-H?O and one C-H?O hydrogen bonds. The dipyridinium salt demonstrates a skew conformation based upon C-O-C-C torsion angles of 61.5?(3) and 15.1?(4)°. A C-O-C angle of 119.3?(2)° and C-O bond distances of 1.364?(3) and 1.389?(3)?Å are consistent with other dipyridyl ethers. The planes of the pyridyl rings exhibit a twist angle of 67.89?(8)°. One of the tri-fluoro-methane-sulfonate ions shows disorder of the F atoms [in a 0.52?(7):0.48?(7) occupancy ratio] and an O atom [0.64?(8):0.36?(8) occupancy ratio]. In the crystal, the components are linked by C-H?O inter-actions, which form chains along [101].

| S-EPMC3884303 | biostudies-literature

Bis[1-meth-oxy-2,2,2-tris-(pyrazol-1-yl-?N (2))ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate) dihydrate.

Project description:In the title salt, [Ni(C12H14N6O)2](CF3SO3)2·2H2O, the Ni(II) cation is located on an inversion centre and is coordinated by six N atoms from two tridentate 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane ligands in a distorted octa-hedral geometry. The Ni-N distances range from 2.0594?(12) to 2.0664?(12)?Å, intra-ligand N-Ni-N angles range from 84.59?(5) to 86.06?(5)°, and adjacent inter-ligand N-Ni-N angles range between 93.94?(5) and 95.41?(5)°. In the crystal, inversion-related pyrazole rings are ?-? stacked, with an inter-planar spacing of 3.4494?(18)?Å, forming chains that propagate parallel to the a-axis direction. Inter-molecular O-H?O hydrogen bonds are present between water mol-ecules and tri-fluoro-methane-sulfonate anions.

| S-EPMC3790345 | biostudies-other

Bis(isonicotinamide-κ<i>N</i>)silver(I) tri-fluoro-methane-sulfonate aceto-nitrile disolvate.

Project description:The central AgI atom of the title salt, [Ag(INAM)2](CF3SO3)·2CH3CN, where INAM is isonicotinamide (C6H6N2O), is twofold coordinated by the pyridine N atoms of two isonicotinamide ligands creating a slightly distorted linear mol-ecular geometry. The formation of polymeric chains {[Ag(INAM)2]+} n , held together by discrete hydrogen bonds through the amide group of the INAM ligand leaves voids for non-coordinating aceto-nitrile mol-ecules that inter-act the silver metal center via regium bonds.

| S-EPMC9462304 | biostudies-literature

{?-Bis(1-methyl-imidazol-2-yl)methane-?N:N}bis-{[(1-methyl-imidazol-2-yl)methane-?N,N]copper(I)} bis-(tri-fluoro-methane-sulfonate).

Project description:The title compound, [Cu(2)(C(9)H(12)N(4))(3)](CF(3)SO(3))(2), contains two Cu(I) ions, three bis-(1-methyl-imidazol-2-yl)methane (Me(2)BIM) ligands, and two trifluoromethanesulfonate anions in the asymmetric unit. Each Cu(I) ion has a distorted trigonal-planar geometry and is coordinated by two N atoms from the Me(2)BIM ligand and another N atom from the Me(2)BIM that acts as a bridging ligand, another N atom of the bridging Me(2)BIM being linked to the second Cu(I) ion. The imidazole rings of Me(2)BIM form intra-molecular ?-? stacking inter-actions [centroid-centroid distances = 3.445?(2) and 3.547?(2)?Å].

| S-EPMC2971412 | biostudies-literature

Bis[1-meth-oxy-2,2,2-tris-(pyrazol-1-yl-?N (2))ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate) methanol disolvate.

Project description:In the title salt, [Ni(C12H14N6O)2](CF3SO3)2·2CH3OH, the Ni(II) ion is coordinated by six N atoms from two tridentate 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane ligands in a distorted octa-hedral geometry. The Ni(II) ion is situated on an inversion centre. The Ni-N distances range from 2.0589?(19) to 2.0757?(19)?Å, intra-ligand N-Ni-N angles range from 84.50?(8) to 85.15?(8)°, and adjacent inter-ligand N-Ni-N angles range between 94.85?(8) and 95.50?(8)°. In the crystal, O-H?O hydrogen bonds between methanol solvent mol-ecules and tri-fluoro-methane-sulfonate anions are observed.

| S-EPMC3790348 | biostudies-other

Crystal structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate.

Project description:The solid-state structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate, C36H38BN4 +·CF3SO3 - or (Ph2B(MesIm)2OTf), is reported. Bis(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron (Ph2B(MesIm)2 + ) is a bulky ligand that crystallizes in the ortho-rhom-bic space group Pbcn. The asymmetric unit contains one Ph2B(MesIm)2 + cationic ligand and one tri-fluoro-methane-sulfonate anion that balances the positive charge of the ligand. The tetra-hedral geometry around the boron center is distorted as a result of the steric bulk of the phenyl groups. Weak inter-actions, such as ?-? stacking are present in the crystal structure.

| S-EPMC7199260 | biostudies-literature

(5-Fluoro-4'-methyl-biphenyl-3-yl)(2,4,6-tri-methyl-phen-yl)iodo-nium tri-fluoro-methane-sulfonate.

Project description:In the title mol-ecular salt, C22H21FI(+)·CF3SO3 (-), the dihedral angle between the rings of the biphenyl group is 65.6?(1)°. The ring of the mesitylene group is inclined to the fluoro-benzene ring at an angle of 86.1?(3)° and the C-I-C bond angle is 97.0?(2)°. In the crystal, extremely short I?O contacts of 2.862?(5) and 2.932?(5)?Å occur, due to the strong electrostatic inter-actions between the I atom and two adjacent tri-fluoro-methane-sulfonate counter-ions. There are also C-H?F and C-H?? inter-actions present: together with the I?O bonds, these result in a three-dimensional network.

| S-EPMC4011304 | biostudies-literature

(Glycol-κO,O')nitros-yl(η-penta-methyl-cyclo-penta-dien-yl)ruthenium(II) bis-(tri-fluoro-methane-sulfonate).

Project description:The title compound, [Ru(C(10)H(15))(NO)(HOCH(2)CH(2)OH)](CF(3)SO(3))(2), possesses a three-legged piano-stool geometry around the Ru atom, with an average Ru-O distance of 2.120 (6) Å and an Ru-N-O angle of 159.45 (14)°. The ethyl-eneglycol ligand forms a non-planar metallacyclic ring by chelating the Ru atom via the O atoms. The O⋯O distances of 2.554 (2) and 2.568 (2) Å are indicative of hydrogen bonding between coordinated ethyl-eneglycol and outer-sphere trifluoro-methane-sulfonate fragments. The crystal packing is stabilized by ionic forces and several CH(3)⋯·F (2.585 and 2.640 Å) and CH(3)⋯O inter-actions (2.391, 2.678, 2.694 and 2.699 Å) between the penta-methyl-cyclo-penta-dienyl ligand and trifluoro-methane-sulfonate anion. There is noticeable short inter-molecular contact [2.9039 (16) Å], between an O atom of the SO(3) group and a C atom of the penta-methyl-cyclo-penta-dienyl ligand.

| S-EPMC2960154 | biostudies-literature

Bis[μ-bis-(diphenyl-phosphan-yl)methane-κ(2)P:P']bis-[(isoquinoline-κN)silver(I)] bis-(trifluoro-methane-sulfonate)-isoquinoline (1/1).

Project description:The title complex, [Ag(2)(C(25)H(22)P(2))(2)(C(9)H(7)N)(2)](CF(3)SO(3))(2)·C(9)H(7)N, was prepared by the reaction of silver(I) trifluoro-methane-sulfonate with isoquinoline and bis-(diphenyl-phosphan-yl)methane (dppm). The dinuclear mol-ecule is located about a center of inversion and the Ag(I) atom is coordinated by two dppm P atoms and one isoquinoline N atom, forming an eight-membered metalla ring. In addition, in the asymmetric unit, there is a half-mol-ecule of isoquinoline located about a center of inversion. Since this mol-ecule does not possess this symmetry, for one position in the ring there is superposition of both a C atom of a C-H group and the isoquinoline N atom. In the structure, the Ag-P distances [2.4296 (9) and 2.4368 (9) Å] agree with the corresponding distances in related structures, while the Ag-N bond length [2.489 (3) Å] is slightly longer than that in related structures. On the other hand, the P-Ag-P angle [156.44 (3)°] is much larger than the corresponding angles in related structures. The trifluoro-methane-sulfonate anions do not coordinate to Ag(I) atoms. As is usually found for these anions, the -CF(3) group is disordered over two orientations [occupancies = 0.57 (12) and 0.43 (12)].

| S-EPMC3414098 | biostudies-literature

cis,cis,cis-(Acetato-κ(2) O,O')bis-[1,2-bis-(diphenyl-phosphan-yl)ethane-κ(2) P,P']ruthenium(II) 0.75-trifluoro-methane-sulfonate 0.25-chloride.

Project description:In the title Ru(II) carboxyl-ate compound, [Ru(C2H3O2)(C26H24P2)2](CF3O3S)0.75Cl0.25, the distorted tris-bidentate octa-hedral stereochemistry about the Ru(II) atom in the complex cation comprises four P-atom donors from two 1,2-bis-(diphenyl-phosphan-yl)ethane ligands [Ru-P = 2.2881 (13)-2.3791 (13) Å] and two O-atom donors from the acetate ligand [Ru-O = 2.191 (3) and 2.202 (3) Å]. The disordered counter-anions are located on the same site in the structure in a 3:1 ratio, the expanded formula comprising four complex cations, three trifluoro-methane-sulfonate anions and one chloride anion, with two such formula units in the unit cell.

| S-EPMC3629500 | biostudies-literature

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