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Tris(1,10-phenanthroline-?(2) N,N')iron(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) hemihydrate.

ABSTRACT: In the title hydrated mol-ecular salt, [Fe(C12H8N2)3](C9H5N4O)2·0.5H2O, the water mol-ecule site is half-occupied. The Fe-N bond lengths within the octa-hedral tris-chelate [Fe(phen)3](2+) ion (phen is 1,10-phenantroline) are indicative of a low-spin d(6) electronic configuration for the metal ion. The C-N, C-C and C-O bond lengths in the polynitrile anions indicate extensive electronic delocalization. In the crystal, the components are linked through O-H?N hydrogen bonds, forming [100] chains, as well as through Coulombic inter-actions.

SUBMITTER: Setifi Z

PROVIDER: S-EPMC3588335 | biostudies-other | 2013 Jan

REPOSITORIES: biostudies-other

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Tris(1,10-phenanthroline-κ(2) N,N')iron(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) hemihydrate.

Setifi Zouaoui Z Setifi Fatima F Ng Seik Weng SW Oudahmane Abdelghani A El-Ghozzi Malika M Avignant Daniel D

Acta crystallographica. Section E, Structure reports online 20121205 Pt 1

In the title hydrated mol-ecular salt, [Fe(C12H8N2)3](C9H5N4O)2·0.5H2O, the water mol-ecule site is half-occupied. The Fe-N bond lengths within the octa-hedral tris-chelate [Fe(phen)3](2+) ion (phen is 1,10-phenantroline) are indicative of a low-spin d(6) electronic configuration for the metal ion. The C-N, C-C and C-O bond lengths in the polynitrile anions indicate extensive electronic delocalization. In the crystal, the components are linked through O-H⋯N hydrogen bonds, forming [100] chains, ...[more]

PMID: 23476315

Similar Datasets

Crystal structure of tris-(2,2'-bi-pyridine)-cobalt(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide).

Project description:In the title compound, [Co(C10H8N2)3](C9H5N4O)2, the tris-(2,2'-bi-pyridine)-cobalt(II) dication lies across a twofold rotation axes in the space group C2/c. The N atoms of the three bi-pyridine ligands form a distorted octa-hedron around the cobalt ion. All the N atoms of the polynitrile 1,1,3,3-tetra-cyano-2-eth-oxy-propenide anions participate in C-H?N hydrogen bonds ensuring crystal cohesion and forming a three-dimensional structure. The structure is further stabilized by C-H??(cation) and anion??(cation) inter-actions.

| S-EPMC6362655 | biostudies-literature

Crystal structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) trihydrate.

Project description:The title hydrated salt, C30H26N62+·2C9H5N4O-·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N-H⋯N and N⋯H-N. The water mol-ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C-H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

| S-EPMC5120698 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of tris-(2,2'-bi-pyridine)-nickel(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) dihydrate.

Project description:The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O-H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C-H⋯π(cation) inter-actions involving the CH3 group. The inter-molecular inter-actions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

| S-EPMC6658966 | biostudies-literature

Bis(2,2'-bi-1H-imidazole)-copper(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide).

Project description:In the title compound, [Cu(C(6)H(6)N(4))(2)](C(9)H(5)N(4)O)(2), the Cu(2+) ion (site symmetry ) is coordinated by two N,N'-bidentate 2,2'-biimidazole (H(2)biim) ligands, generating a square-planar CuN(4) geometry. The dihedral angle between the aromatic rings in the ligand is 0.70?(9)°. In the polynitrile 1,1,3,3-tetra-cyano-2-eth-oxy-propenide (tcnoet) anion, the C-N, C-C and C-O bond lengths indicate extensive electronic delocalization. An alternative description for the metal-ion geometry is an extremely distorted CuN(6) octa-hedron, with two N-bonded tcnoet anions completing the coordination. In the crystal, the components are linked by N-H?N and C-H?N inter-actions.

| S-EPMC3007362 | biostudies-literature

Tris(1,10-phenanthroline)nickel(II) dichromate tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Ni(C(12)H(8)N(2))(3)][Cr(2)O(7)]·4H(2)O, contains one cation, one anion and four water mol-ecules, three of which are disordered over two sites with equal occupancies. In the cation, the metal centre is coordinated by six N atoms from three 1,10-phenanthroline ligands in a distorted octa-hedral geometry. The [Cr(2)O(7)](2-) anion exhibits a staggered conformation. The crystal packing is stabilized by inter-molecular O-H?O hydrogen bonds and ?-? inter-actions, evidenced by short distances of 3.531?(5)?Å between the centroids of aromatic rings.

| S-EPMC2979795 | biostudies-literature

Tris(1,10-phenanthroline-?(2)N,N')iron(II) bis-[(1,10-phenanthroline-?(2)N,N')tetra-kis-(thio-cyanato-?N)chromate(III)] acetonitrile tris-olvate monohydrate.

Project description:Single crystals of the title heterometallic compound, [Fe(C(12)H(8)N(2))(3)][Cr(NCS)(4)(C(12)H(8)N(2))](2)·3CH(3)CN·H(2)O or [Fe(Cphen)(3)][Cr(NCS)(4)(phen)](2)·3CH(3)CN·H(2)O, were pre-pared using the one-pot open-air reaction of iron powder, Reineckes salt and 1,10-phenanthroline (phen) in acetonitrile. The asymetric unit consists of an [Fe(phen)(3)](2+) cation, two [Cr(phen)(NCS)(4)](-) anions, three acetonitrile solvent mol-ecules and a water mol-ecule. The Fe and Cr atoms both show a slightly distorted octa-hedral FeN(6) and CrN(6) coordination geometry with adjacent angles in the range 79.67?(12)-95.21?(12)°. No classical hydrogen bonding involving the water molecule is observed.

| S-EPMC3344293 | biostudies-literature

Tris(1,10-phenanthroline-?(2)N,N')iron(II) bis-(1,1-dicyano-2-eth-oxy-2-oxoethanide).

Project description:The title compound, [Fe(C(12)H(8)N(2))(3)](C(6)H(5)N(2)O(2))(2), consists of one [Fe(phen)(3)](2+) cation (phen = 1,10-phenanthroline) and two 1,1-dicyano-2-eth-oxy-2-oxoethanide anions. Five atoms of the anion are disordered over two positions [site occupancy = 0.521?(13) for the major component]. In the complex cation, the Fe(II) atom is coordinated by six N atoms from three phen ligands in a distorted octa-hedral geometry. Two intra-molecular C-H?N hydrogen bonds occur in the complex cation. The crystal structure is mainly stabilized by Coulombic inter-actions. Weak intermolecular C-H?N inter-actions are also observed.

| S-EPMC3393210 | biostudies-other

Tris[tris-(1,10-phenanthroline-?N,N')iron(II)] dodeca-tungstoferrate dihydrate.

Project description:The title compound, [Fe(C(12)H(8)N(2))(3)](3)[FeW(12)O(40)]·2H(2)O, was prepared under hydro-thermal conditions. The discrete Keggin-type [FeW(12)O(40)](6-) heteropolyoxoanion has threefold symmetry, with the Fe(II) atom located on the threefold rotation axis. The central FeO(4) tetra-hedron in the anion shares its O atoms with four W(3)O(13) trinuclear units, each of which is made up of three edge-shared WO(6) octa-hedral units. The Fe(II) atom in the complex cation, viz [Fe(phen)(3)](2+) (phen is 1,10-phen-anthroline), shows a slightly distorted octa-hedral geometry defined by six N atoms from three phen ligands. The polyoxoanions pack together with the cations, with the disordered water mol-ecules located in voids; the site occupancy factor for each water O atom is 0.33.

| S-EPMC2961299 | biostudies-literature

Tris(1,10-phenanthroline-?N,N')nickel(II) dinitrate tetra-hydrate.

Project description:In the title complex, [Ni(C(12)H(8)N(2))(3)](NO(3))(2)·4H(2)O, the Ni(II) ion is octa-hedrally coordinated by three bidentate 1,10-phenanthroline ligands, each forming a five-membered chelate ring. In the crystal, O-H?O and C-H?O hydrogen bonds are present between the complex cations, nitrate anions and water mol-ecules. O-H?O hydrogen bonds between the uncoord-inated water mol-ecules lead to the formation of a four-membered ring water cluster, with a planar configuration. There were an additional five grossly disordered water mol-ecules in the asymmetric unit, which were removed by the subroutine SQUEEZE; these were were excluded in the calculation of the molecular weight, etc. ?-? stacking inter-actions between the aromatic rings are also observed [centroid-centroid distances = 3.697?(2), 3.728?(2) and 3.761?(2)?Å].

| S-EPMC3238704 | biostudies-literature

Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate.

Project description:In the title compound, [MnCl(2)(C(14)H(12)N(2))]·0.5H(2)O, all of the non-H atoms apart from the Cl atom lie on a mirror plane and the methyl H atoms are disordered over two sites of equal occupancy about the mirror plane. The Mn(II) ion is coordinated in a distorted tetra-hedral environment by two N atoms of the phenanthroline ligand and two chloride ions. A half-occupancy solvent water mol-ecule lies on a mirror plane and close to an inversion center.

| S-EPMC2971941 | biostudies-literature

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