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The monoclinic form of di-?-aqua-bis-[diaqua-bis-(thio-cyanato-?N)iron(II)]-1,4-bis-(4H-1,2,4-triazol-4-yl)benzene (1/3).

ABSTRACT: The title complex, [Fe(2)(NCS)(4)(H(2)O)(6)]·3C(10)H(8)N(6), comprises two Fe(II) atoms octahedrally coordinated and bridged by two aqua O atoms that straddle a crystallographic inversion center, forming a quadrilateral core. The water ligands of the core are involved in hydrogen bonds with the triazole N atoms of the organic mol-ecules, which generates a layer motif in the ab plane. There are ?-? stacking inter-actions between benzene rings of 3.490?(6)?Å, and between triazole rings of 3.543?(8) and 3.734?(7)?Å in neighboring layers, forming a three-dimensional network.

SUBMITTER: Liu YY

PROVIDER: S-EPMC3414108 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

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The monoclinic form of di-μ-aqua-bis-[diaqua-bis-(thio-cyanato-κN)iron(II)]-1,4-bis-(4H-1,2,4-triazol-4-yl)benzene (1/3).

Liu Yuan-Yuan YY Yang Pan P Ding Bin B

Acta crystallographica. Section E, Structure reports online 20120710 Pt 8

The title complex, [Fe(2)(NCS)(4)(H(2)O)(6)]·3C(10)H(8)N(6), comprises two Fe(II) atoms octahedrally coordinated and bridged by two aqua O atoms that straddle a crystallographic inversion center, forming a quadrilateral core. The water ligands of the core are involved in hydrogen bonds with the triazole N atoms of the organic mol-ecules, which generates a layer motif in the ab plane. There are π-π stacking inter-actions between benzene rings of 3.490 (6) Å, and between triazole rings of 3.543 (8 ...[more]

PMID: 22904715

Similar Datasets

The triclinic form of di-?-aqua-bis-[diaqua-bis-(thio-cyanato-?N)iron(II)]-1,4-bis-(4H-1,2,4-triazol-4-yl)benzene (1/3).

Project description:In the title compound, [Fe(2)(NCS)(4)(H(2)O)(6)]·3C(10)H(8)N(6), the centrosymmetric dinuclear complex contains two Fe(II) ions bridged by two aqua ligand O atoms, forming a four-membered ring. The slightly distorted octa-hedral coordination environment of the two Fe(II) ions is completed by two monodentate aqua ligands and two thio-cyanate ligands. One of the 1,4-bis-(4H-1,2,4-triazol-4-yl)benzene mol-ecules lies across an inversion center. In the crystal, O-H?N hydrogen bonds connect the components, forming a two-dimensional network parallel to (011). In addition, ?-? stacking inter-actions involving the benzene and triazole rings, with centroid-centroid distances in the range 3.502?(5)-3.787?(6)?Å, connect the two-dimensional hydrogen-bonded network into a three-dimensional network.

| S-EPMC3414109 | biostudies-literature

Bis(?-3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N:N)bis-[bis-(thio-cyanato-?N)zinc]-bis-(3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N)bis-(thio-cyanato-?N)zinc (1/2).

Project description:In the crystal structure of the title 1:2 adduct, [Zn(2)(NCS)(4)(C(4)H(8)N(4))(2)]·2[Zn(NCS)(2)(C(4)H(8)N(4))(2)] or (Ia)·2(Ib), each Zn(II) atom is coordinated in a distorted tetra-hedral geometry by four N atoms from two triazole rings of two 4-amino-3,5-dimethyl-1,2,4-triazole (admt) ligands and two NCS(-) ligands. In (Ia), double N(1):N(2)-bridging admt ligands connect two Zn(II) atoms, forming a dimer with a Zn(2)(admt)(2) six-membered metallacycle located on a crystallographic inversion center. In (Ib), the admt ligands exhibit monodentate N(1)-coordination modes. Weak N-H?N, N-H?S and C-H?S hydrogen bonds play an important role in the inter-molecular packing. The S and C atoms of two thiocyanato ligands are disordered over two sets of sites in ratios of 0.57?(3):0.43?(3) and 0.63?(3):0.37?(3), respectively.

| S-EPMC3212172 | biostudies-literature

Diaqua-bis-[2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine-?N(2)]bis-(seleno-cyanato-?N)cobalt(II).

Project description:In the title compound, [Co(NCSe)(2)(C(9)H(7)N(7))(2)(H(2)O)(2)], the Co(2+) cation is coordinated by two seleno-cyanate anions, two 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligands and two water mol-ecules within a slightly distorted N(4)O(2) octa-hedron. The asymmetric unit consists of one Co(2+) cation, which is located on a center of inversion, as well as one seleno-cyanate anion, one 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligand and one water mol-ecule in general positions. Inter-molecular O-H?N hydrogen bonds join the complex mol-ecules into layers parallel to the bc plane. The layers are linked by C-H?N and C-H?Se hydrogen bonds into a three-dimensional supra-molecular architecture.

| S-EPMC3414148 | biostudies-literature

1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate.

Project description:The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2?(2)°. The water mol-ecules form O-H?N hydrogen bonds with N-atom acceptors of the triazole rings. C-H?N hydrogen bonds are also observed, giving a three-dimensional framework.

| S-EPMC3414318 | biostudies-literature

Diaquabis-(thio-cyanato-?N)bis[6-(4H-1,2,4-triazol-4-yl-?N(1))pyridin-2-amine]-cadmium.

Project description:In the title compound, [Cd(NCS)(2)(C(7)H(7)N(5))(2)(H(2)O)(2)], the Cd(II) cation lies on an inversion center and is coordinated by the N atoms of two thiocyanate anions, by N atoms of two 6-(4H-1,2,4-triazol-4-yl)pyridin-2-amine ligands and by the O atoms of two water molecules in a distorted N(4)O(2) octa-hedral geometry. The dihedral angle between the triazole and pyridine rings is 23.15?(12)°. In the crystal, mol-ecules are linked by N-H?N and O-H?S hydrogen bonds. Offset ?-? stacking between parallel pyridine rings of adjacent mol-ecules is also observed, the centroid-centroid distance being 3.6319?(14)?Å.

| S-EPMC3414147 | biostudies-literature

Di-μ-aqua-bis-[diaqua-bis(thio-cyanato-κN)iron(II)] 4-(4-chloro-phen-yl)-1,2,4-triazole hexa-solvate.

Project description:The title complex, [Fe(2)(NCS)(4)(H(2)O)(6)]·6C(8)H(6)ClN(3), comprises two distorted octa-hedral iron(II) centers straddling a crystallographic inversion center and bridged by two aqua O atoms to form a quadrilateral core. The aqua O atom of the core is involved in hydrogen bonds with the triazole N atoms of the solvent mol-ecules, generating one-dimensional ladder motifs, and three inter-molecular C-H⋯S hydrogen bonds, forming a three-dimensional hydrogen-bonding network.

| S-EPMC2961922 | biostudies-literature

Diaqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-?O,O']nickel(II).

Project description:In the title compound, [Ni(C(9)H(6)N(3)O(2))(2)(H(2)O)(2)], the Ni(II) atom lies on a twofold rotation axis and is six-coordinated by two bidentate chelating 4-(1,2,4-triazol-4-yl)benzoate ligands and two water mol-ecules in a distorted octa-hedral geometry. Inter-molecular O-H?N hydrogen bonds link the complex mol-ecules into a two-dimensional network parallel to (010).

| S-EPMC3120528 | biostudies-literature

Bis[4-(4-methoxy-phen-yl)-4H-1,2,4-triazole-κN]bis-(thio-cyanato-κN)zinc(II).

Project description:In the title complex, [Zn(NCS)(2)(C(9)H(9)N(3)O)(2)], the Zn(II) ion is coordinated by two N atoms from the NCS(-) anions and two N atoms from two 4-(4-methoxy-phen-yl)-4H-1,2,4-triazole ligands in a slightly distorted tetra-hedral geometry. Three inter-molecular weak hydrogen-bonding contacts of the types C-H⋯N, C-H⋯S and C-H⋯O are observed in the crystal structure.

| S-EPMC2961330 | biostudies-literature

Bis(4H-1,2,4-triazol-3-yl)disulfane.

Project description:The title compound, C(4)H(4)N(6)S(2), was synthesized by the reaction of 3-mercapto-1H-1,2,4-triazole with sodium hydrox-ide in ethanol. The mol-ecule possesses a crystallographically imposed twofold axis. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC2915304 | biostudies-literature

catena-Poly[[[bis-(thio-cyanato-?N)zinc]bis-[?-1,3,5-tris-(1H-1,2,4-triazol-1-yl-meth-yl)benzene-?(2)N(4):N(4')]] mono-hydrate].

Project description:In the title complex, {[Zn(NCS)(2)(C(15)H(15)N(9))(2)]·H(2)O}(n), the Zn(II) ion is located on an inversion centre and is six-coordinated in a distorted octa-hedral geometry, coordinated by N atoms from four bridging 1,3,5-tris-(1,2,4-triazol-1-ylmeth-yl)benzene (ttmb) ligands and two terminal SCN(-) counter-anions. Two of the three triazol groups in each ttmb ligand link the Zn(II) atoms, forming a looped-chain structure along [0-11]. The lattice water molecule shows half-occupancy due to disorder around an inversion centre.

| S-EPMC3470170 | biostudies-literature

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