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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

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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

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

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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-[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).

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1,4-Bis(5-methyl-1H-1,2,4-triazol-3-yl)benzene tetra-hydrate.

Project description:In the title compound, C(12)H(12)N(6)·4H(2)O, the two triazole rings adopt a cis configuration with a crystallographic twofold axis passing through the central benzene group. The benzene and triazole rings are almost coplanar with a dihedral angle of 5.5?(1)°. In the crystal, water mol-ecules are joined together by OW-H?OW hydrogen bonds to form a one-dimensional zigzag chain. These water chains are further connected to the organic mol-ecule, forming a three-dimensional network by inter-molecular OW-H?N and N-H?OW hydrogen bonds. Moreover, ?-? stacking inter-actions between triazole rings [centroid-centroid distances = 3.667?(1)-3.731?(1)?Å] are observed. One of the water mol-ecules shows one of the H atoms to be disordered over two positions.

| S-EPMC3089122 | 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

[?-1,4-Bis(1,2,4-triazol-1-ylmeth-yl)benzene]-bis-[aqua-(pyridine-2,6-dicarboxyl-ato)copper(II)] monohydrate.

Project description:The title compound, [Cu(2)(C(7)H(3)NO(4))(2)(C(12)H(12)N(6))(H(2)O)(2)]·H(2)O, displays a discrete dinuclear structure, in which the central Cu(II) atom is five-coordinated in a distorted square-based pyramidal coordination geometry and the flexible ligand 1,4-bis-(1,2,4-triazol-1-ylmeth-yl)benzene adopts a bis-monodentate bridging mode linking the Cu(II) atoms. It is further assembled by O-H?O hydrogen-bond inter-actions involving both the coordinated and uncoordinated water molecules. The latter exhibits half-occupancy.

| S-EPMC3151849 | biostudies-other

Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-?N]manganese(II) deca-hydrate.

Project description:In the title compound, [Mn(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·10H(2)O, the Mn(II) ion is coordinated by two N atoms from two 4-(4H-1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules in a distorted octa-hedral geometry. The Mn(II) ion and two coordinated water mol-ecules lie on a twofold rotation axis. The water mol-ecules are involved in O-H?N and O-H?O hydrogen bonds with the triazole N atoms and carboxyl-ate O atoms, yielding a three-dimensional supra-molecular network. ?-? inter-actions between the benzene rings [centroid-centroid distance = 3.836?(9)?Å] are observed.

| S-EPMC3212150 | biostudies-literature

Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-?N]nickel(II) deca-hydrate.

Project description:In the title compound, [Ni(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·10H(2)O, the Ni(II) ion lies on a twofold rotation axis and displays a slightly distorted octa-hedral geometry defined by two N atoms from two monodentate 4-(1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules, two of which also lie on the twofold rotation axis. In the crystal, the complex mol-ecules and uncoordinated water mol-ecules are linked via inter-molecular O-H?N and O-H?O hydrogen bonds, forming a three-dimensional supra-molecular network. ?-? inter-actions between the benzene rings provide additional stability of the crystal packing [centroid-centroid distance = 3.792?(2)?Å].

| S-EPMC3254290 | biostudies-literature

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