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

ABSTRACT: 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.

SUBMITTER: Liu YY

PROVIDER: S-EPMC3414147 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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

Liu Yuan-Yuan YY Yang Pan P Ding Bin B

Acta crystallographica. Section E, Structure reports online 20120721 Pt 8

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 π-π stacking betwee ...[more]

PMID: 22904754

Similar Datasets

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.

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3,5-Bis(4-meth-oxy-phen-yl)-4H-1,2,4-triazol-4-amine.

Project description:The title compound, C(16)H(16)N(4)O(2), crystallizes with two mol-ecules in the asymmetric unit, which are related by a non-crystallographic centre of inversion. The phenyl-ene rings are twisted out of the mean plane of the triazole ring by 19.3 (1) and 21.4 (1)° for one independent mol-ecule and by 16.3 (1) and 18.1 (1)° for the other mol-ecule. In the crystal, adjacent mol-ecules are linked by amine-triazole N-H⋯N hydrogen bonds, forming chains running along the a axis.

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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.

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3,5-Bis(4-hy-droxy-phen-yl)-4H-1,2,4-triazol-4-amine monohydrate.

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| S-EPMC3008073 | biostudies-literature

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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

Bis[4-(4-methoxy-phen-yl)-4H-1,2,4-triazole-?N]bis-(thio-cyanato-?N)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.

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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.

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(E)-N-Benzyl-idene-4H-1,2,4-triazol-4-amine.

Project description:The title compound, C(9)H(8)N(4), crystallizes with three independent mol-ecules (A, B and C) per asymmetric unit. The independent mol-ecules differ slightly in their conformations, the dihedral angles between the triazole and phenyl rings in mol-ecules A, B and C being 4.8?(2), 9.7?(2) and 7.2?(2)°, respectively. In the crystal, the independent mol-ecules are linked into a trimer by C-H?N hydrogen bonds.

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3-Pyridin-2-yl-1H-1,2,4-triazol-5-amine.

Project description:In the title compound, C(7)H(7)N(5), the non-H atoms are almost coplanar (r.m.s. deviation = 0.050?Å), with the N atom of pyridine ring oriented to the N-N(H) side of the 1,2,4-triazole ring. The mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 5.58?(7)°. The N atom of the amino group adopts a pyramidal configuration. The mol-ecules are linked into a two-dimensional network parallel to (10) by N-H?N hydrogen bonds.

| S-EPMC2968045 | biostudies-literature

Bis-(thio-cyanato-κN)[tris(pyridin-2-yl-meth-yl)amine-κ(4) N]-iron(II).

Project description:In the title complex, [Fe(NCS)2(C18H18N4)], the Fe(II) cation is chelated by a tris-(2-pyridyl-meth-yl)amine ligand and coordin-ated by two thio-cyanate anions in a distorted N6 octa-hedral geometry. In the crystal, weak C-H⋯S hydrogen bonds and π-π stacking inter-actions between parallel pyridine rings of adjacent mol-ecules [centroid-centroid distance = 3.653 (3) Å] link the mol-ecules into a two-dimensional supra-molecular architecture. The structure contains voids of 124 (9) Å(3), which are free of solvent molecules.

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