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Catena-Poly[[[bis-(thio-cyanato-?N)zinc(II)]-?-1,2-bis-{[2-(2-pyrid-yl)-1H-imidazol-1-yl]meth-yl}benzene] 0.28-hydrate].

ABSTRACT: The title one-dimensional coordination polymer, {[Zn(NCS)(2)(C(24)H(20)N(6))(2)]·0.28H(2)O}(n), was obtained by the reaction of Zn(OAc)(2)·2H(2)O, KSCN and 1,2-bis-{[2-(2-pyrid-yl)-1H-imid-azol-1-yl]meth-yl}benzene (hereafter L). The Zn(II) ion shows a distorted octa-hedral coordination geometry and is coordin-ated by two N atoms from two SCN(-) anions and four N atoms from two organic ligands. The L ligands act as bridging bis-chelating ligands with cis coordination modes at the Zn(II) ion. One-dimensional coordination polymers are arranged into layers by ?-? stacking inter-actions between the imidazole rings of adjacent chains, with an inter-planar distance of 3.46?(1)?Å and centroid-centroid distances of 3.8775?(16)?Å. One of the thio-cyanate ligands is disordered over two positions with an occupancy factor of 0.564?(3) for the major component. The partially occupied water mol-ecule forms an O-H?S hydrogen bond with the disordered thio-cyanate group.

SUBMITTER: Han F

PROVIDER: S-EPMC3007418 | BioStudies | 2010-01-01

REPOSITORIES: biostudies

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Crystal structure of {(S)-1-phenyl-N,N-bis-[(pyridin-2-yl)meth-yl]ethanamine-?3N,N',N''}bis-(thio-cyanato-?N)zinc from synchrotron data.

Project description:The title ZnII complex, [Zn(NCS)2(C20H21N3)], has been characterized by synchrotron single-crystal diffraction and FT-IR spectroscopy. The central ZnII ion has a distorted square-pyramidal coordination geometry, with three N atoms of the chiral (S) 1-phenyl-N,N-bis-[(pyridin-2-yl)meth-yl]ethanamine (S-ppme) ligand and one N atom of a thio-cyanate anion in the equatorial plane, and one N atom of another thio-cyanate anion at the apical position. The average Zn-N S-ppme and Zn-NNCS bond lengths are 2.183?(2) and 1.986?(2)?Å, respectively. In the crystal, inter-molecular C-H?S hydrogen bonds and a face-to-face ?-? inter-action [centroid-centroid distance = 3.482?(1)?Å] link the mol-ecules and give rise to a supra-molecular sheet structure parallel to the ac plane.

2017-01-01 | S-EPMC5209761 | BioStudies

Bis{2-methoxy-6-[(4-methyl-phen-yl)iminiometh-yl]-phenolato-?O}bis-(thio-cyanato-?N)zinc(II).

Project description:The Schiff base 2-[(4-methyl-phen-yl)imino-meth-yl]-6-methoxy-phenol (HL) forms a complex with a Zn(2+) atom and two independent thio-cyanate ions, [Zn(NCS)(2)(C(15)H(15)NO(2))(2)], in which two phenolate O atoms the two independent Schiff base ligands are coordinated to thee Zn(2+) atom. The protonated imine N atoms are involved in an intramolecular hydrogen bond with the phenoxide group. The Zn atom is also coordinated by two N atoms of two thio-cyanate ligands. The coordination environment of the Zn atom is distorted-tetra-hedral.

1000-01-01 | S-EPMC2959850 | BioStudies

Crystal structure of bis-[2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole-?(2) N (2),N (3)]bis-(thio-cyanato-?S)copper(II).

Project description:The mononuclear title complex, [Cu(SCN)2(C12H8N4S)2], was obtained by the reaction of 2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole and potassium thio-cyanate with copper(II) chloride dihydrate. The copper cation lies on an inversion centre and displays an elongated octa-hedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole ligands, whereas the axial positions are occupied by the S atoms of two thio-cyanate anions. The thia-diazole and the pyridyl rings linked to the metal are approximately coplanar, with a maximum deviation from the mean plane of 0.190?(2)?Å. The cohesion of the crystal structure is ensured by weak C-H?N hydrogen bonds and ?-? inter-actions between parallel pyridyl rings of neighbouring mol-ecules [centroid-to-centroid distance = 3.663?(2)?Å], leading to a three-dimensional network.

1000-01-01 | S-EPMC4971866 | BioStudies

Bis(?-1,2-bis-{[2-(2-pyrid-yl)-1H-imidazol-1-yl]meth-yl}benzene)bis-[bis-(thio-cyanato-?N)cadmium(II)].

Project description:The asymmetric unit of the binuclear title compound, [Cd(2)(NCS)(4)(C(24)H(20)N(6))(2)], contains one half-mol-ecule, consisting of one Cd(2+) cation, two half 1,2-bis-{[2-(2-pyrid-yl)-1H-imidazol-1-yl]meth-yl}benzene (L) ligands and two SCN(-) anions. The dimeric cyclic mol-ecule is completed by crystallographic inversion symmetry. The Cd(2+) cation is coordinated by two N atoms from two SCN(-) anions and four N atoms from two symmetry-related L ligands, exhibiting a distorted octrahedral coordination. A two-dimensional supra-molecular network stacked parallel to [210] is finally formed by linking these dimers through weak ?-? stacking inter-actions between the pyridine rings and benzene rings of adjacent dimers, with a plane-to-plane distance of 3.36?(6)?Å and a centroid-centroid distance of 3.67?(2)?Å. One of the thio-cyanate S atoms is equally disordered over two positions.

1000-01-01 | S-EPMC2983974 | BioStudies

catena-Poly[[bis-(methanol-?O)bis-(thio-cyanato-?N)cobalt(II)]-?-1,3-bis-(pyridin-4-yl)propane-?N,N'].

Project description:The asymmetric unit of the title compound, [Co(NCS)(2)(C(13)H(14)N(2))(CH(3)OH)(2)], consists of one cobalt(II) cation located on a center of inversion, one half of a 1,3-bis-(pyridin-4-yl)propane ligand located on a twofold rotation axis, as well as one thio-cyanate anion and one methanol mol-ecule in general positions. The cobalt(II) cation is coordinated by two terminal N-bonded thio-cyanate anions and two N-bonded 1,3-bis-(pyridin-4-yl)propane ligands, as well as two O atoms of methanol mol-ecules in a slightly distorted octa-hedral coordination mode. Adjacent cations are connected into chains parallel to [10[Formula: see text]] by the bridging 1,3-bis-(pyridin-4-yl)propane ligands. These chains are connected through inter-molecular O-H?S hydrogen bonds between the methanol hy-droxy group and the terminal S atom of the thio-cyanate anion.

1000-01-01 | S-EPMC3274874 | BioStudies

Crystal structure of [2-({4-[2,6-bis(pyri-din-2-yl)pyri-din-4-yl]phenyl}(methyl)amino)-ethanol-?(3) N,N',N'']bis-(thio-cyan-ato-?N)zinc N,N-di-methyl-formamide monosolvate.

Project description:In the title compound, [Zn(NCS)2(C24H22N4O)]·C3H7NO, the Zn(II) cation is N,N',N''-chelated by one 2-({4-[2,6-bis-(pyridin-2-yl)pyridin-4-yl]phen-yl}(meth-yl)amino)-ethanol ligand and coordinated by two thio-cyanate anions in a distorted N5 trigonal-bipyramidal geometry. In the mol-ecule, the three pyridine rings are approximately coplanar [maximum deviation = 0.026?(5)?Å], and the mean plane of the three pyridine rings is twisted to the benzene ring with a small dihedral angle of 5.9?(2)°. In the crystal, complex mol-ecules are linked by weak C-H?O hydrogen bonds into supra-molecular chains propagated along [110]; ?-? stacking is observed between adjacent chains [centroid-centroid distance = 3.678?(4)?Å]. The di-methyl-formamide solvent mol-ecules are linked with the complex chains via weak C-H?O hydrogen bonds.

2014-01-01 | S-EPMC4257219 | BioStudies

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.

1000-01-01 | S-EPMC3414109 | BioStudies

Crystal and mol-ecular structures of a binuclear mixed ligand complex of silver(I) with thio-cyanate and 1H-1,2,4-triazole-5(4H)-thione.

Project description:The complete mol-ecule of the binuclear title complex, bis-[?-1H-1,2,4-triazole-5(4H)-thione-?2 S:S]bis-{(thio-cyanato-?S)[1H-1,2,4-triazole-5(4H)-thione-?S]silver(I)}, [Ag2(SCN)2(C2H3N3S)4], is generated by crystallographic inversion symmetry. The independent triazole-3-thione ligands employ the exocyclic-S atoms exclusively in coordination. One acts as a terminal S-ligand and the other in a bidentate (?2) bridging mode to provide a link between two AgI centres. Each AgI atom is also coordinated by a terminal S-bound thio-cyanate ligand, resulting in a distorted AgS4 tetra-hedral coordination geometry. An intra-molecular N-H?S(thio-cyanate) hydrogen bond is noted. In the crystal, amine-N-H?S(thione), N-H?N(triazol-yl) and N-H?N(thio-cyanate) hydrogen bonds give rise to a three-dimensional architecture. The packing is consolidated by triazolyl-C-H?S(thio-cyanate), triazolyl-C-H?N(thiocyanate) and S?S [3.2463?(9)?Å] inter-actions as well as face-to-face ?-? stacking between the independent triazolyl rings [inter-centroid separation = 3.4444?(15)?Å]. An analysis of the calculated Hirshfeld surfaces shows the three major contributors are due to N?H/H?N, S?H/H?S and C?H/H?C contacts, at 35.8, 19.4 and 12.7%, respectively; H?H contacts contribute only 7.6% to the overall surface.

| S-EPMC6944082 | BioStudies

catena-Poly[[bis-[[bis-(3-amino-prop-yl)amine-?N,N',N''](thio-cyanato-?N)cadmium]-?(4)-sulfato-?O,O:O',O'] methanol hemisolvate].

Project description:The asymmetric unit of the title compound, {[Cd(2)(NCS)(2)(SO(4))(C(6)H(17)N(3))(2)]·0.5CH(3)OH}(n), consists of two Cd(2+) cations, two thio-cyanate and one sulfate anion, two bis-(3-amino-prop-yl)amine co-ligands and one methanol molecule with half-occupancy. Each Cd(2+) cation is coordinated by four N atoms of one terminal N-bonded thio-cyanate anion and one bis-(3-amino-prop-yl)amine co-ligand, and by two O atoms of two symmetry-related sulfate anions, defining a slightly distorted octa-hedral coordination polyhedron. Each two Cd(2+) cations are connected into dimers, which are located on centres of inversion and which are further ?-1,1:3,3-bridged via the sulfate anions into polymeric zigzag chains along the a axis.

2011-01-01 | S-EPMC3200697 | BioStudies

[Bis(3-amino-prop-yl)amine-?N,N',N'']bis-(thio-cyanato-?N)cobalt(II).

Project description:The asymmetric unit of the title compound, [Co(NCS)(2)(C(6)H(17)N(3))], consists of one Co(2+) cation, two thio-cyanate anions and one bis-(3-amino-prop-yl)amine ligand, all in general positions. The cobalt cation is coordinated by five N atoms of two terminal N-bonded thio-cyanate anions and one bis-(3-amino-prop-yl)amine ligand, defining a slightly distorted square-pyramidal coordination polyhedron. The mol-ecules are held together in the crystal by weak N-H?S inter-actions.

1000-01-01 | S-EPMC3212118 | BioStudies

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