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

ABSTRACT: 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.

SUBMITTER: Liu YY

PROVIDER: S-EPMC3414148 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

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Poly[[[diisothio-cyanato-cobalt(II)]-bis-[?-4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol]] dimethyl-formamide disolvate dihydrate].

Project description:In the title compound, {[Co(NCS)(2)(C(16)H(20)N(6)O)(2)]·2C(3)H(7)NO·2H(2)O}(n), each Co(II) ion located on an inversion center is six-coordinated by four equatorial N atoms from four different 4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol (L) ligands, and by two N atoms from two axial thio-cyanate anions [Co-N = 2.104?(3)-2.144?(3)?Å]. The metal centres are connected via the bidentate L ligands into two-dimensional polymeric layers parallel to bc plane. The dimethyl-formamide and solvent water mol-ecules participate in inter-molecular O-H?O and O-H?S hydrogen bonds, which consolidate the crystal packing.

1000-01-01 | S-EPMC2968591 | 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.

2020-01-01 | S-EPMC6944082 | BioStudies

Bis(3-acetyl-pyridine-?N)diaqua-bis-(seleno-cyanato-?N)cobalt(II).

Project description:In the crystal structure of the title compound, [Co(NCSe)(2)(C(7)H(7)NO)(2)(H(2)O)(2)], the Co(2+) cation is coordinated by two seleno-cyanate anions, two 3-acetyl-pyridine ligands and two water mol-ecules within a slightly distorted CoN(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 3-acetyl-pyridine ligand and one water mol-ecule in general positions. Whereas one of the water H atoms makes a classical O-H?O hydrogen bond, the other shows a O-H?Se inter-action.

1000-01-01 | S-EPMC3344418 | BioStudies

catena-Poly[[bis-[2-chloro-6-(1H-1,2,4-triazol-1-yl-?N)pyridine]cadmium(II)]-di-?-thio-cyanato-?N:S;?S:N]: a one-dimensional coordination polymer.

Project description:In the crystal structure of the title complex, [Cd(NCS)(2)(C(7)H(5)ClN(4))(2)](n), the Cd(II) atom lies on a crystallographic inversion center and assumes a distorted octa-hedral geometry. The 2-chloro-6-(1H-1,2,4-triazol-1-yl)pyridine mol-ecule acts as a terminal ligand. The thio-cyanate ligands function as ?(1,3)-bridging units connecting adjacent Cd(II) atoms with a separation of 5.7525?(11)?Å, forming a one-dimensional chain along the a axis.

1000-01-01 | S-EPMC2959435 | BioStudies

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.

1000-01-01 | S-EPMC3414147 | BioStudies

catena-Poly[[[bis-(methanol-?O)bis-(seleno-cyanato-?N)manganese(II)]-?-1,2-bis-(pyridin-4-yl)eth-ene-?(2) N:N'] 1,2-bis-(pyridin-4-yl)eth-ene mono-solvate].

Project description:In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2} n , the Mn(II) cation is coordin-ated by two terminal N-bonded seleno-cyanate anions, two methanol mol-ecules and two 1,2-bis-(pyridin-4-yl)eth-ene (bpe) ligands within a slightly distorted octahedral geometry. The Mn(II) cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by inter-molecular O-H?N hydrogen bonding between the methanol H atoms and additional bpe mol-ecules that are not coordinated to the metal atoms. The Mn(II) cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the seleno-cyanate and methanol ligands occupy general positions.

2013-01-01 | S-EPMC3684882 | BioStudies

catena-Poly[[[di-aqua-bis-(seleno-cyanato-?N)iron(II)]-?-1,2-bis-(pyridin-4-yl)ethane-?(2) N:N'] 1,2-bis-(pyridin-4-yl)ethane disolvate dihydrate].

Project description:The title compound, {[Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O} n , was obtained by the reaction of iron(II) sulfate hepta-hydrate and potassium seleno-cyanate with 1,2-bis-(pyridin-4-yl)ethane (bpa) in water. The Fe(II) cation is coordinated by two N-bonded seleno-cyanate anions, two water mol-ecules and two 1,2-bis-(pyridin-4-yl)ethane (bpa) ligands in a slightly distorted octa-hedral geometry. In addition, two non-coordinating bpa mol-ecules and two water mol-ecules are present. The Fe(II) cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The Fe(II) cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O-H?N and O-H?O hydrogen bonds to the non-coordin-ating bpa and the water mol-ecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%).

1000-01-01 | S-EPMC3684883 | BioStudies

catena-Poly[[[diaqua-copper(II)]-bis-[?(2)-1,3-bis-(1,2,4-triazol-1-yl)propane]] dinitrate monohydrate].

Project description:The title Cu(II) coordination polymer, {[Cu(C(7)H(10)N(6))(2)(H(2)O)(2)](NO(3))(2)·H(2)O}(n), was obtained by the reaction of equimolar Cu(NO(3))(2)·4H(2)O and 1,3-bis-(1,2,4-triazol-1-yl)propane (btp) in a water-methanol solvent. The Cu(II) atom is located on a centre of inversion and has an elongated octa-hedral coordination geometry formed by four N atoms from four symmetry-related btp ligands and two coordinated water mol-ecules. Adjacent Cu(II) atoms are connected by btp ligands, generating a double-stranded chain. The nitrate anion is disordered over two positions in a 0.828?(7):0.172?(2) ratio.

2009-01-01 | S-EPMC2970232 | BioStudies

catena-Poly[[[bis-(methanol-?O)bis-(seleno-cyanato-?N)manganese(II)]-?-1,2-bis-(pyridin-4-yl)ethane-?(2) N:N'] 1,2-bis-(pyridin-4-yl)ethane monosolvate].

Project description:The reaction of manganese seleno-cyanate with 1,2-bis-(pyridin-4-yl)ethane (bpa) leads to the title compound, {[Mn(NCSe)2(C12H12N2)(CH3OH)2]·C12H12N2} n . The Mn(II) cation is coordinated by two N-bonded seleno-cyanate anions, two bpa ligands and two O-bonded methanol mol-ecules, within a slightly distorted octa-hedral geometry. The Mn(II) cations and the non-coordinating N-donor ligands are located on centers of inversion while the coordinating N-donor co-ligands are located on a twofold rotation axis. In the crystal, the Mn(II) cations are linked into chains along the c-axis direction by the bpa ligands. The chains are further connected via a non-coordinating bpa ligand into layers parallel to (3-10) via O-H?N hydrogen-bonding inter-actions.

2013-01-01 | S-EPMC3629498 | BioStudies

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