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Aqua-bis(nicotinamide-?N)(thio-cyanato-?N)copper(II).

ABSTRACT: In the title compound, [Cu(NCS)(2)(C(6)H(6)N(2)O)(2)(H(2)O)], the Cu atom adopts a square-based pyramidal CuN(4)O coordination, with the water O atom in the apical position. The pairs of N-bonded nicotinamide ligands and thio-cyanate anions in the basal plane are in a trans configuration. In the crystal structure, the mol-ecules are connected into sheets by N-H?O and O-H?O hydrogen bonds.

SUBMITTER: Li C

PROVIDER: S-EPMC2960236 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

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Aqua-bis(nicotinamide-κN)(thio-cyanato-κN)copper(II).

Li Chunyuan C Ding Weijia W Shao Changlun C

Acta crystallographica. Section E, Structure reports online 20080109 Pt 2

In the title compound, [Cu(NCS)(2)(C(6)H(6)N(2)O)(2)(H(2)O)], the Cu atom adopts a square-based pyramidal CuN(4)O coordination, with the water O atom in the apical position. The pairs of N-bonded nicotinamide ligands and thio-cyanate anions in the basal plane are in a trans configuration. In the crystal structure, the mol-ecules are connected into sheets by N-H⋯O and O-H⋯O hydrogen bonds. ...[more]

PMID: 21201285

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Di-aqua-bis-(nicotinamide-?N (1))bis-(thio-cyanato-?N)nickel(II).

Project description:In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the Ni(II) ion is located on an inversion center and is coordinated in a distorted octa-hedral environment by two N atoms from two nicotinamide ligands and two water mol-ecules in the equatorial plane, and two N atoms from two thio-cyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N-H?S hydrogen bonds between the amino groups and the thio-cyanate anions form an R 4 (2)(8) motif. The complex mol-ecules are linked by O-H?O, O-H?S, and N-H?S hydrogen bonds into a three-dimensional supra-molecular structure. Weak ?-? inter-actions between the pyridine rings is also found [centroid-centroid distance = 3.8578?(14)?Å].

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Bis(2,2'-bipyridine-κN,N')(thio-cyanato-κN)copper(II) perchlorate.

Project description:The asymmetric unit of title compound, [Cu(NCS)(C(10)H(8)N(2))(2)]ClO(4), contains a bis-(2,2'-bipyridine)(isothio-cyanato)copper(II) cation and a perchlorate anion. In the cation, the Cu(2+) ion is coordinated by four N atoms from two bidentate 2,2'-bipyridine mol-ecules and an N atom from an isothio-cyanate anion, resulting in a distorted CuN(5) pyramidal configuration. The crystal structure is stabilized by weak inter-molecular C-H⋯O and C-H⋯S hydrogen bonds, and weak π-π inter-actions between 2,2'-bipyridine rings [centroid-centroid distance = 3.908 (4) Å]. The perchlorate counteranion is disordered over two positions in a 0.66:0.34 ratio.

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Crystal structures of tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)zinc(II).

Project description:Reaction of Co(NCS)2 and Zn(NCS)2 with 4-pyridine-thio-amide led to the formation of compounds with composition [Co(NCS)2(C6H6N2S)4]·H2O (1) and [Zn(NCS)2(C6H6N2S)2] (2), respectively. The asymmetric unit of compound 1, consists of one cobalt(II) cation, two thio-cyanate anions, four 4-pyridine-thio-amide ligands and one water mol-ecule whereas that of compound 2 comprises one zinc(II) cation that is located on a twofold rotation axis as well as one thio-cyanate anion and one 4-pyridine-thio-amide ligand in general positions. In the structure of compound 1, the cobalt(II) cations are octa-hedrally coordinated by two terminal N-bonding thio-cyanate anions and by the N atoms of four 4-pyridine-thio-amide ligands, resulting in discrete and slightly distorted octa-hedral complexes. These complexes are linked into a three-dimensional network via inter-molecular N-H⋯S hydrogen bonding between the amino H atoms and the thio-cyanate S atoms. From this arrangement, channels are formed in which the water mol-ecules are embedded and linked to the host structure by inter-molecular O-H⋯S and N-H⋯O hydrogen bonding. In the structure of compound 2, the zinc(II) cations are tetra-hedrally coordinated by two N-bonding thio-cyanate anions and the N atoms of two 4-pyridine-thio-amide ligands into discrete complexes. These complexes are likewise connected into a three-dimensional network by inter-molecular N-H⋯S hydrogen bonding between the amino H atoms and the thio-amide S atoms.

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Diaqua-bis(2,5-di-4-pyridyl-1,3,4-thia-diazole-κN)bis-(thio-cyanato-κN)copper(II) dihydrate.

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Project description:The Zn(II) ion in the title complex, [Zn(NCS)(2)(C(7)H(6)N(2)S)(2)], is tetra-hedrally coordinated within an N(4) donor set defined by two N atoms of two terminal isothio-cyanate ligands and by two heterocyclic N atoms of two different 2-amino-benzothia-zole ligands. This arrangement is stabilized by intra-molecular N-H⋯N hydrogen bonds. In the crystal structure, mol-ecules are linked through N-H⋯S hydrogen bonds to form a two-dimensional array.

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[(2-Pyrid-yl)methanol-κN,O]bis-(thio-cyanato-κN)manganese(II).

Project description:In the title complex, [Mn(NCS)(2)(C(6)H(7)NO)(2)], the Mn(II) atom shows site symmetry 2. The distorted octa-hedral environment of Mn(II) is defined by two N atoms [Mn-N = 2.217 (4) and 2.132 (5) Å] and one O atom [Mn-O 2.305 (4) Å]. There are inter-molecular O-H⋯S hydrogen bonds and inter-molecular π-π stacking inter-actions between adjacent (2-pyrid-yl)methano-late ligands [centroid-centroid distance = 3.5569 (7) Å], leading to a chain structure running along [100].

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Aqua-{2-morpholino-N-[1-(2-pyrid-yl)ethyl-idene]ethanamine-κN,N',N''}bis-(thio-cyanato-κN)cobalt(II).

Project description:In the title complex, [Co(NCS)(2)(C(13)H(19)N(3)O)(H(2)O)], the Co(II) ion is six-coordinated by the N,N',N''-tridentate Schiff base, the N atoms of two thio-cyanate ligands and one water mol-ecule in a distorted octa-hedral geometry. Intra-molecular C-H⋯N and C-H⋯O hydrogen bonds occur. In the crystal, inter-molecular O-H⋯O, O-H⋯S, C-H⋯S and S⋯S [3.5546 (18) Å] inter-actions result in an infinite three-dimensional network.

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Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κN)bis-(4-sulfamoylbenzoato-κO1)copper(II).

Project description:In the crystal of the title complex, [Cu(C7H6NO4S)2(C6H6N2O)2(H2O)], the CuII cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The CuII ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol-ecules are linked via O-H⋯O and N-H⋯O hydrogen bonds with R22(8) and R22(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter-actions.

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Tetra-aqua-bis(nicotinamide-κN)nickel(II) bis-(2-fluoro-benzoate).

Project description:The asymmetric unit of the title complex, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(4)FO(2))(2), contains one-half of the complex cation with the Ni(II) atom located on an inversion center, and a 2-fluoro-benzoate (FB) counter-anion. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement with an average Ni-O bond length of 2.079 Å, and the slightly distorted octa-hedral coordination is completed by the two N atoms of the nicotinamide (NA) ligands in the axial positions. The dihedral angle between the carboxyl group and the attached benzene ring is 28.28 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 8.31 (4)°. In the crystal structure, O-H⋯O, N-H⋯O, C-H⋯O, and C-H⋯F hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the pyridine and benzene rings [centroid-centroid distance = 3.626 (1) Å] may further stabilize the crystal structure. The 2-fluoro-benzoate anion is disordered over two orientations, with an occupancy ratio of 0.85:0.15.

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