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Crystal structure of aqua-1κO-{μ-2-[(2-hydroxy-ethyl)methylamino]ethanolato-2:1κ(4) O (1),N,O (2):O (1)}[μ-2,2'-(methylimino)diethanolato-1:2κ(4) O,N,O':O]dithiocyanato-1κN,2κN-chromium(III)copper(II).

Rusanova JA, Semenaka VV, Dyakonenko VV, Shishkin OV - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The Cu(II) ion adopts a distorted square-pyramidal coordination while the Cr(III) ion has a distorted octa-hedral coordination geometry completed by the aqua ligand.In the μ-mdea ligand two -CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies.The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Taras Shevchenko National University, 64/13, Volodymyrska Street, Kyiv, 01601, Ukraine.

ABSTRACT
The title compound, [CrCu(C5H11NO2)(C5H12NO2)(NCS)2(H2O)] or [Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methylethanolamine, C5H13NO2) is formed as a neutral heterometal Cu(II)/Cr(III) complex. The mol-ecular structure of the complex is based on a binuclear {CuCr(μ-O)2} core. The coordination environment of each metal atom involves the N,O,O atoms of the tridentate ligand, one bridging O atom of the ligand and the N atom of the thio-cyanato ligands. The Cu(II) ion adopts a distorted square-pyramidal coordination while the Cr(III) ion has a distorted octa-hedral coordination geometry completed by the aqua ligand. In the crystal, the binuclear complexes are linked via two pairs of O-H⋯O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis. In the μ-mdea ligand two -CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies. The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).

No MeSH data available.


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The mol­ecular structure of the title complex with 30% probability displacement ellipsoids
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fig1: The mol­ecular structure of the title complex with 30% probability displacement ellipsoids

Mentions: The mol­ecular structure of the title complex (Fig. 1 ▸) is based on a binuclear {CuCr(μ-O)2} core. Each ligand (protonated and deprotonated) displays tridentate coordination by N and O atoms to a specific metal atom as well by a bridging O atom to the neighbouring metal atom. Thus the CuII ion is penta­coordinated by the μ-oxygen (O1, O3) atoms of the proton­ated and deprotonated ligands, the N3 amino nitro­gen atom of the mdea ligand and atom N1 of the ­thio­cyanato ligand in the basal plane, and by the remaining oxygen atom (O4) of the Hmdea ligand in the apical site, and displays a distorted square-pyramidal coordination geometry. The apical oxygen atom is bound through the Cu1—O4 [2.259 (4) Å] bond, which is typically elongated in comparison to those in basal sites, i.e. Cu1—O1 [1.994 (3) Å] and Cu1—O3 [1.909 (4) Å]. The coordination environment of the CrIII atom is completed in a distorted octa­hedral geometry by the additional coordination of atom O5 of the water mol­ecule in an axial position trans to the N4 amino nitro­gen atom of the ligand. The Cr—(O,N) bond lengths are within the range 1.912 (4)–2.118 (5) Å.


Crystal structure of aqua-1κO-{μ-2-[(2-hydroxy-ethyl)methylamino]ethanolato-2:1κ(4) O (1),N,O (2):O (1)}[μ-2,2'-(methylimino)diethanolato-1:2κ(4) O,N,O':O]dithiocyanato-1κN,2κN-chromium(III)copper(II).

Rusanova JA, Semenaka VV, Dyakonenko VV, Shishkin OV - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of the title complex with 30% probability displacement ellipsoids
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555407&req=5

fig1: The mol­ecular structure of the title complex with 30% probability displacement ellipsoids
Mentions: The mol­ecular structure of the title complex (Fig. 1 ▸) is based on a binuclear {CuCr(μ-O)2} core. Each ligand (protonated and deprotonated) displays tridentate coordination by N and O atoms to a specific metal atom as well by a bridging O atom to the neighbouring metal atom. Thus the CuII ion is penta­coordinated by the μ-oxygen (O1, O3) atoms of the proton­ated and deprotonated ligands, the N3 amino nitro­gen atom of the mdea ligand and atom N1 of the ­thio­cyanato ligand in the basal plane, and by the remaining oxygen atom (O4) of the Hmdea ligand in the apical site, and displays a distorted square-pyramidal coordination geometry. The apical oxygen atom is bound through the Cu1—O4 [2.259 (4) Å] bond, which is typically elongated in comparison to those in basal sites, i.e. Cu1—O1 [1.994 (3) Å] and Cu1—O3 [1.909 (4) Å]. The coordination environment of the CrIII atom is completed in a distorted octa­hedral geometry by the additional coordination of atom O5 of the water mol­ecule in an axial position trans to the N4 amino nitro­gen atom of the ligand. The Cr—(O,N) bond lengths are within the range 1.912 (4)–2.118 (5) Å.

Bottom Line: The Cu(II) ion adopts a distorted square-pyramidal coordination while the Cr(III) ion has a distorted octa-hedral coordination geometry completed by the aqua ligand.In the μ-mdea ligand two -CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies.The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Taras Shevchenko National University, 64/13, Volodymyrska Street, Kyiv, 01601, Ukraine.

ABSTRACT
The title compound, [CrCu(C5H11NO2)(C5H12NO2)(NCS)2(H2O)] or [Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methylethanolamine, C5H13NO2) is formed as a neutral heterometal Cu(II)/Cr(III) complex. The mol-ecular structure of the complex is based on a binuclear {CuCr(μ-O)2} core. The coordination environment of each metal atom involves the N,O,O atoms of the tridentate ligand, one bridging O atom of the ligand and the N atom of the thio-cyanato ligands. The Cu(II) ion adopts a distorted square-pyramidal coordination while the Cr(III) ion has a distorted octa-hedral coordination geometry completed by the aqua ligand. In the crystal, the binuclear complexes are linked via two pairs of O-H⋯O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis. In the μ-mdea ligand two -CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies. The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).

No MeSH data available.


Related in: MedlinePlus