Pseudo-merohedrally twinned tetrakis(1 H-imidazole-κN3)-bis(N-nitrocyanamidato-κN)-copper(II)

• Published in: Acta crystallographica. Section C, Crystal structure communications Vol. 61; no. Pt 4; pp. m180 - m182
• Main Authors: GARCIA DIAZ, Jesus, KOZISEK, Jozef, FRONC, Marek, GATIAL, Anton, SVOBODA, Ingrid, LANGER, Vratislav
• Format: Journal Article
• Language: English
• Published: Oxford Blackwell 01.04.2005
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Exact sciences and technology; Physics; psedo-merohedral twin; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Theory of crystal structure, crystal symmetry; calculations and modeling; X-ray diffraction; Crystal twin; Transition element complexes; Symmetry property; Coordination; Refinement; Twinning; XRD; Crystal symmetry; Unit cell; Monocrystals; Imidazoles; Ligands; Donor center; Reduced unit cell; Centrosymmetrical crystals; Copper complexes; Crystal structure
• ISSN: 0108-2701; 1600-5759; 1600-5759
• DOI: 10.1107/S0108270105004956

Crystals of the title complex, [Cu(CN3O2)2(C3H4N2)4], the structure of which has been determined by single-crystal X-ray diffraction at 304 K, appear to be pseudo-merohedrally twinned. Transformation to a monoclinic C-centred cell was necessary in order to derive the twin law. Twin refinement in a triclinic unit cell significantly reduced the R value. The asymmetric unit of the triclinic cell consists of one molecule in a general position and two half entities with the Cu atom on a centre of inversion. The coordination of the Cu atom is quasi-octahedral, with four imidazole N-atom donors in the equatorial plane and two cyano N atoms from the N-nitrocyanamidate anion in axial positions. Owing to symmetry in the centrosymmetric molecules, the trans imidazole ligands are parallel, while those in the non-centrosymmetric molecule make angles of 22.8 (2) and 77.9 (2) degrees .