Rerefinement of (μ-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-κ4N1,N17:N7,N11)bis[dichlorozinc(II)]. [Dataset]

Abstract

This rerefinement of the title compound, [Zn2Cl4(C12H28­N4O4)], based on the original intensity data, differs from the original only in the exchange of the NH and O moieties of the oxa­aza-macrocycle, resulting in a dramatic improvement in the R factors and the anisotropic displacement parameters associated with the N and O atoms. The tetrahedral coordination of Zn involves Cl at 2.2144 (6) and 2.2279 (6) Å, but now N rather than O at 2.0563 (18) and 2.0934 (17) Å, in keeping with the usual arrangement for zinc complexes of this type. The revised model permits satisfactory N-H...Cl hydrogen bonds which the original did not. A crystallographic twofold axis passes through the centroid of the mol­ecule perpendicular to its least-squares plane. The accompanying file contains links to supplementary material.

• Acceptance Date: Jan 25, 2002
• Online Publication Date: Jan 31, 2002
• Publication Date: Feb 15, 2002
• Deposit Date: Mar 28, 2023
• Publicly Available Date: Mar 28, 2023
• Publisher: International Union of Crystallography
• DOI: https://doi.org/10.1107/s1600536802001654
• Keywords: NH moieties; O moieties; N and O atoms; Hydrogen bonds; Crystallographic
• Public URL: https://rgu-repository.worktribe.com/output/1924754
• Collection Date: Jan 25, 2002
• Collection Method: Data collection: MADNES (Pflugrath & Messerschmidt, 1989[Pflugrath, J. W. & Messerschmidt, A. (1989). MADNES. Version of 11 September. Distributed by Delft Instruments, Delft, The Netherlands.]); cell refinement: MADNES; data reduction: ABSMAD (Karaulov, 1992[Karaulov, A. I. (1992). ABSMAD. University of Wales, Cardiff, Wales.]); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990[Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997[Sheldrick, G. M. (1997). SHELXL97. University of Göttingen, Germany.]); molecular graphics: ORTEP-3 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: SHELXL97.