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


Vladimir A. Kuksa
Data Collector

Solange M.S.V. Wardell
Data Collector

R. Alan Howie
Data Collector


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
Keywords NH moieties; O moieties; N and O atoms; Hydrogen bonds; Crystallographic
Public URL
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.