Vladimir A. Kuksa
Data Collector
Rerefinement of (μ-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-κ4N1,N17:N7,N11)bis[dichlorozinc(II)]. [Dataset]
Contributors
Solange M.S.V. Wardell
Data Collector
Paul Kong Thoo Lin
Data Collector
R. Alan Howie
Data Collector
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.
Citation
KUKSA, V.A., WARDELL, S.M.S.V. , KONG THOO LIN, P. and HOWIE, R.A. 2002. Rerefinement of ([mu]-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-[kappa]4N1,N17:N7,N11)bis[dichlorozinc(II)]. [Dataset]. Acta crystallographica section E: crystallographic communications [online], 58(2), pages m68-m69. Available from: https://doi.org/10.1107/S1600536802001654
Acceptance Date | Jan 25, 2002 |
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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. |
Files
KUKSA 2002 Rerefinement [LINK ONLY]
(3 Kb)
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Copyright Statement
© International Union of Crystallography.
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