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GENERAL INFORMATION

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

2. Contributor information:
	Kuksa, V.A. (University of Washington)
	Wardell, S.M.S.V. (Universidade Federal Fluminense)
	Kong Thoo Lin, P. (Robert Gordon Univerity)
	Howie, R.A. (University of Aberdeen)
	
3. Date on which website first launched:
	2002-01-31
	
4. Funding:
	British Council [Treaty of Windsor]
	

ACCESS INFORMATION

1. Access Links:
	Crystal structure: contains datablocks global,I. 
	https://doi.org//10.1107/S1600536802001654/cf6145sup1.cif
	https://web.archive.org/web/20180701000000*/https://doi.org//10.1107/S1600536802001654/cf6145sup1.cif 
	(archived 2018-06-03)
	
	Structure factors: contains datablock I.
	https://doi.org//10.1107/S1600536802001654/cf6145Isup2.hkl
	https://web.archive.org/web/20180701000000*/https://doi.org//10.1107/S1600536802001654/cf6145Isup2.hkl
	(arcived 2018-06-03)
	
	3D view
	https://publcif.iucr.org/cifmoldb/gui/cifjmol.php?cifid=cf6145
	https://web.archive.org/web/20230328115326/https://publcif.iucr.org/cifmoldb/gui/cifjmol.php?cifid=cf6145
	(archived 2023-03-28)
		
2. Recommended 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 
	
	
CONTEXTUAL INFORMATION

1. 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.