Crystallography Open Database

Information card for entry 4311588

Preview

Coordinates	4311588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H60 N4 O4 S8 Zn4
Calculated formula	C28 H60 N4 O4 S8 Zn4
SMILES	[Zn]123[S]4[Zn]5([S]6[Zn]7([S]8[Zn]9([S]2CC[N]3(CCS1)CCCO)SCC[N]9(CC8)CCCO)SCC[N]7(CC6)CCCO)SCC[N]5(CC4)CCCO
Title of publication	An Unsymmetrical Tripodal Ligand with NOS2-Donor Set: Coordination Chemistry with Nickel(II) and Zinc(II)
Authors of publication	F. Ekkehardt Hahn; Christian Ochs; Thomas Lügger; Roland Fröhlich
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6101 - 6107
a	14.594 ± 0.001 Å
b	12.531 ± 0.001 Å
c	23.022 ± 0.001 Å
α	90°
β	104.31 ± 0.01°
γ	90°
Cell volume	4079.6 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179154 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/15.	4311588.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311588.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311588.cif
3087	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311588 via cif-deposit CGI script.	4311588.cif