Crystallography Open Database

Information card for entry 4111430

Preview

Coordinates	4111430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H24 Cl2 Fe N2 Ni S2
Calculated formula	C11 H24 Cl2 Fe N2 Ni S2
SMILES	[Ni]1234[Fe]5([S]1CC[N]3(CCC[N]4(CC[S]25)CC)CC)(Cl)Cl
Title of publication	On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase
Authors of publication	P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1933 - 1945
a	8.8102 ± 0.0014 Å
b	12.479 ± 0.002 Å
c	16.025 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1761.8 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
178885 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111430.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111430.cif
63029	2012-07-13	cif/ Adding structures of 4111430 via cif-deposit CGI script.	4111430.cif