Crystallography Open Database

Information card for entry 4111431

Preview

Coordinates	4111431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H78 Cl6 N4 Ni5 P2 S4
Calculated formula	C58 H78 Cl6 N4 Ni5 P2 S4
SMILES	C1C[N]2(CCC[N]3(CC[S]4[Ni]523[S]1[Ni]1245[S]3CC[N]4(CCC[N]5(CC[S]1[Ni]2345)CC)CC)CC)CC.[P](c1ccccc1)(c1ccccc1)([Ni](Cl)(Cl)Cl)c1ccccc1.[P](c1ccccc1)(c1ccccc1)(c1ccccc1)[Ni](Cl)(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	9.5118 ± 0.0005 Å
b	15.7143 ± 0.0008 Å
c	21.7253 ± 0.0011 Å
α	90°
β	93.42 ± 0.001°
γ	90°
Cell volume	3241.5 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.349
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.	4111431.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111431.cif
63030	2012-07-13	cif/ Adding structures of 4111431 via cif-deposit CGI script.	4111431.cif