Crystallography Open Database

Information card for entry 4111438

Preview

Coordinates	4111438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H119.5 Fe4 N4.5 Ni O0.5 S15
Calculated formula	C83.5 H104 Fe4 N4 Ni O0.5 S15
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	21.0484 ± 0.0018 Å
b	30.319 ± 0.003 Å
c	31.941 ± 0.003 Å
α	90°
β	91.844 ± 0.002°
γ	90°
Cell volume	20373 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111438.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111438.cif
63037	2012-07-13	cif/ Adding structures of 4111438 via cif-deposit CGI script.	4111438.cif