Crystallography Open Database

Information card for entry 4119045

4119044 << 4119045 >> 4119046

Preview

Coordinates	4119045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Fe Ni O3.5 S4
Calculated formula	C21 H29 Fe Ni O3.5 S4
Title of publication	A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation
Authors of publication	Katharina Weber; Tobias Krämer; Hannah S. Shafaat; Thomas Weyhermüller; Eckhard Bill; Maurice van Gastel; Frank Neese; Wolfgang Lubitz
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20745 - 20755
a	10.3219 ± 0.0011 Å
b	17.114 ± 0.002 Å
c	13.8157 ± 0.0014 Å
α	90°
β	93.484 ± 0.002°
γ	90°
Cell volume	2436 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0281
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4119045.cif
76619	2013-03-20	cif/ Adding structures of 4119045 via cif-deposit CGI script.	4119045.cif