Crystallography Open Database

Information card for entry 4330979

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Coordinates	4330979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134.82 H150 Fe8 O2.19 S10.25
Title of publication	A Nitrogenase Cluster Model [Fe8S6O] with an Oxygen Unsymmetrically Bridging Two Proto-Fe4S3 Cubes: Relevancy to the Substrate Binding Mode of the FeMo Cofactor
Authors of publication	Shun Ohta; Yasuhiro Ohki; Takayoshi Hashimoto; Roger E. Cramer; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11217 - 11219
a	24.2548 ± 0.001 Å
b	24.2548 ± 0.001 Å
c	21.7572 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	12799.7 ± 1.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179412 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/09.	4330979.cif
80857	2013-04-08	hkl/4 Adding experimental data for several structures downloaded from Inorg. Chem. 2012. Also a few minor cif fixes.	4330979.cif
80439	2013-04-07	cif/ Adding structures of 4330979 via cif-deposit CGI script.	4330979.cif