Crystallography Open Database

Information card for entry 4330836

Preview

Coordinates	4330836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137 H141 Fe8 O2.45 S10
Calculated formula	C133.824 H100 Fe8 O2.4452 S10
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	24.185 ± 0.004 Å
b	24.185 ± 0.004 Å
c	21.599 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	12634 ± 4 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	0.0727
Weighted residual factors for all reflections included in the refinement	0.2187
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179411 (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 4/33/08.	4330836.cif
80295	2013-04-07	cif/ Adding structures of 4330836 via cif-deposit CGI script.	4330836.cif