Crystallography Open Database

Information card for entry 4105013

Preview

Coordinates	4105013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H140 Cl2 Fe8 N6 O2.5 S9 Si8
Calculated formula	C62 H98 Cl2 Fe8 N6 O2.5 S9 Si8
Title of publication	Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster Complexes Modeling the Nitrogenase P-Cluster
Authors of publication	Yasuhiro Ohki; Motosuke Imada; Ayuro Murata; Yusuke Sunada; Shun Ohta; Masaru Honda; Takahiro Sasamori; Norihiro Tokitoh; Motomi Katada; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	13168 - 13178
a	26.503 ± 0.012 Å
b	29.012 ± 0.014 Å
c	26.224 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	20164 ± 16 Å³
Cell temperature	173.1 K
Number of distinct elements	8
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4105013.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105013.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105013.cif
30192	2011-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4105013 via cif-deposit CGI script.	4105013.cif