Crystallography Open Database

Information card for entry 4111779

Preview

Coordinates	4111779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H88 Fe2 K N4 O6 P3 S4
Calculated formula	C94 H88 Fe2 K N4 O6 P3 S4
Title of publication	Dithiolato-Bridged Dinuclear Iron-Nickel Complexes [Fe(CO)2(CN)2(μ-SCH2CH2CH2S)Ni(S2CNR2)]-Modeling the Active Site of [NiFe] Hydrogenase
Authors of publication	Zilong Li; Yasuhiro Ohki; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8950 - 8951
a	13.56 ± 0.002 Å
b	17.953 ± 0.002 Å
c	20.181 ± 0.002 Å
α	65.233 ± 0.004°
β	77.021 ± 0.004°
γ	86.502 ± 0.005°
Cell volume	4344 ± 0.9 Å³
Cell temperature	173.2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.464
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
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.	4111779.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111779.cif
63384	2012-07-27	cif/ Adding structures of 4111779 via cif-deposit CGI script.	4111779.cif