Crystallography Open Database

Information card for entry 4111778

Preview

Coordinates	4111778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H72 Fe2 N6 Ni2 O4 P2 S8
Calculated formula	C74 H72 Fe2 N6 Ni2 O4 P2 S8
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	13.0487 ± 0.0038 Å
b	16.8085 ± 0.0037 Å
c	19.9536 ± 0.0041 Å
α	65.103 ± 0.011°
β	74.969 ± 0.01°
γ	89.502 ± 0.014°
Cell volume	3808.6 ± 1.7 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	0.0426
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.205
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.	4111778.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111778.cif
63383	2012-07-27	cif/ Adding structures of 4111778 via cif-deposit CGI script.	4111778.cif