Crystallography Open Database

Information card for entry 4111777

Preview

Coordinates	4111777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Fe N3 Ni O2 P S4
Calculated formula	C36 H36 Fe N3 Ni O2 P S4
SMILES	[Ni]12([S]3[Fe]([S]1CCC3)(C#N)(C#[O])(C#[O])C#N)[S]=C(S2)N(CC)CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	10.4196 ± 0.0032 Å
b	13.1815 ± 0.004 Å
c	15.9818 ± 0.0045 Å
α	95.573 ± 0.003°
β	103.307 ± 0.001°
γ	112.526 ± 0.004°
Cell volume	1930.8 ± 1 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	0.0462
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.79
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.	4111777.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111777.cif
63382	2012-07-27	cif/ Adding structures of 4111777 via cif-deposit CGI script.	4111777.cif