Crystallography Open Database

Information card for entry 4113966

Preview

Coordinates	4113966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H52 N4 Ni2 O4 S2
Calculated formula	C26 H52 N4 Ni2 O4 S2
SMILES	C1CC(=O)N2CCN3C(=O)CC[S]4[Ni]523[Ni]4(C#[O])(C#[O])[S]15.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Structural Analogues of the Bimetallic Reaction Center in Acetyl CoA Synthase: A Ni-Ni Model with Bound CO
Authors of publication	Rachel C. Linck; Cameron W. Spahn; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8700 - 8701
a	20.104 ± 0.006 Å
b	24.077 ± 0.008 Å
c	13.097 ± 0.004 Å
α	90°
β	91.362 ± 0.006°
γ	90°
Cell volume	6338 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 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.	4113966.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113966.cif
67242	2012-09-20	cif/ Adding structures of 4113966 via cif-deposit CGI script.	4113966.cif