Crystallography Open Database

Information card for entry 4113964

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Structure parameters

Formula	C25 H53 Cu N3 Ni O2 P S2
Calculated formula	C25 H53 Cu N3 Ni O2 P S2
SMILES	C1CC(=O)N2CCN3C(=O)CC[S]4[Cu]5([Ni]234[S]15)[P](C(C)C)(C(C)C)C(C)C.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	7.9606 ± 0.0018 Å
b	9.922 ± 0.002 Å
c	20.38 ± 0.005 Å
α	97.257 ± 0.004°
β	95.754 ± 0.004°
γ	96.484 ± 0.004°
Cell volume	1575.9 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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 all reflections	0.0325
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113964.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4113964.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113964.cif
67240	2012-09-20	cif/ Adding structures of 4113964 via cif-deposit CGI script.	4113964.cif