Crystallography Open Database

Information card for entry 4113963

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Structure parameters

Formula	C47 H70 B Cu N3 Ni P S2
Calculated formula	C47 H70 B Cu N3 Ni P S2
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	17.858 ± 0.004 Å
b	10.954 ± 0.002 Å
c	24.49 ± 0.005 Å
α	90°
β	91.969 ± 0.004°
γ	90°
Cell volume	4787.8 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1718
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4113963.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4113963.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113963.cif
67239	2012-09-20	cif/ Adding structures of 4113963 via cif-deposit CGI script.	4113963.cif