Crystallography Open Database

Information card for entry 4113962

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Structure parameters

Formula	C24 H52 B2 Cu2 F8 N4 Ni2 S4
Calculated formula	C24 H52 B2 Cu2 F8 N4 Ni2 S4
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	15.495 ± 0.007 Å
b	12.092 ± 0.006 Å
c	20.25 ± 0.01 Å
α	90°
β	102.751 ± 0.008°
γ	90°
Cell volume	3701 ± 3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4113962.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4113962.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113962.cif
67238	2012-09-20	cif/ Adding structures of 4113962 via cif-deposit CGI script.	4113962.cif