Crystallography Open Database

Information card for entry 4113657

Preview

Coordinates	4113657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H62 Cu2 K2 N4 Ni2 O9 S4
Calculated formula	C43 H62 Cu2 K2 N4 Ni2 O9 S4
SMILES	[Ni]123[S]4C(C)(C)C(=O)N1c1c(cccc1)N3C(=O)C(C)(C)[S]2[Cu]1[S]2[Ni]35[S]([Cu]14)C(C)(C)C(=O)N5c1c(cccc1)N3C(=O)C2(C)C.[K+].[K+].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
Title of publication	Thiolate-Bridged Nickel-Copper Complexes: A Binuclear Model for the Catalytic Site of Acetyl Coenzyme A Synthase?
Authors of publication	Rangan Krishnan; Janis K. Voo; Charles G. Riordan; Lev Zahkarov; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4422 - 4423
a	18.1866 ± 0.0012 Å
b	14.585 ± 0.001 Å
c	20.3877 ± 0.0014 Å
α	90°
β	99.295 ± 0.001°
γ	90°
Cell volume	5336.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	4113657.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113657.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113657.cif
66923	2012-09-17	cif/ Adding structures of 4113657 via cif-deposit CGI script.	4113657.cif