Crystallography Open Database

Information card for entry 4113159

Preview

Coordinates	4113159.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)[Ni(NpPepS)Cu(neo)].0.5Et2O.0.5H2O
Formula	C48 H49.5 Cu N5 Ni O3 S2
Calculated formula	C48 H48.5 Cu N5 Ni O3 S2
SMILES	[Ni]123N4c5cccc6cccc(N3C(=O)c3c([S]1[Cu]1([S]2c2c(C4=O)cccc2)[n]2c(C)ccc4ccc7ccc([n]1c7c24)C)cccc3)c56.[N+](CC)(CC)(CC)CC.O(CC)CC.O
Title of publication	Structural Models of the Bimetallic Subunit at the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Binuclear Sulfur-Bridged Ni-Cu and Ni-Ni Complexes and Their Reactions with CO
Authors of publication	Todd C. Harrop; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14714 - 14715
a	12.4276 ± 0.0018 Å
b	17.482 ± 0.002 Å
c	22.792 ± 0.003 Å
α	108.535 ± 0.004°
β	93.198 ± 0.006°
γ	110.092 ± 0.006°
Cell volume	4332.8 ± 1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113159.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113159.cif
65580	2012-09-05	cif/ Adding structures of 4113159 via cif-deposit CGI script.	4113159.cif