Crystallography Open Database

Information card for entry 4113658

Preview

Coordinates	4113658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H62 B Cu N2 Ni S5
Calculated formula	C32 H62 B Cu N2 Ni S5
SMILES	[Ni]123[S]4[Cu]5([S]1CC[N]3(CCC[N]2(CC4)CC)CC)[S](C[B](C[S]5C(C)(C)C)(CSC(C)(C)C)c1ccccc1)C(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	12.201 ± 0.0011 Å
b	13.55 ± 0.0012 Å
c	13.9605 ± 0.0013 Å
α	98.423 ± 0.002°
β	111.255 ± 0.001°
γ	110.379 ± 0.002°
Cell volume	1915.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.079
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178907 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113658.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113658.cif
66924	2012-09-17	cif/ Adding structures of 4113658 via cif-deposit CGI script.	4113658.cif