Crystallography Open Database

Information card for entry 4308594

Preview

Coordinates	4308594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H64 Br2 Cl10 Cu2 N6 Ni3 S6
Calculated formula	C32 H64 Br2 Cl10 Cu2 N6 Ni3 S6
SMILES	Br[Cu]12[S]3[Ni]45[S]([Cu]([S]6[Ni]78[S]1CC[N]17CC[N]8(CCC1)CC6)[S]1[Ni]67[S]2CC[N]26CC[N]7(CCC2)CC1)CC[N]15CC[N]4(CC3)CCC1.[Br-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
Title of publication	N2S2Ni Metallodithiolate Complexes as Ligands: Structural and Aqueous Solution Quantitative Studies of the Ability of Metal Ions to Form M-S-Ni Bridges to Mercapto Groups Coordinated to Nickel(II). Implications for Acetyl Coenzyme A Synthase
Authors of publication	Melissa L. Golden; Curtis M. Whaley; Marilyn V. Rampersad; Joseph H. Reibenspies; Robert D. Hancock; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	875 - 883
a	15.0126 ± 0.001 Å
b	15.1206 ± 0.0011 Å
c	25.0679 ± 0.0017 Å
α	90°
β	102.971 ± 0.004°
γ	90°
Cell volume	5545.2 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0682
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308594.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308594.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308594.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308594.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308594.cif