Crystallography Open Database

Information card for entry 4308595

Preview

Coordinates	4308595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H66 B2 Cl2 F8 N6 Ni3 O3 S6 Zn2
Calculated formula	C30 H66 B2 Cl2 F8 N6 Ni3 O3 S6 Zn2
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	11.715 ± 0.002 Å
b	13.992 ± 0.003 Å
c	17.51 ± 0.004 Å
α	100.72 ± 0.004°
β	105.571 ± 0.003°
γ	110.265 ± 0.003°
Cell volume	2467 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	4308595.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308595.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308595.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.	4308595.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).	4308595.cif