Crystallography Open Database

Information card for entry 4306994

Preview

Coordinates	4306994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 Ni O10 S2 W2
Calculated formula	C20 H20 N2 Ni O10 S2 W2
SMILES	[W]([S]1[Ni]23[S]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])CC[N]43CCC[N]2(CC1)CCC4)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Control of S-Based Aggregation: Designed Synthesis of NiM2 and Ni2M Trinuclear Complexes
Authors of publication	Stephen P. Jeffery; Michael L. Singleton; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	179 - 185
a	10.4829 ± 0.0007 Å
b	10.5887 ± 0.0007 Å
c	13.7992 ± 0.0008 Å
α	106.304 ± 0.005°
β	96.606 ± 0.004°
γ	112.242 ± 0.004°
Cell volume	1317.83 ± 0.16 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0562
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
258736 (current)	2020-11-05	cif/4 Fixing wrong Z values and formulae	4306994.cif
179107	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 4/30/69.	4306994.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306994.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306994.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.	4306994.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306994.cif