Crystallography Open Database

Information card for entry 4303171

Preview

Coordinates	4303171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 Ni O4 P2 S4
Calculated formula	C60 H44 Ni O4 P2 S4
SMILES	C12C(=CC(=O)C(=O)C=1)S[Ni]1(S2)SC2C(=CC(=O)C(=O)C=2)S1.c1ccccc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Electronic Structure, and Structural Characterization of the New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives
Authors of publication	Dimitri Coucouvanis; Alok R. Paital; Qinwei Zhang; Nicolai Lehnert; Reinhart Ahlrichs; Karin Fink; Dieter Fenske; Annie K. Powell; Yanhua Lan
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8830 - 8844
a	10.7256 ± 0.0006 Å
b	14.6763 ± 0.0008 Å
c	15.8167 ± 0.0008 Å
α	90°
β	92.133 ± 0.001°
γ	90°
Cell volume	2488 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179069 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/31.	4303171.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303171.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303171.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.	4303171.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303171.cif