Crystallography Open Database

Information card for entry 4110912

Preview

Coordinates	4110912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 Ni3 P2 S16
Calculated formula	C60 H48 Ni3 P2 S16
SMILES	C12S[Ni]3(SC4=C(S3)SCCS4)SC=1S[Ni]1(S2)SC2S[Ni]3(SC4=C(S3)SCCS4)SC=2S1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Preparation and Characterization of Conducting Trimetallic Nickel-Dithiolene Complexes with Bridging Tetrathiooxalate Ligands
Authors of publication	Kazuya Kubo; Akiko Nakao; Hiroshi M. Yamamoto; Reizo Kato
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12358 - 12359
a	10.925 ± 0.002 Å
b	17.691 ± 0.003 Å
c	17.158 ± 0.003 Å
α	90°
β	94.143 ± 0.003°
γ	90°
Cell volume	3307.5 ± 1 Å³
Cell temperature	297 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	0.726
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110912.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110912.cif
59919	2012-06-14	cif/ Adding structures of 4110912 via cif-deposit CGI script.	4110912.cif