Crystallography Open Database

Information card for entry 7009345

Preview

Coordinates	7009345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 Fe N6 P2 S6
Calculated formula	C60 H40 Fe N6 P2 S6
SMILES	C1(S[Fe]23(SC(C#N)=C(S3)C#N)(SC(=C(S2)C#N)C#N)SC=1C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal supramolecular motifs for [Ph4P]+ salts of [M(mnt)2]2−, [M(mnt)2]−, [{M(mnt)2}2]2−, [M(mnt)3]3− and [M(mnt)3]2− (mnt2− = maleonitriledithiolate) †
Authors of publication	Lewis, Gareth R.; Dance, Ian
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	18
Pages of publication	3176
a	20.401 ± 0.005 Å
b	15.487 ± 0.004 Å
c	17.965 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5676 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.249
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	0.745
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179797 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/93.	7009345.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009345.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009345.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009345.cif