Crystallography Open Database

Information card for entry 7009346

Preview

Coordinates	7009346.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=1C#N)(SC(=C(S2)C#N)C#N)SC(=C(S3)C#N)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](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	27.978 ± 0.006 Å
b	13.402 ± 0.003 Å
c	19.882 ± 0.004 Å
α	90°
β	130.09 ± 0.03°
γ	90°
Cell volume	5703 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1327
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.716
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.	7009346.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009346.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009346.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009346.cif