Crystallography Open Database

Information card for entry 1514980

Preview

Coordinates	1514980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Fe O6 Pt S4
Calculated formula	C31 H28 Fe O6 Pt S4
SMILES	[Pt]1234[Fe]([O]=C(S2)c2ccccc2)([O]=C(S1)c1ccccc1)([O]=C(S4)c1ccccc1)([O]=C(S3)c1ccccc1)[OH2].C(=O)(C)C
Title of publication	Antiferromagnetic coupling across a tetrametallic unit through noncovalent interactions
Authors of publication	Dahl, Eric W.; Baddour, Frederick G.; Fiedler, Stephanie R.; Hoffert, Wesley A.; Shores, Matthew P.; Yee, Gordon T.; Djukic, Jean-Pierre; Bacon, Jeffrey W.; Rheingold, Arnold L.; Doerrer, Linda H.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	602
a	14.6379 ± 0.0006 Å
b	11.5625 ± 0.0005 Å
c	18.7162 ± 0.0008 Å
α	90°
β	96.152 ± 0.002°
γ	90°
Cell volume	3149.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0285
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514980.cif
110833	2014-04-20	cif/ Adding structures of 1514980, 1514981, 1514982, 1514983 via cif-deposit CGI script.	1514980.cif