Crystallography Open Database

Information card for entry 7206316

7206315 << 7206316 >> 7206317

Preview

Coordinates	7206316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Fe N3 O6 S4
Calculated formula	C14 H12 Fe N3 O6 S4
SMILES	C1(=O)C(=O)S[Fe]2(N=O)(S1)SC(=O)C(=O)S2.c1c[nH+]ccc1c1cc[nH+]cc1.O
Title of publication	The use of [Fe(dithiooxalate)2(NO)]2− as a tecton in crystal engineering
Authors of publication	Kara, Hulya; Adams, Christopher J.; Schwarz, Björn; Orpen, A. Guy
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	5082
a	10.07 ± 0.002 Å
b	10.547 ± 0.002 Å
c	10.69 ± 0.002 Å
α	71.61 ± 0.03°
β	68.23 ± 0.03°
γ	62.68 ± 0.03°
Cell volume	922.1 ± 0.4 Å³
Cell temperature	100 ± 3 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206316.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206316.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206316.cif
23596	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206316, 7206317, 7206318 via cif-deposit CGI script.	7206316.cif