Crystallography Open Database

Information card for entry 7203158

7203157 << 7203158 >> 7203159

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Coordinates	7203158.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
Formula	C25 H16 Fe N6 O S16
Calculated formula	C25 H16 Fe N6 O S16
Title of publication	Molecular conductors with the common and robust building block (BEDT-TTF)2NP (NP = [FeNO(CN)5]2‒) but different band filling
Authors of publication	Simonov, S. V.; Zorina, L. V.; Khasanov, S. S.; Shibaeva, R. P.; Shevyakova, I. Yu.; Buravov, L. I.; Yagubskii, E. B.; Canadell, E.
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	8
Pages of publication	787
a	6.686 ± 0.001 Å
b	8.672 ± 0.001 Å
c	16.095 ± 0.003 Å
α	99.91 ± 0.01°
β	101.54 ± 0.01°
γ	94.59 ± 0.01°
Cell volume	894.3 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0913
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180362 (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 7/20/31.	7203158.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203158.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203158.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203158.cif