Crystallography Open Database

Information card for entry 7205800

7205799 << 7205800 >> 7205801

Preview

Coordinates	7205800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H39 Br2 Fe O13 S32
Calculated formula	C52 H39 Br2 Fe O13 S32
Title of publication	Coexistence of two donor packing motifs in the stable molecular metal α-‘pseudo-κ’-(BEDT-TTF)4(H3O)[Fe(C2O4)3]·C6H4Br2
Authors of publication	Zorina, Leokadiya V.; Khasanov, Salavat S.; Simonov, Sergey V.; Shibaeva, Rimma P.; Zverev, Vladimir N.; Canadell, Enric; Prokhorova, Tatiana G.; Yagubskii, Eduard B.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	2430
a	10.2479 ± 0.0004 Å
b	19.6937 ± 0.0009 Å
c	36.3999 ± 0.0015 Å
α	88.258 ± 0.003°
β	88.801 ± 0.003°
γ	89.558 ± 0.004°
Cell volume	7341 ± 0.5 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.1195
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1
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
180389 (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 7/20/58.	7205800.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205800.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205800.cif
21015	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205800 via cif-deposit CGI script.	7205800.cif