Crystallography Open Database

Information card for entry 7200336

7200335 << 7200336 >> 7200337

Preview

Coordinates	7200336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Br2 Fe2 N2 S12
Calculated formula	C40 H30 Br2 Fe2 N2 S12
Title of publication	Cation and ligand roles in the coordination of FeIII bisdithiolene complexes; the crystal structures of (BrBzPy)2[Fe(qdt)2]2 and [Fe(α-tpdt)2]22− salts
Authors of publication	Neves, Ana Isabel Soares; Santos, Isabel Cordeiro; Belo, Dulce; Almeida, Manuel
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1046
a	9.3573 ± 0.0005 Å
b	25.3284 ± 0.0015 Å
c	10.0811 ± 0.0006 Å
α	90°
β	100.854 ± 0.003°
γ	90°
Cell volume	2346.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1621
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
180334 (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 7/20/03.	7200336.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200336.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200336.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200336.cif