Crystallography Open Database

Information card for entry 4123650

Preview

Coordinates	4123650.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe2(DSBDC)
Formula	C7 H8 Fe N O3.25 S
Calculated formula	C7 H8 Fe N O3.25167 S
Title of publication	Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O).
Authors of publication	Sun, Lei; Hendon, Christopher H.; Minier, Mikael A.; Walsh, Aron; Dincă, Mircea
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6164 - 6167
a	27.551 ± 0.004 Å
b	27.551 ± 0.004 Å
c	7.1879 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	4725.1 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1402
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123650.cif
138240	2015-06-05	cif/ Updating files of 4123650 Original log message: Adding full bibliography for 4123650.cif.	4123650.cif
136777	2015-05-18	cif/ Adding structures of 4123650 via cif-deposit CGI script.	4123650.cif