Crystallography Open Database

Information card for entry 4079683

Preview

Coordinates	4079683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H Cl3 Fe2 O6 S2
Calculated formula	C12 H Cl3 Fe2 O6 S2
Title of publication	Cyclic Voltammetric Studies of Chlorine-Substituted Diiron Benzenedithiolato Hexacarbonyl Electrocatalysts Inspired by the [FeFe]-Hydrogenase Active Site
Authors of publication	Donovan, Elizabeth S.; McCormick, Joseph J.; Nichol, Gary S.; Felton, Greg A. N.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8067
a	7.5788 ± 0.0005 Å
b	8.8191 ± 0.0006 Å
c	14.7063 ± 0.0009 Å
α	88.938 ± 0.004°
β	80.939 ± 0.004°
γ	64.881 ± 0.004°
Cell volume	877.59 ± 0.1 Å³
Cell temperature	100 ± 2 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	0.0506
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178685 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/96.	4079683.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079683.cif
72525	2013-01-21	cif/ Adding structures of 4079683 via cif-deposit CGI script.	4079683.cif