Crystallography Open Database

Information card for entry 4318959

Preview

Coordinates	4318959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Fe2 N4 O2 S2
Calculated formula	C12 H16 Fe2 N4 O2 S2
SMILES	[Fe]12([Fe]3([S]1CC[S]23)(C#[N]C)(C#[N]C)C#[O])(C#[N]C)(C#[N]C)C#[O]
Title of publication	New Class of Diiron Dithiolates Related to the Fe-Only Hydrogenase Active Site: Synthesis and Characterization of [Fe2(SR)2(CNMe)7]2+
Authors of publication	Joshua D. Lawrence; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6193 - 6195
a	8.65 ± 0.002 Å
b	14.336 ± 0.004 Å
c	14.516 ± 0.003 Å
α	90°
β	97.827 ± 0.005°
γ	90°
Cell volume	1783.3 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179269 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89.	4318959.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318959.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318959.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318959.cif
15687	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318959 via cif-deposit CGI script.	4318959.cif