Crystallography Open Database

Information card for entry 7111498

Preview

Coordinates	7111498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Fe2 N2 O6 P2 S2
Calculated formula	C18 H26 Fe2 N2 O6 P2 S2
SMILES	[Fe]12([Fe]3([S]1CN(c1ccc(cc1)N(=O)=O)C[S]23)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O]
Title of publication	An insight into the protonation property of a diiron azadithiolate complex pertinent to the active site of Fe-only hydrogenases
Authors of publication	Dong, Weibing; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Li, Guanghua; Wang, Fujun; Sun, Licheng
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	3
Pages of publication	305 - 307
a	13.248 ± 0.003 Å
b	14.676 ± 0.003 Å
c	15.028 ± 0.003 Å
α	64.96 ± 0.03°
β	82.4 ± 0.03°
γ	82.83 ± 0.03°
Cell volume	2616.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
180228 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14.	7111498.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7111498.cif
96546	2014-01-29	cif/ Adding structures of 7111498, 7111499 via cif-deposit CGI script.	7111498.cif