Crystallography Open Database

Information card for entry 4318960

Preview

Coordinates	4318960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Cl2 F12 Fe2 N7 P2 S2
Calculated formula	C18 H29 Cl2 F12 Fe2 N7 P2 S2
SMILES	[Fe]12([S](CCC[S]23)[Fe]3(C#[N]C)(C#[N]C)(C#[N]C)C1=NC)(C#[N]C)(C#[N]C)C#[N]C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
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	9.984 ± 0.003 Å
b	15.877 ± 0.004 Å
c	22.094 ± 0.006 Å
α	90°
β	99.658 ± 0.005°
γ	90°
Cell volume	3452.6 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1649
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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.	4318960.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 {}'	4318960.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318960.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318960.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' ) &	4318960.cif
15688	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318960 via cif-deposit CGI script.	4318960.cif