Crystallography Open Database

Information card for entry 4316048

Preview

Coordinates	4316048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 B2 F8 Fe4 N2 O14 S4
Calculated formula	C32 H44 B2 F8 Fe4 N2 O14 S4
SMILES	[B](F)(F)(F)[F-].C(#[O])[Fe]12(C#[O])(C#[O])[S]3[Fe]1(C#[O])(C#[O])(C#[O])[S]2CC[NH+](CC[S]1[Fe]2(C#[O])(C#[O])(C#[O])[S](CC[NH+](CC3)CCC)[Fe]12(C#[O])(C#[O])C#[O])CCC.O=C(C)C.[B](F)(F)(F)[F-].O=C(C)C
Title of publication	Secondary Coordination Sphere Interactions within the Biomimetic Iron Azadithiolate Complexes Related to Fe-Only Hydrogenase: Dynamic Measure of Electron Density about the Fe Sites
Authors of publication	Yu-Chiao Liu; Ling-Kuang Tu; Tao-Hung Yen; Gene-Hsiang Lee; Shu-Ting Yang; Ming-Hsi Chiang
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6409 - 6420
a	7.973 ± 0.0003 Å
b	12.1333 ± 0.0005 Å
c	13.187 ± 0.0005 Å
α	78.783 ± 0.002°
β	76.187 ± 0.002°
γ	89.577 ± 0.002°
Cell volume	1214.12 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179240 (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 4/31/60.	4316048.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 {}'	4316048.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316048.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316048.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' ) &	4316048.cif
9223	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316048 via cif-deposit CGI script.	4316048.cif