Crystallography Open Database

Information card for entry 4313291

Preview

Coordinates	4313291.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C10 H18 F6 Fe N4 O6 S2
Calculated formula	C10 H18 F6 Fe N4 O6 S2
SMILES	[Fe]12([NH2]C3CC([NH2]1)CC([NH2]2)C3)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]#CC
Title of publication	High-Nuclearity Metal-Cyanide Clusters: Synthesis, Magnetic Properties, and Inclusion Behavior of Open-Cage Species Incorporating [(tach)M(CN)3] (M = Cr, Fe, Co) Complexes
Authors of publication	Jenny Y. Yang; Matthew P. Shores; Jennifer J. Sokol; Jeffrey R. Long
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1403 - 1419
a	8.247 ± 0.003 Å
b	18.282 ± 0.007 Å
c	13.049 ± 0.005 Å
α	90°
β	94.78 ± 0.008°
γ	90°
Cell volume	1960.6 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0456
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for all reflections	0.077
Weighted residual factors for significantly intense reflections	0.074
Goodness-of-fit parameter for all reflections	0.931
Goodness-of-fit parameter for significantly intense reflections	1.063
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4313291.cif
179188	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 4/31/32.	4313291.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4313291.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 {}'	4313291.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313291.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313291.cif
6360	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313291 via cif-deposit CGI script.	4313291.cif