Crystallography Open Database

Information card for entry 1514652

Preview

Coordinates	1514652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 F0 Fe N8 O
Calculated formula	C22 H13 Fe N8 O
SMILES	[Fe]12([n]3c([nH]c4ccccc34)c3[n]1c(ccc3)c1[nH]c3ccccc3[n]21)(C#N)(C#N)C#N.O
Title of publication	Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Authors of publication	Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2463
a	10.9398 ± 0.0012 Å
b	22.107 ± 0.003 Å
c	16.8809 ± 0.0019 Å
α	90°
β	92.003 ± 0.006°
γ	90°
Cell volume	4080.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514652.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 {}'	1514652.cif
110212	2014-04-18	cif/ Adding structures of 1514650, 1514651, 1514652, 1514653, 1514654 via cif-deposit CGI script.	1514652.cif