Crystallography Open Database

Information card for entry 1514651

Preview

Coordinates	1514651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 B2 Co F8 N5 O
Calculated formula	C29 H27 B2 Co F8 N5 O
SMILES	[Co]1234([OH2])[n]5c(cccc5)C(c5[n]1c(C(c1[n]2cccc1)(c1[n]4cccc1)C)ccc5)(c1[n]3cccc1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	21.346 ± 0.005 Å
b	12.362 ± 0.005 Å
c	12.855 ± 0.004 Å
α	90°
β	120.033 ± 0.013°
γ	90°
Cell volume	2936.7 ± 1.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1514651.cif
110212	2014-04-18	cif/ Adding structures of 1514650, 1514651, 1514652, 1514653, 1514654 via cif-deposit CGI script.	1514651.cif