Crystallography Open Database

Information card for entry 4119390

4119389 << 4119390 >> 4119391

Preview

Coordinates	4119390.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentakis(3,6-bis(pyrid-2-yl)-1,2,4,5-tetrazine-N,N',N'',N''') -decakis(acetonitrile-N)-pentairon(II)bis hexafluoroantimonate(V) clathrate octakis(hexafluoroantimonate(V)) acetonitrile solvate
Formula	C80 H70 F60 Fe5 N40 Sb10
Calculated formula	C80 H70 F60 Fe5 N40 Sb10
Title of publication	Supramolecular Architectures with π-Acidic 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Cavities: Role of Anion-π Interactions in the Remarkable Stability of Fe(II) Metallacycles in Solution
Authors of publication	Helen T. Chifotides; Ian D. Giles; Kim R. Dunbar
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	3039 - 3055
a	11.824 ± 0.011 Å
b	37.92 ± 0.04 Å
c	34.12 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	15298 ± 3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2411
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2404
Goodness-of-fit parameter for all reflections included in the refinement	0.714
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178964 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/93.	4119390.cif
103541	2014-03-05	cif/ Adding structures of 4119390 via cif-deposit CGI script.	4119390.cif