Crystallography Open Database

Information card for entry 7052870

Preview

Coordinates	7052870.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cobaltocenium triiodide
Formula	C10 H10 Co I
Calculated formula	C10 H10 Co I
SMILES	[cH]12[cH]3[cH]4[cH]5[Co]6789134([cH]1[cH]6[cH]7[cH]9[cH]81)[cH]25.[I-]
Title of publication	Blue and red shift hydrogen bonds in crystalline cobaltocinium complexes
Authors of publication	Diana, Eliano; Chierotti, Michele R.; Marchese, Edoardo M. C.; Croce, Gianluca; Milanesio, Marco; Stanghellini, Pier Luigi
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	4
Pages of publication	1099
a	11.524 ± 0.005 Å
b	9.41 ± 0.005 Å
c	9.133 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	990.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.32
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
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052870.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052870.cif
52199	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7052870, 7052871 via cif-deposit CGI script.	7052870.cif