Crystallography Open Database

Information card for entry 4332552

Preview

Coordinates	4332552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C292 H519 Cl3 Co N196 O207.5
Calculated formula	C389.44 H400.32 Cl4 Co1.32 N261.36 O276.72
Title of publication	Jørgensen Complex within a Molecular Container: Selective Encapsulation oftrans-[Co(en)2Cl2]+into Cucurbit[8]uril and Influence of Inclusion on Guest's Properties
Authors of publication	Mitkina, Tatiana V.; Sokolov, Maxim N.; Naumov, Dmitry Y.; Kuratieva, Natalia V.; Gerasko, Olga A.; Fedin, Vladimir P.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	17
Pages of publication	6950 - 6955
a	28.2264 ± 0.0006 Å
b	28.2264 ± 0.0006 Å
c	21.7921 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	17362.4 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.2901
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332552.cif
98381	2014-01-30	cif/ Adding structures of 4332552 via cif-deposit CGI script.	4332552.cif