Crystallography Open Database

Information card for entry 4332551

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Coordinates	4332551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H98 Cl3 Co N36 O33
Calculated formula	C52 H64 Cl3 Co N36 O33
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	22.8936 ± 0.0007 Å
b	16.4505 ± 0.0005 Å
c	24.9447 ± 0.0008 Å
α	90°
β	105.693 ± 0.001°
γ	90°
Cell volume	9044.3 ± 0.5 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.1277
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation probe	x-ray
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
179428 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/25.	4332551.cif
98380	2014-01-30	cif/ Adding structures of 4332551 via cif-deposit CGI script.	4332551.cif