Crystallography Open Database

Information card for entry 4509280

Preview

Coordinates	4509280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 N20 O22 Re2 U
Calculated formula	C30 H30 N20 O22 Re2 U
SMILES	[U]1234(=O)(=O)[O]=C5N6C7N8C(=O)N9C7N5CN5C(=[O]1)N1C7N(C(=O)N(C9)C57)CN5C7N(C1)C(=[O]2)N1C7N(C5=O)CN2C5N(C1)C(=[O]3)N1C5N(C2=O)CN2C3N(C1)C(=[O]4)N(C3N(C2=O)C8)C6.[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].O.O
Title of publication	Uranyl Ion Complexes with Cucurbit[5]uril: from Molecular Capsules to Uranyl-Organic Frameworks
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1208 - 1215
a	26.4815 ± 0.0011 Å
b	26.4815 ± 0.0011 Å
c	13.5552 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9505.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179628 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509280.cif
132269	2015-02-22	cif/4/50/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4509280, 4509281, 4509282, 4509283, 4509284.	4509280.cif
97204	2014-01-29	cif/ Adding structures of 4509280, 4509281, 4509282, 4509283, 4509284 via cif-deposit CGI script.	4509280.cif