Crystallography Open Database

Information card for entry 4500933

Preview

Coordinates	4500933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H71.5 N24 Na1.5 O52 U6
Calculated formula	C39.5 H45.5 N24 Na1.5 O52 U6
Title of publication	Uranyl‒Alkali Metal Ion Heterometallic Complexes with Cucurbit[6]uril and a Sulfonated Catechol
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	7
Pages of publication	3282
a	12.549 ± 0.0004 Å
b	16.2908 ± 0.001 Å
c	21.7839 ± 0.0013 Å
α	98.551 ± 0.002°
β	105.403 ± 0.003°
γ	102.939 ± 0.003°
Cell volume	4080.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4500933.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500933.cif
34694	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500932, 4500933, 4500934, 4500935, 4500936, 4500937, 4500938 via cif-deposit CGI script.	4500933.cif