Crystallography Open Database

Information card for entry 4500937

Preview

Coordinates	4500937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 N24 Na2 O44 S4 U2
Calculated formula	C48 H66 N24 Na2 O44 S4 U2
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	15.4467 ± 0.0005 Å
b	15.8288 ± 0.0003 Å
c	16.1585 ± 0.0005 Å
α	90°
β	113.284 ± 0.002°
γ	90°
Cell volume	3629.03 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
179540 (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 4/50/09.	4500937.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500937.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.	4500937.cif