Crystallography Open Database

Information card for entry 4501414

Preview

Coordinates	4501414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H66 N25 Na O40 S2 U2
Calculated formula	C50 H52 N25 Na O40 S2 U2
Title of publication	Coordination Polymers and Frameworks in Uranyl Ion Complexes with Sulfonates and Cucurbit[6]uril
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5702
a	12.3287 ± 0.0005 Å
b	12.7531 ± 0.0006 Å
c	13.0826 ± 0.0006 Å
α	117.076 ± 0.002°
β	90.143 ± 0.003°
γ	93.097 ± 0.003°
Cell volume	1828.01 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
179545 (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 4/50/14.	4501414.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501414.cif
34895	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501413, 4501414, 4501415, 4501416, 4501417, 4501418 via cif-deposit CGI script.	4501414.cif