Crystallography Open Database

Information card for entry 4501417

Preview

Coordinates	4501417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H84 K2 N24 O44 S2 U
Calculated formula	C50 H62 K2 N24 O44 S2 U
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	12.3243 ± 0.0005 Å
b	15.8934 ± 0.0006 Å
c	39.6333 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	7763.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	4501417.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501417.cif
34895	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501413, 4501414, 4501415, 4501416, 4501417, 4501418 via cif-deposit CGI script.	4501417.cif