Crystallography Open Database

Information card for entry 4505610

Preview

Coordinates	4505610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H65 Er2 F6 N24 O38.5 S4
Calculated formula	C52 H64 Er2 F6 N24 O38.5 S4
Title of publication	Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and Cucurbit[6]uril
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1632
a	15.1723 ± 0.0004 Å
b	17.3255 ± 0.0005 Å
c	15.1843 ± 0.0003 Å
α	90°
β	112.784 ± 0.002°
γ	90°
Cell volume	3680.01 ± 0.17 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	0.0502
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4505610.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505610.cif
51830	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505602, 4505603, 4505604, 4505605, 4505606, 4505607, 4505608, 4505609, 4505610, 4505611, 4505612, 4505613, 4505614 via cif-deposit CGI script.	4505610.cif