Crystallography Open Database

Information card for entry 4505609

Preview

Coordinates	4505609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H86 Lu2 N26 O49 S2
Calculated formula	C50 H76 Lu2 N26 O49 S2
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	13.5294 ± 0.0004 Å
b	19.5106 ± 0.0006 Å
c	15.6824 ± 0.0006 Å
α	90°
β	103.46 ± 0.002°
γ	90°
Cell volume	4025.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179591 (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 4/50/56.	4505609.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505609.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.	4505609.cif