Crystallography Open Database

Information card for entry 4505611

Preview

Coordinates	4505611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H84 Cl2 Er2 N24 O42 S2
Calculated formula	C50 H76 Cl2 Er2 N24 O42 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	13.7752 ± 0.0003 Å
b	19.3137 ± 0.0005 Å
c	15.5268 ± 0.0003 Å
α	90°
β	104.392 ± 0.002°
γ	90°
Cell volume	4001.27 ± 0.16 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4505611.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505611.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.	4505611.cif