Crystallography Open Database

Information card for entry 4505614

Preview

Coordinates	4505614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H93.5 N25 Nd1.5 O51.5 S3
Calculated formula	C57 H54.5 N25 Nd1.5 O51.5 S3
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	15.7142 ± 0.0009 Å
b	16.0724 ± 0.0007 Å
c	19.3805 ± 0.0008 Å
α	96.914 ± 0.003°
β	110.422 ± 0.003°
γ	106.722 ± 0.004°
Cell volume	4258.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4505614.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505614.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.	4505614.cif