Crystallography Open Database

Information card for entry 4310018

Preview

Coordinates	4310018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tris(triethylsulfonium) hexaiodoneodymate
Chemical name	Tris(triethylsulfonium) hexaiodoneodymate
Formula	C18.2 H30 I6 Nd S3
Calculated formula	C18 I6 Nd S3
SMILES	[Nd](I)(I)(I)([I-])([I-])[I-].[S+](CC)(CC)CC.[S+](CC)(CC)CC.[S+](CC)(CC)CC
Title of publication	Rare-Earth Iodides in Ionic Liquids: The Crystal Structure of [SEt3]3[LnI6] (Ln = Nd, Sm)
Authors of publication	Arash Babai; Anja-Verena Mudring
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8168 - 8169
a	19.426 ± 0.002 Å
b	18.163 ± 0.003 Å
c	21.435 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7563 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.4693
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.3147
Goodness-of-fit parameter for all reflections included in the refinement	0.572
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.	4310018.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310018.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310018.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310018.cif