Crystallography Open Database

Information card for entry 4327850

Preview

Coordinates	4327850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 N3 O14 Tb
Calculated formula	C6 H16 N3 O14 Tb
SMILES	[Tb]12345([O]=N(=O)O1)([O]=N(=O)O2)([OH][C@@H]([C@@H]([OH]4)CO)C[OH]3)([O]=N(=O)O5)[OH]CC.[Tb]12345([O]=N(=O)O1)([O]=N(=O)O2)([OH][C@H]([C@H]([OH]4)CO)C[OH]3)([O]=N(=O)O5)[OH]CC
Title of publication	Interactions between Metal Ions and Carbohydrates. Spectroscopic Characterization and the Topology Coordination Behavior of Erythritol with Trivalent Lanthanide Ions
Authors of publication	Limin Yang; Xiaohui Hua; Junhui Xue; Qinghua Pan; Lei Yu; Weihong Li; Yizhuang Xu; Guozhong Zhao; Liming Liu; Kexin Liu; Jia'er Chen; Jinguang Wu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	499 - 510
a	7.8085 ± 0.0016 Å
b	12.923 ± 0.003 Å
c	15.129 ± 0.003 Å
α	90°
β	101.04 ± 0.03°
γ	90°
Cell volume	1498.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1079
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2395
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179381 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327850.cif
76772	2013-03-21	cif/ Adding structures of 4327850 via cif-deposit CGI script.	4327850.cif