Crystallography Open Database

Information card for entry 4327849

Preview

Coordinates	4327849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H34 Cl6 O14 Tb2
Calculated formula	C12 H34 Cl6 O14 Tb2
SMILES	C1[OH][Tb]23([OH]C[C@@H]([OH]2)[C@H]1O)([OH][C@@H](C[OH]3)[C@H]1C[OH][Tb]23([OH]C[C@@H]([C@@H](C[OH]3)O)[OH]2)([OH]1)([OH2])(Cl)Cl)([OH2])(Cl)Cl.[Cl-].[Cl-]
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	7.112 ± 0.0014 Å
b	8.719 ± 0.0017 Å
c	12.492 ± 0.003 Å
α	69.99 ± 0.03°
β	76.44 ± 0.03°
γ	66.88 ± 0.03°
Cell volume	664.9 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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.	4327849.cif
76771	2013-03-21	cif/ Adding structures of 4327849 via cif-deposit CGI script.	4327849.cif