Crystallography Open Database

Information card for entry 7209927

7209926 << 7209927 >> 7209928

Preview

Coordinates	7209927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H18 Lu2 O56 S12
Calculated formula	C36 H18 Lu2 O56 S12
SMILES	c1(cc2c(c(c1)Sc1cc(S(=O)(=O)[O-])cc(Sc3cc(S(=O)(=O)[O-])cc(Sc4cc(cc(c4O)Sc4cc(S(=O)(=O)[O-])cc(Sc5cc(S(=O)(=O)[O-])cc(S2)c5O)c4O)S(=O)(=O)[O-])c3O)c1O)O)S(=O)(=O)[O-].[Lu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.[Lu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
Title of publication	Supramolecular assemblies with water-soluble p-sulfonatothiacalix[6]arene lanthanide complexes: one-dimensional ‘ladder-type’ coordination polymers and one-dimensional hydrogen-bonded polymers
Authors of publication	Yamada, Manabu; Hamada, Fumio
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	28
Pages of publication	5703
a	14.9888 ± 0.0007 Å
b	12.4793 ± 0.0006 Å
c	20.4181 ± 0.001 Å
α	90°
β	109.189 ± 0.0015°
γ	90°
Cell volume	3607 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180430 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209927.cif
86880	2013-07-12	cif/ Adding structures of 7209924, 7209925, 7209926, 7209927, 7209928, 7209929, 7209930 via cif-deposit CGI script.	7209927.cif