Crystallography Open Database

Information card for entry 2019169

2019168 << 2019169 >> 2019170

Preview

Coordinates	2019169.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[μ-aqua-aqua-μ~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
Formula	C9 H8 K2 O11 S
Calculated formula	C9 H8 K2 O11 S
SMILES	[K+].[K+].S(=O)(=O)([O-])c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.O.O
Title of publication	A three-dimensional polymeric potassium complex of 5-sulfonobenzene-1,2,4-tricarboxylic acid: poly[μ-aqua-aqua-μ~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
Authors of publication	Xiong, Wei-Lu; Wang, Yu-Ling; Liu, Qing-Yan
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1132 - 1135
a	11.4108 ± 0.0006 Å
b	7.1795 ± 0.0004 Å
c	16.9372 ± 0.0009 Å
α	90°
β	95.774 ± 0.001°
γ	90°
Cell volume	1380.52 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.0364
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019169.cif
89547	2013-11-06	cif/ Adding structures of 2019169 via cif-deposit CGI script.	2019169.cif