Crystallography Open Database

Information card for entry 2238689

Preview

Coordinates	2238689.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[triaquacopper(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Formula	C9 H10 Cu O9
Calculated formula	C9 H10 Cu O9
SMILES	[Cu](OC(=O)c1cc(C(=O)[O-])cc(c1)C(=O)O)([OH2])([OH2])([OH2])OC(=O)c1cc(C(=O)O[Cu]([OH2])([OH2])[OH2])cc(c1)C(=O)O
Title of publication	<i>catena</i>-Poly[[triaquacopper(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Authors of publication	Ma, Yu-Hong; Ma, Pi-Zhuang; Yao, Ting; Hao, Jing-Tuan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m538
a	6.8551 ± 0.0014 Å
b	18.892 ± 0.004 Å
c	10.716 ± 0.003 Å
α	90°
β	126.87 ± 0.02°
γ	90°
Cell volume	1110.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0476
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238689.cif
89648	2013-11-06	cif/ Adding structures of 2238689 via cif-deposit CGI script.	2238689.cif