Crystallography Open Database

Information card for entry 2207021

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Structure parameters

Chemical name	catena-Poly[[aqua(piperazin-1-ium-κN^4^)copper(II)]-μ-5- sulfonatoisophthalato-κO^1^:κO^3^]
Formula	C12 H16 Cu N2 O8 S
Calculated formula	C12 H16 Cu N2 O8 S
SMILES	[Cu](OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-])([OH2])([NH]1CC[NH2+]CC1)OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)O[Cu]([OH2])[NH]1CC[NH2+]CC1
Title of publication	<i>catena</i>-Poly[[aqua(piperazin-1-ium-κ<i>N</i>^4^)copper(II)]-μ-5-sulfonatoisophthalato-κ<i>O</i>^1^:κ<i>O</i>^3^]
Authors of publication	Qing-Yan Liu; Li Xu
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	m1972 - m1974
a	7.4257 ± 0.0012 Å
b	17.214 ± 0.002 Å
c	12.028 ± 0.002 Å
α	90°
β	106.863 ± 0.007°
γ	90°
Cell volume	1471.4 ± 0.4 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0948
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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