Crystallography Open Database

Information card for entry 2242235

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Structure parameters

Chemical name	Poly[diaquabis(μ~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
Formula	C18 H10 Ca2 Cu O14
Calculated formula	C18 H10 Ca2 Cu O14
SMILES	[Cu]1(OC(=O)c2cc(cc(c2)C(=O)[O-])C(=O)[O-])(OC(=O)c2cc(cc(c2)C(=O)[O-])C(=O)[O-])OC(=O)c2cc(cc(c2)C(=O)O[Cu]OC(=O)c2cc(cc(c2)C(=O)O1)C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].O.O.O.O
Title of publication	Crystal structure of a heterometallic coordination polymer: poly[diaquabis(μ~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
Authors of publication	Zhang, Feng; Zhang, Bing-Guang
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	835 - 837
a	6.664 ± 0.003 Å
b	8.754 ± 0.004 Å
c	8.925 ± 0.004 Å
α	103.065 ± 0.004°
β	110.14 ± 0.004°
γ	92.776 ± 0.005°
Cell volume	471.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0295
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199198 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242235 via cif-deposit CGI script.	2242235.cif 2242235.hkl