Crystallography Open Database

Information card for entry 4502694

Preview

Coordinates	4502694.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[daxH2][Cu(II)(mal)2(H2O)].2H2O
Chemical name	[daxH2][Cu(II)(mal)2(H2O)].2H2O
Formula	C14 H24 Cu N2 O11
Calculated formula	C14 H24 Cu N2 O11
SMILES	[Cu]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)[OH2].O.O.c1c(ccc(c1)C[NH3+])C[NH3+]
Title of publication	Crystal Engineering of a Series of Arylammonium Copper(II) Malonates
Authors of publication	Keene, Tony D.; Zimmermann, Iwan; Neels, Antonia; Sereda, Olha; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1854
a	8.4845 ± 0.0008 Å
b	8.2544 ± 0.0004 Å
c	26.994 ± 0.002 Å
α	90°
β	93.871 ± 0.011°
γ	90°
Cell volume	1886.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0397
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
179557 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/26.	4502694.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502694.cif
36521	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502694 via cif-deposit CGI script.	4502694.cif