Crystallography Open Database

Information card for entry 4502686

Preview

Coordinates	4502686.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[bnlH]2[Cu(II)(mal)2(H2O)2]
Chemical name	[bnlH]2[Cu(II)(mal)2(H2O)2]
Formula	C20 H28 Cu N2 O10
Calculated formula	C20 H28 Cu N2 O10
SMILES	O=C1O[Cu]2([OH2])(OC(=O)C1)OC(=O)CC(=O)O2.[NH3+]Cc1ccccc1.c1c(C[NH3+])cccc1.O
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	8.4584 ± 0.0004 Å
b	11.7116 ± 0.0005 Å
c	22.0485 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2184.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4502686.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502686.cif
36513	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502686 via cif-deposit CGI script.	4502686.cif