Crystallography Open Database

Information card for entry 4502687

Preview

Coordinates	4502687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[S-mbnlH]2[Cu(II)(mal)2(H2O)2]
Chemical name	[S-mbnlH]2[Cu(II)(mal)2(H2O)2]
Formula	C22 H32 Cu N2 O10
Calculated formula	C22 H32 Cu N2 O10
SMILES	[Cu]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].[NH3+][C@H](c1ccccc1)C.[NH3+][C@H](c1ccccc1)C
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	11.767 ± 0.003 Å
b	8.4377 ± 0.0013 Å
c	12.631 ± 0.003 Å
α	90°
β	93.202 ± 0.019°
γ	90°
Cell volume	1252.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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.	4502687.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4502687.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502687.cif
36514	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502687 via cif-deposit CGI script.	4502687.cif