Crystallography Open Database

Information card for entry 8102881

Preview

Coordinates	8102881.cif

Structure parameters

Formula	C4 H13 Cu O9.5
Calculated formula	C4 H13 Cu O9.5
SMILES	[Cu]12([OH2])([OH2])([OH2])OC(=O)C[O]1CC(=O)O2.O.O
Title of publication	Crystal structure of bis[triaqua(oxydiacetato-k3O,O',O'')copper(II)] trihydrate, [Cu(C4H4O5)(H2O)3]2 · 3H2O
Authors of publication	Jun-Xia Li; Zhong-Xiang Du
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	4
Pages of publication	795
a	11.854 ± 0.003 Å
b	10.307 ± 0.003 Å
c	16.566 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2024 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102881.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102881.cif
80972	2013-04-11	smi/8 Adding SMILES for subdir 8	8102881.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102881.cif
13620	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102881 via cif-deposit CGI script.	8102881.cif