Crystallography Open Database

Information card for entry 7002852

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Coordinates	7002852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 Cd2 Cl4 N4 O4
Calculated formula	C12 H32 Cd2 Cl4 N4 O4
SMILES	C1C[NH]2CC[NH](CCO)[Cd]32([OH]1)([Cl][Cd]12([NH](CC[OH]2)CC[NH]1CCO)([Cl]3)Cl)Cl
Title of publication	The structure of N,N′-bis(2-hydroxyethyl)ethane-1,2-diamine and its complexes with Zn(ii) and Cd(ii)
Authors of publication	de Sousa, Alvaro S.; Reisinger, Sandra A.; Fernandes, Manuel A.; Perry, Christopher B.; Varadwaj, Pradeep R.; Marques, Helder M.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	46
Pages of publication	10208 - 10218
a	11.0918 ± 0.0003 Å
b	12.4205 ± 0.0003 Å
c	15.9911 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2203.03 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
179732 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28.	7002852.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002852.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002852.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7002852.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002852.cif