Crystallography Open Database

Information card for entry 7200385

7200384 << 7200385 >> 7200386

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Coordinates	7200385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(cdm)(acac)(H2O)]2.4H2O
Chemical name	[Cu(cdm)(acac)(H2O)]2.4H2O
Formula	C18 H30 Cu2 N6 O12
Calculated formula	C18 H22 Cu2 N6 O12
SMILES	C1(C#[N][Cu]2(OC(=CC(=[O]2)C)C)([OH2])N=C=C(C#[N][Cu]2(OC(=CC(=[O]2)C)C)(N=C=1)[OH2])C(=O)N)C(=O)N.O.O.O.O
Title of publication	Destabilisation of a dual-synthon hydrogen bonding motif by packing effects and competing hydrogen bond donors
Authors of publication	Turner, David R.; Pek, Sze Nee; Batten, Stuart R.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	87
a	8.1154 ± 0.001 Å
b	8.9932 ± 0.0009 Å
c	11.154 ± 0.0011 Å
α	113.154 ± 0.006°
β	101.507 ± 0.006°
γ	101.847 ± 0.006°
Cell volume	696.12 ± 0.14 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180334 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03.	7200385.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200385.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200385.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.	7200385.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200385.cif