Crystallography Open Database

Information card for entry 7006760

Preview

Coordinates	7006760.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(2-amino-4-(3-pyridyl)-6-methoxypyrimidine) mu-(OAc)4 dicopper(ii)
Chemical name	bis(2-amino-4-(3-pyridyl)-6-methoxypyrimidine) mu-(OAc)4 dicopper(II)
Formula	C28 H32 Cu2 N8 O10
Calculated formula	C28 H32 Cu2 N8 O10
SMILES	c1(cc(c2c[n](ccc2)[Cu]2345[O]=C(C)O[Cu]3([O]=C(C)O2)([n]2cc(c3cc(nc(n3)N)OC)ccc2)(OC(C)=[O]4)[O]=C(C)O5)nc(N)n1)OC
Title of publication	Directed supramolecular assembly of Cu(II)-based "paddlewheels" into infinite 1-D chains using structurally bifunctional ligands.
Authors of publication	Aakeröy, Christer B; Schultheiss, Nate; Desper, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	13
Pages of publication	1627 - 1635
a	8.28 ± 0.0006 Å
b	9.3983 ± 0.0006 Å
c	11.2233 ± 0.0007 Å
α	71.144 ± 0.004°
β	81.585 ± 0.004°
γ	79.24 ± 0.004°
Cell volume	808.49 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0482
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.3
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
179771 (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 7/00/67.	7006760.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006760.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006760.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.	7006760.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006760.cif