Crystallography Open Database

Information card for entry 7005989

Preview

Coordinates	7005989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Cu3 N9 O5 S2
Calculated formula	C28 H35 Cu3 N9 O5 S2
SMILES	[Cu]123([n]4c5cccc4C(=O)N1CC[NH]1[Cu]467[N](CC1)=Cc1c8[O]4[Cu]4([N](=Cc8cc(c1)C)CC[NH]4CCN2C5=O)([OH]36)SC#[N]7)N=C=S.OCC
Title of publication	Tricopper(II) complexes of unsymmetrical macrocycles incorporating phenol and pyridine moieties: the development of two stepwise routes.
Authors of publication	Croucher, Paul D.; Klingele, Marco H.; Noble, Andy; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	36
Pages of publication	4000 - 4007
a	12.6504 ± 0.0007 Å
b	25.8725 ± 0.0014 Å
c	10.1766 ± 0.0005 Å
α	90°
β	99.021 ± 0.001°
γ	90°
Cell volume	3289.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179763 (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 7/00/59.	7005989.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005989.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005989.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.	7005989.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005989.cif