Crystallography Open Database

Information card for entry 7008151

Preview

Coordinates	7008151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H61 Cu4 K N20 O5 S2
Calculated formula	C49 H61 Cu4 K N20 O5 S2
SMILES	S=C=N[Cu]123[n]4cccnc4N4C=[N]5c6[n](cccn6)[Cu]67([n]8cccnc8[N]8=CN(c9[n]2cccn9)[Cu]234[N](c3[n]1cccn3)=CN(c1[n]6cccn1)[Cu]5782)N=C=S.[K]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Linear and cyclic tetranuclear copper(I) complexes containing anions of N,N'-bis(pyrimidine-2-yl)formamidine.
Authors of publication	Chan, Zhi-Kai; Wu, Ying-Yann; Chen, Jhy-Der; Yeh, Chen-Yu; Wang, Chih-Chieh; Tsai, Yi-Fang; Wang, Ju-Chun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	5
Pages of publication	985 - 990
a	23.372 ± 0.003 Å
b	22.429 ± 0.003 Å
c	12.0476 ± 0.0017 Å
α	90°
β	111.361 ± 0.003°
γ	90°
Cell volume	5881.6 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179785 (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 7/00/81.	7008151.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008151.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008151.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.	7008151.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008151.cif