Crystallography Open Database

Information card for entry 7009269

Preview

Coordinates	7009269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H68 Cu4 Mo N10 S8
Calculated formula	C44 H68 Cu4 Mo N10 S8
Title of publication	Two novel anion cluster compounds with a planar 'open' structure [Et4N]2[MS4Cu4(SCN)4(2-pic)4] (M = W, Mo; 2-pic = 2-methylpyridine): synthesis, structural characterization, nonlinear response and large optical limiting properties
Authors of publication	Zhang, Chi; Song, Yinglin; Jin, Guocheng; Fang, Guangyu; Wang, Yuxiao; Raj, S. Shanmuga Sundara; Fun, Hoong-Kun; Xin, Xinquan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	8
Pages of publication	1317
a	14.6884 ± 0.0003 Å
b	14.6881 ± 0.0002 Å
c	28.3778 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6122.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179796 (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 7/00/92.	7009269.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009269.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009269.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.	7009269.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009269.cif