Crystallography Open Database

Information card for entry 4303921

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Coordinates	4303921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 F12 Mn4 N6 O13
Calculated formula	C54 H42 F12 Mn4 N6 O13
SMILES	[Mn]1234([O]56[Mn]78([O]=C(C(F)(F)F)O[Mn]9%10%11%12%13[N](c%14c(cccc%14)[O]28%12)=C(C)c2cccc(C(C)=[N]9c8ccccc8[O]9%13[Mn]8%126([N](c6c5cccc6)=C(C)c6cccc(C(C)=[N]9c5ccccc5[O]1%11%12)[n]86)[O]=C(O3)C(F)(F)F)[n]%102)[O]=C(C(F)(F)F)O7)[O]=C(C(F)(F)F)O4.C1CCCO1
Title of publication	Ligand-Controlled Magnetic Interactions in Mn4 Clusters
Authors of publication	Erik Kampert; Femke F. B. J. Janssen; Danil W. Boukhvalov; Jaap C. Russcher; Jan M. M. Smits; René de Gelder; Bas de Bruin; Peter C. M. Christianen; Uli Zeitler; Mikhail I. Katsnelson; Jan C. Maan; Alan E. Rowan
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11903 - 11908
a	18.524 ± 0.003 Å
b	19.288 ± 0.004 Å
c	19.418 ± 0.002 Å
α	90°
β	106.242 ± 0.01°
γ	90°
Cell volume	6661 ± 1.9 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1765
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for all reflections	0.2337
Weighted residual factors for significantly intense reflections	0.1924
Weighted residual factors for all reflections included in the refinement	0.2337
Goodness-of-fit parameter for all reflections	0.976
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303921.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303921.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303921.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.	4303921.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303921.cif