Crystallography Open Database

Information card for entry 7002647

Preview

Coordinates	7002647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 Cl Mn3 N6 O11
Calculated formula	C54 H66 Cl Mn3 N6 O11
SMILES	c12ccccc2C(CC)=[N]2[Mn]3(O1)([n]1ccc(C(C)(C)C)cc1)O[N]1=C(c4c(cccc4)O[Mn]41([O]3[Mn]1(Oc3ccccc3C(CC)=[N]1O4)([n]1ccc(cc1)C(C)(C)C)O2)[n]1ccc(cc1)C(C)(C)C)CC.[O-]Cl(=O)(=O)=O
Title of publication	Twisting, bending, stretching: strategies for making ferromagnetic [MnIII3] triangles
Authors of publication	Inglis, Ross; Taylor, Stephanie M.; Jones, Leigh F.; Papaefstathiou, Giannis S.; Perlepes, Spyros P.; Datta, Saiti; Hill, Stephen; Wernsdorfer, Wolfgang; Brechin, Euan K.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	42
Pages of publication	9157
a	19.5188 ± 0.0015 Å
b	19.5188 ± 0.0015 Å
c	50.368 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	16618 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections	0.0825
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	0.7379
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7002647.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002647.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002647.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.	7002647.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002647.cif