Crystallography Open Database

Information card for entry 7113047

Preview

Coordinates	7113047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H122 Mn6 N12 O32
Calculated formula	C80 H122 Mn6 N12 O32
SMILES	[N]12=C(N)c3c(O[Mn]41([O]1[Mn]56(Oc7ccccc7C(=[N]5O4)N)([OH]CC)[O]([N]4=C(N)c5c(cccc5)O[Mn]14(O2)[OH]CC)[Mn]124([N](=C(c5c(O2)cccc5)N)O[Mn]25([N](O[Mn]7([N]([O]64)=C(c4c(O7)cccc4)N)([O]12)[OH]CC)=C(N)c1c(O5)cccc1)([OH2])OC(=O)c1ccccc1)[OH]CC)(OC(=O)c1ccccc1)[OH2])cccc3.CCO.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O
Title of publication	A new family of oxime-based hexanuclear manganese(III) single molecule magnets with high anisotropy energy barriers.
Authors of publication	Tomsa, Adrian-Raul; Martínez-Lillo, José; Li, Yanling; Chamoreau, Lise-Marie; Boubekeur, Kamal; Farias, Fernanda; Novak, Miguel A.; Cremades, Eduard; Ruiz, Eliseo; Proust, Anna; Verdaguer, Michel; Gouzerh, Pierre
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5106 - 5108
a	12.48 ± 0.0014 Å
b	14.004 ± 0.0015 Å
c	16.339 ± 0.0016 Å
α	81.632 ± 0.008°
β	69.687 ± 0.009°
γ	65.125 ± 0.008°
Cell volume	2429.5 ± 0.5 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113047.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7113047.cif
112221	2014-04-30	cif/ Adding structures of 7113047, 7113048 via cif-deposit CGI script.	7113047.cif