Crystallography Open Database

Information card for entry 7112101

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Coordinates	7112101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H148 Mn12 N8 O40
Calculated formula	C80 H148 Mn12 N8 O40
SMILES	CC1c2cc(C)cc3c2O[Mn]2456[N]=1O[Mn]1([O]2C)([O]4C)([OH]C)[O]2CC[N]47Cc8cc(C)cc9C(C)=[N]%10O[Mn]%11%12([OH]C)([O](C)[Mn]%13%10(Oc89)([O]%11C)[O](C)[Mn]27(OCC4)([O]%13C)[O]1C)[O]1CC[N]24Cc7cc(C)cc8C(C)=[N]9O[Mn]%10%11([OH]C)([O](C)[Mn]%139(Oc78)([O]%10C)[O](C)[Mn]12(OCC4)([O]%13C)[O]%12C)[O]1[Mn]247([O]%11C)[N](CC1)(CCO2)Cc1cc(C)cc2C(C)=[N]8O[Mn]9%10([O]%11CC[N]%12(C3)CCO[Mn]%11%12([O]5C)([O]6C)[O]9C)([OH]C)[O](C)[Mn]8(Oc12)([O]%10C)([O]4C)[O]7C
Title of publication	'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation
Authors of publication	Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J.
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3310
a	18.454 ± 0.006 Å
b	37.41 ± 0.011 Å
c	20.409 ± 0.007 Å
α	90°
β	114.966 ± 0.004°
γ	90°
Cell volume	12773 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1285
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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