Crystallography Open Database

Information card for entry 7113661

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Coordinates	7113661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99.5 H186 Cl2.15 Mn12 N O48
Calculated formula	C99.5 H186 Cl2.15 Mn12 N O48
Title of publication	Single-molecule magnets: control by a single solvent molecule of Jahn‒Teller isomerism in [Mn12O12(O2CCH2But)16(H2O)4]
Authors of publication	Soler, Mònica; Wernsdorfer, Wolfgang; Sun, Ziming; Huffman, John C.; Hendrickson, David N.; Christou, George
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2672 - 2672
a	15.7567 ± 0.0004 Å
b	16.7633 ± 0.0005 Å
c	27.1828 ± 0.0009 Å
α	77.4442 ± 0.0012°
β	77.49 ± 0.0012°
γ	78.3151 ± 0.0012°
Cell volume	6750.2 ± 0.3 Å³
Cell temperature	134 ± 2 K
Ambient diffraction temperature	134 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.8069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104862
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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