Crystallography Open Database

Information card for entry 5000298

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H136 Cl24 Mn12 O48 P8
Calculated formula	C124 H136 Cl24.008 Mn12 O48 P8
Title of publication	Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple Jahn‒Teller Isomerism in [Mn~12~O~12~(O~2~CMe)~8~(O~2~PPh~2~)~8~(H~2~O)~4~]
Authors of publication	Boskovic, Colette; Pink, Maren; Huffman, John C.; Hendrickson, David N.; Christou, George
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Journal issue	40
Pages of publication	9914 - 9915
a	25.2075 ± 0.0019 Å
b	25.2075 ± 0.0019 Å
c	13.4133 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	8523.1 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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