Crystallography Open Database

Information card for entry 4113585

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Coordinates	4113585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H74 Cl40 Mn12 O49 P2
Calculated formula	C82.5 H46 Cl39.3 Mn12 O48.5 P2
Title of publication	Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex and Environmental Influences on the Magnetization Relaxation of (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]
Authors of publication	Monica Soler; Wolfgang Wernsdorfer; Khalil A. Abboud; John C. Huffman; Ernest R. Davidson; David N. Hendrickson; George Christou
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3576 - 3588
a	15.373 ± 0.008 Å
b	22.127 ± 0.011 Å
c	22.273 ± 0.012 Å
α	108.768 ± 0.012°
β	93.808 ± 0.011°
γ	97.151 ± 0.012°
Cell volume	7072 ± 6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0673
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.3134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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