Crystallography Open Database

Information card for entry 5000315

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Coordinates	5000315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H189 Cl2 Mn12 N O50
Calculated formula	C98 H181 Cl2 Mn12 N O50
Title of publication	Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
Authors of publication	Ziming Sun; Daniel Ruiz; Evan Rumberger; Christopher D. Incarvito; Kirsten Folting; Arnold L. Rheingold; George Christou; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	4758 - 4759
a	16.4221 ± 0.0019 Å
b	27.434 ± 0.003 Å
c	15.8144 ± 0.0019 Å
α	101.781 ± 0.007°
β	101.793 ± 0.008°
γ	76.902 ± 0.006°
Cell volume	6699.1 ± 1.4 Å³
Cell temperature	99 K
Ambient diffraction temperature	293 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	0.0725
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.5464
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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