Crystallography Open Database

Information card for entry 4306661

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Coordinates	4306661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H80 Mn13 N4 O39
Calculated formula	C84 H68 Mn13 O39
Title of publication	Synthesis, Magnetism, and High-Frequency EPR Spectroscopy of a Family of Mixed-Valent Cuboctahedral Mn13 Complexes with 1,8-Naphthalenedicarboxylate Ligands
Authors of publication	Christos Lampropoulos; Changhyun Koo; Stephen O. Hill; Khalil Abboud; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11180 - 11190
a	15.0588 ± 0.0002 Å
b	15.2249 ± 0.0002 Å
c	15.3862 ± 0.0002 Å
α	112.591 ± 0.002°
β	118.922 ± 0.002°
γ	94.82 ± 0.02°
Cell volume	2687.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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