Crystallography Open Database

Information card for entry 5000357

Preview

Coordinates	5000357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107.4 H110.8 Br4 Cl2.8 Mn12 N6 O32
Calculated formula	C109.884 H90.768 Br4 Cl2.768 Mn12 N6 O30
Title of publication	Single-Molecule Magnets: A New Family of Mn12 Clusters of Formula [Mn12O8X4(O2CPh)8L6]
Authors of publication	Colette Boskovic; Euan K. Brechin; William E. Streib; Kirsten Folting; John C. Bollinger; David N. Hendrickson; George Christou
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	3725 - 3736
a	41.153 ± 0.0006 Å
b	41.153 ± 0.0006 Å
c	14.3127 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	24239.5 ± 0.7 Å³
Cell temperature	112 K
Ambient diffraction temperature	112 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.294
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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