Crystallography Open Database

Information card for entry 4333583

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Structure parameters

Formula	C60 H108 Mn8 O33
Calculated formula	C60 H108 Mn8 O33
Title of publication	Comproportionation Reactions to Manganese(III/IV) Pivalate Clusters: A New Half-Integer Spin Single-Molecule Magnet
Authors of publication	Shreya Mukherjee; Khalil A. Abboud; Wolfgang Wernsdorfer; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	873 - 884
a	15.01 ± 0.002 Å
b	21.876 ± 0.004 Å
c	26.275 ± 0.004 Å
α	90°
β	98.75 ± 0.008°
γ	90°
Cell volume	8527 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333583.cif
179438	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333583.cif
99378	2014-01-31	cif/ Adding structures of 4333583 via cif-deposit CGI script.	4333583.cif