Crystallography Open Database

Information card for entry 4333584

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Structure parameters

Formula	C73 H133 Mn9 O35
Calculated formula	C73 H133 Mn9 O35
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	20.555 ± 0.003 Å
b	68.895 ± 0.009 Å
c	21.549 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	30516 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4333584.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.	4333584.cif
99379	2014-01-31	cif/ Adding structures of 4333584 via cif-deposit CGI script.	4333584.cif