Crystallography Open Database

Information card for entry 4333582

Preview

Coordinates	4333582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.5 H97 Cl3 Mn8 N3.5 O26
Calculated formula	C54.5 H95.5 Cl3 Mn8 N3.5 O26
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	14.045 ± 0.004 Å
b	14.666 ± 0.004 Å
c	22.284 ± 0.006 Å
α	80.803 ± 0.004°
β	88.478 ± 0.004°
γ	64.989 ± 0.004°
Cell volume	4102 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0994
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333582.cif
99377	2014-01-31	cif/ Adding structures of 4333582 via cif-deposit CGI script.	4333582.cif