Crystallography Open Database

Information card for entry 4310587

Preview

Coordinates	4310587.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound1
Formula	C36 H18 F54 Mn12 O56
Calculated formula	C32 F48 Mn12 O58
Title of publication	Structural Characterization, Magnetic Properties, and Electrospray Mass Spectrometry of Two Jahn-Teller Isomers of the Single-Molecule Magnet Mn~12~O~12~(CF~3~COO)~16~(H~2~O)~4~
Authors of publication	Hanhua Zhao; Curtis P. Berlinguette; John Bacsa; Andrey V. Prosvirin; Jitendra K. Bera; Shane E. Tichy; Eric J. Schelter; Kim R. Dunbar
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1359 - 1369
a	18.128 ± 0.005 Å
b	18.128 ± 0.005 Å
c	13.048 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4287.9 ± 1.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179144 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/05.	4310587.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310587.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310587.cif
2075	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310587 via cif-deposit CGI script.	4310587.cif