Crystallography Open Database

Information card for entry 4111904

4111903 << 4111904 >> 4111905

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Coordinates	4111904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H165 Cl Mn26 N24 O69
Calculated formula	C148.5 H153.03 Cl Mn26 N24 O63.5
Title of publication	Metallacryptate Single-Molecule Magnets: Effect of Lower Molecular Symmetry on Blocking Temperature
Authors of publication	Curtis M. Zaleski; Ezra C. Depperman; Catherine Dendrinou-Samara; Maria Alexiou; Jeff W. Kampf; Dimitris P. Kessissoglou; Martin L. Kirk; Vincent L. Pecoraro
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	12862 - 12872
a	20.2656 ± 0.0012 Å
b	20.2656 ± 0.0012 Å
c	33.203 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	11809.4 ± 1.7 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 K
Number of distinct elements	6
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178890 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/19.	4111904.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111904.cif
63518	2012-08-03	cif/ Adding structures of 4111904 via cif-deposit CGI script.	4111904.cif