Crystallography Open Database

Information card for entry 4109588

Preview

Coordinates	4109588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C194.5 H192 Cl3.5 Fe4 N19.5 O1.5 P12 Re4
Calculated formula	C194.5 H192 Cl3.5 Fe4 N19.5 O1.5 P12 Re4
Title of publication	A Family of Mixed-Metal Cyanide Cubes with Alternating Octahedral and Tetrahedral Corners Exhibiting a Variety of Magnetic Behaviors Including Single Molecule Magnetism
Authors of publication	Eric J. Schelter; Ferdi Karadas; Carolina Avendano; Andrey V. Prosvirin; Wolfgang Wernsdorfer; Kim R. Dunbar
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8139 - 8149
a	67.243 ± 0.013 Å
b	18.813 ± 0.004 Å
c	32.616 ± 0.007 Å
α	90°
β	106.44 ± 0.03°
γ	90°
Cell volume	39574 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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.	4109588.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109588.cif
58365	2012-05-28	cif/ Adding structures of 4109588 via cif-deposit CGI script.	4109588.cif