Crystallography Open Database

Information card for entry 4109586

Preview

Coordinates	4109586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C190.5 H178.75 Cl4 N19.25 Ni4 P12 Re4
Calculated formula	C190.5 H178.75 Cl4 N19.25 Ni4 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	67.154 ± 0.013 Å
b	19.104 ± 0.004 Å
c	32.685 ± 0.007 Å
α	90°
β	106.96 ± 0.03°
γ	90°
Cell volume	40108 ± 16 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.1876
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.2574
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4109586.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109586.cif
58363	2012-05-28	cif/ Adding structures of 4109586 via cif-deposit CGI script.	4109586.cif