Crystallography Open Database

Information card for entry 4112967

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Coordinates	4112967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H73 Cl Mo3 N2 S22
Calculated formula	C41.5 H72 Cl Mo3 N2 S22
Title of publication	Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
Authors of publication	Rosa Llusar; Santiago Uriel; Cristian Vicent; Juan M. Clemente-Juan; Eugenio Coronado; Carlos J. Gómez-García; Benoit Braïda; Enric Canadell
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12076 - 12083
a	16.135 ± 0.006 Å
b	24.632 ± 0.008 Å
c	17.983 ± 0.007 Å
α	90°
β	109.177 ± 0.007°
γ	90°
Cell volume	6751 ± 4 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1328
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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