Crystallography Open Database

Information card for entry 7003971

Preview

Coordinates	7003971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H60 Mo12 O50 Rb2 S12
Calculated formula	C6 H4 Mo12 O50 Rb2 S12
Title of publication	Tuning the thermodynamic stability of oxothiomolybdenum wheels: crystal structures, studies in solution and DFT calculations
Authors of publication	Lemonnier, Jean-François; Kachmar, Ali; Floquet, Sébastien; Marrot, Jérôme; Rohmer, Marie-Madeleine; Bénard, Marc; Cadot, Emmanuel
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	34
Pages of publication	4565
a	11.56 ± 0.0002 Å
b	25.6411 ± 0.0005 Å
c	12.1026 ± 0.0002 Å
α	90°
β	92.12 ± 0.001°
γ	90°
Cell volume	3584.89 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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