Crystallography Open Database

Information card for entry 1507784

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Coordinates	1507784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Mo2 O12 P2 Si
Calculated formula	C56 H58 Mo2 O12 P2 Si
SMILES	[Mo]1234(=O)(OO1)O[O]2[Mo]12(O[Si](O3)(CC(C)C)CC(C)C)([O]4O1)(OO2)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal structures of three novel dioxotetraperoxodi(molybdenum) heteropolyanions in [PPh4]2[R2SiO2{Mo2O2(mu-O2)2(O2)2}] (R2 = (CH3)2, (i-C4H9)2 or (CH3)(CH2Cl)) and characterization of their tungsten analogues
Authors of publication	Salles, L; Piquemal, J Y; Mahha, Y; Gentil, M; Herson, P; Bregeault, M
Journal of publication	Polyhedron
Year of publication	2007
Journal volume	26
Journal issue	17
Pages of publication	4786 - 4792
a	10.646 ± 0.003 Å
b	11.086 ± 0.002 Å
c	24.237 ± 0.007 Å
α	100.81 ± 0.02°
β	96.56 ± 0.02°
γ	101.36 ± 0.02°
Cell volume	2720.5 ± 1.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for all reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	1.1389
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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