Crystallography Open Database

Information card for entry 4308252

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Coordinates	4308252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H188 Cl20 Cr28 N36 O56
Calculated formula	C120 H188 Cl20 Cr28 N36 O56
Title of publication	1,2,3-Triazolate-Bridged Tetradecametallic Transition Metal Clusters [M14(L)6O6(OMe)18X6] (M = FeIII, CrIII and VIII/IV) and Related Compounds: Ground-State Spins Ranging from S=0 to S=25 and Spin-Enhanced Magnetocaloric Effect
Authors of publication	Rachel Shaw; Rebecca H. Laye; Leigh F. Jones; David M. Low; Caytie Talbot-Eeckelaers; Qiang Wei; Constantinos J. Milios; Simon Teat; Madeleine Helliwell; James Raftery; Marco Evangelisti; Marco Affronte; David Collison; Euan K. Brechin; Eric J. L. McInnes
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4968 - 4978
a	18.0588 ± 0.0005 Å
b	19.8587 ± 0.0006 Å
c	25.4792 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9137.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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