Crystallography Open Database

Information card for entry 4311487

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Coordinates	4311487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96.18 H86.34 Fe6 N7 O25
Calculated formula	C96.189 H86.356 Fe6 N6.997 O24.999
Title of publication	Large Spin Differences in Structurally Related Fe6 Molecular Clusters and Their Magnetostructural Explanation
Authors of publication	Cristina Cañada-Vilalta; Ted A. O'Brien; Euan K. Brechin; Maren Pink; Ernest R. Davidson; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	5505 - 5521
a	12.9519 ± 0.0006 Å
b	14.2296 ± 0.0007 Å
c	26.4108 ± 0.0012 Å
α	89.109 ± 0.001°
β	83.24 ± 0.001°
γ	83.073 ± 0.001°
Cell volume	4798.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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