Crystallography Open Database

Information card for entry 4117802

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Structure parameters

Formula	C54 H104 B2 Fe6 N12 P4 S6 Se2 W2
Calculated formula	C54 H104 B2 Fe6 N12 P4 S6 Se2 W2
Title of publication	Selenium as a Structural Surrogate of Sulfur: Template-Assisted Assembly of Five Types of Tungsten-Iron-Sulfur/Selenium Clusters and the Structural Fate of Chalcogenide Reactants
Authors of publication	Bo Zheng; Xu-Dong Chen; Shao-Liang Zheng; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6479 - 6490
a	30.352 ± 0.009 Å
b	11.039 ± 0.003 Å
c	22.117 ± 0.007 Å
α	90°
β	92.148 ± 0.006°
γ	90°
Cell volume	7405 ± 4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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