Crystallography Open Database

Information card for entry 7113288

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Coordinates	7113288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H97 Cl2 Fe6 N8 O31.5
Calculated formula	C63 H94 Cl2 Fe6 N8 O31.506
Title of publication	A discrete Fe~18~ 'molecular chain'
Authors of publication	Bagai, Rashmi; Abboud, Khalil A.; Christou, George
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	32
Pages of publication	3359 - 3361
a	11.7319 ± 0.0008 Å
b	13.5034 ± 0.0009 Å
c	13.8033 ± 0.001 Å
α	113.332 ± 0.001°
β	92.028 ± 0.001°
γ	99.13 ± 0.001°
Cell volume	1970.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.097
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7102086
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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