Crystallography Open Database

Information card for entry 4129640

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Coordinates	4129640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H92 Fe6 N15
Calculated formula	C72 H92 Fe6 N15
Title of publication	Meta-Atom Behavior in Clusters Revealing Large Spin Ground States.
Authors of publication	Hernández Sánchez, Raúl; Betley, Theodore A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13949 - 13956
a	23.0976 ± 0.0011 Å
b	16.3769 ± 0.0007 Å
c	17.8356 ± 0.0007 Å
α	90°
β	100.03 ± 0.001°
γ	90°
Cell volume	6643.5 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.051
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation wavelength	0.40651 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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