Crystallography Open Database

Information card for entry 4127465

Preview

Coordinates	4127465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83.75 H76 F6 Fe4 N15 O5.5 P
Calculated formula	C83.75 H76 F6 Fe4 N15 O5.5 P
Title of publication	A Terminal Fe<sup>III</sup>-Oxo in a Tetranuclear Cluster: Effects of Distal Metal Centers on Structure and Reactivity.
Authors of publication	Reed, Christopher J.; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	24
Pages of publication	9479 - 9484
a	11.9919 ± 0.0011 Å
b	13.763 ± 0.0009 Å
c	25.905 ± 0.002 Å
α	89.286 ± 0.004°
β	87.757 ± 0.004°
γ	79.589 ± 0.004°
Cell volume	4201.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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