Crystallography Open Database

Information card for entry 1548465

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Coordinates	1548465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H72 Mn3 N12 O70 Zr12
Calculated formula	C144 H72 Mn3 N12 O70 Zr12
Title of publication	A structurally-characterized peroxomanganese(iv) porphyrin from reversible O<sub>2</sub> binding within a metal-organic framework.
Authors of publication	Gallagher, Audrey T.; Lee, Jung Yoon; Kathiresan, Venkatesan; Anderson, John S.; Hoffman, Brian M.; Harris, T. David
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1596 - 1603
a	38.4015 ± 0.0012 Å
b	38.4015 ± 0.0012 Å
c	38.4015 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	56630 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.1566
Residual factor for significantly intense reflections	0.1445
Weighted residual factors for significantly intense reflections	0.4146
Weighted residual factors for all reflections included in the refinement	0.4351
Goodness-of-fit parameter for all reflections included in the refinement	2.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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