Crystallography Open Database

Information card for entry 7251546

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Coordinates	7251546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H66 N2 O12
Calculated formula	C51 H66 N2 O12
Title of publication	A dynamic pcu MOF(Zn) containing a ditopic T-shaped [2]rotaxane linker
Authors of publication	Amarne, Hazem; Stirk, Alexander J.; O'Keefe, Christopher A.; Schurko, Robert W.; Loeb, Stephen J.
Journal of publication	CrystEngComm
Year of publication	2026
Journal volume	28
Journal issue	3
Pages of publication	631 - 634
a	12.1185 ± 0.0003 Å
b	12.6366 ± 0.0003 Å
c	16.8865 ± 0.0003 Å
α	97.8567 ± 0.0014°
β	101.651 ± 0.0014°
γ	106.452 ± 0.0014°
Cell volume	2376.66 ± 0.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.0556
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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