Crystallography Open Database

Information card for entry 4101539

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Coordinates	4101539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H55 N29 O8 Zn3
Calculated formula	C45 H32 N30 O11 Zn3
Title of publication	Microporous metal-organic frameworks incorporating 1,4-benzeneditetrazolate: syntheses, structures, and hydrogen storage properties.
Authors of publication	Dinca, Mircea; Yu, Anta F; Long, Jeffrey R
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	27
Pages of publication	8904 - 8913
a	11.5713 ± 0.0019 Å
b	11.736 ± 0.002 Å
c	13.619 ± 0.002 Å
α	92.869 ± 0.013°
β	114.443 ± 0.014°
γ	107.988 ± 0.015°
Cell volume	1567.4 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2155
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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