Crystallography Open Database

Information card for entry 4101537

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Coordinates	4101537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H8 Cl2 Mn3 N24 O12
Calculated formula	C46 H8 Cl2 Mn3 N24 O12
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	20.353 ± 0.012 Å
b	14.477 ± 0.009 Å
c	12.291 ± 0.008 Å
α	90°
β	115.3 ± 0.013°
γ	90°
Cell volume	3274 ± 3 Å³
Cell temperature	114 ± 2 K
Ambient diffraction temperature	114 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1273
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2268
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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