Crystallography Open Database

Information card for entry 1561580

Preview

Coordinates	1561580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.5 H6.75 Al O7.75
Calculated formula	C13.5 H6.75 Al O7.75
Title of publication	Hydrothermal crystal growth and Vernier structures of the metal benzenedicarboxylates MIL-47 and MIL-53 containing guest molecules of benzenecarboxylic acid
Authors of publication	Wang, Xiqu; Jacobson, Allan J.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2016
Journal volume	236
Pages of publication	230 - 235
a	105.224 ± 0.004 Å
b	12.2441 ± 0.0005 Å
c	17.0143 ± 0.0006 Å
α	90°
β	89.9905 ± 0.0013°
γ	90°
Cell volume	21920.8 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2643
Residual factor for significantly intense reflections	0.1583
Weighted residual factors for significantly intense reflections	0.374
Weighted residual factors for all reflections included in the refinement	0.406
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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