Crystallography Open Database

Information card for entry 1561582

Preview

Coordinates	1561582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.71 H6.86 O7.86 V
Calculated formula	C13.7143 H6.85714 O7.85714 V
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	23.903 ± 0.002 Å
b	17.1907 ± 0.0015 Å
c	25.722 ± 0.002 Å
α	90°
β	105.914 ± 0.0008°
γ	90°
Cell volume	10164.3 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1481
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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