Crystallography Open Database

Information card for entry 4131848

Preview

Coordinates	4131848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 O16 Zr3
Calculated formula	C46 H34 O16 Zr3
Title of publication	Unusual and Tunable Negative Linear Compressibility in the Metal-Organic Framework MFM-133(M) (M = Zr, Hf).
Authors of publication	Yan, Yong; O'Connor, Alice E; Kanthasamy, Gopikkaa; Atkinson, George; Allan, David R.; Blake, Alexander J.; Schröder, Martin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	11
Pages of publication	3952 - 3958
a	19.0173 ± 0.0006 Å
b	19.0173 ± 0.0006 Å
c	32.8783 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	11890.7 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	128
Hermann-Mauguin space group symbol	P 4/m n c
Hall space group symbol	-P 4 2n
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	0.899
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241968 (current)	2019-11-25	cif/ Adding structures of 4131848, 4131849, 4131850, 4131851, 4131852, 4131853, 4131854, 4131855, 4131856, 4131857, 4131858, 4131859, 4131860, 4131861, 4131862, 4131863, 4131864, 4131865, 4131866 via cif-deposit CGI script.	4131848.cif