Crystallography Open Database

Information card for entry 4131863

Preview

Coordinates	4131863.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	18.9111 ± 0.0011 Å
b	18.9111 ± 0.0011 Å
c	33.1966 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	11872.1 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.2495
Residual factor for significantly intense reflections	0.2185
Weighted residual factors for significantly intense reflections	0.5607
Weighted residual factors for all reflections included in the refinement	0.5855
Goodness-of-fit parameter for all reflections included in the refinement	2.211
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
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.	4131863.cif