This work was supported by the University of Texas-Pan American through a start-up fund and a Faculty Research Council award to B. Chen, and, in part, by a Welch Foundation grant (BG-0017) to the Department of Chemistry at UTPA, a grant from the National Science Foundation to O.M.Y. (DMR-0242630), and the Department of Energy (O.M.Y.).
High H2 Adsorption in a Microporous Metal–Organic Framework with Open Metal Sites†
Version of Record online: 27 MAY 2005
Copyright © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 44, Issue 30, pages 4745–4749, July 25, 2005
How to Cite
Chen, B., Ockwig, N. W., Millward, A. R., Contreras, D. S. and Yaghi, O. M. (2005), High H2 Adsorption in a Microporous Metal–Organic Framework with Open Metal Sites. Angew. Chem. Int. Ed., 44: 4745–4749. doi: 10.1002/anie.200462787
- Issue online: 18 JUL 2005
- Version of Record online: 27 MAY 2005
- Manuscript Revised: 24 MAR 2005
- Manuscript Received: 2 DEC 2004
- 3hJ. L. C. Rowsell, O. M. Yaghi, Angew. Chem. 2005, 117, accepted; Angew. Chem. Int. Ed. 2005, 44, accepted.
- 7Elemental analysis (%) for MOF-505 (C25H33Cu2N3O14): calcd: C 41.32, H 4.54, Cu 17.49, N 5.78; found: C 41.09, H 4.35, Cu 17.20, N 5.61.
- 8X-ray crystallographic data: φ and ω scans were performed on a Bruker SMART APEX CCD area detector with graphite-monochromated MoKα radiation (λ=0.71073 Å). SAINT was used for data integration, SADABS for absorption correction, and XPREP for correction of Lorentz and polarization effects. Structure solution was performed by direct methods and subsequent difference Fourier techniques using the SHELX-TL software suite. Data collection for a green, block-shaped crystal of MOF-505 (0.06×0.06×0.04 mm3) was performed at −120 °C; rhombohedral space group Rm (no. 166) with a=18.4826(8), c=24.713(2) Å, V=7311.2(7) Å3, Z=18, ρcalcd=0.992 g cm−3, μ(MoKα)=1.338 mm−1, F(000)=2160; a total of 10 057 reflections (2072 unique, Rint=0.0488) within 2θmax=55.16°, Tmax=0.9484, Tmin=0.9240. All non-hydrogen atoms of the extended structure, except for solvent molecules, were refined anisotropically. Electron-density contributions from diffuse scattering and disordered guest molecules were handled using the SQUEEZE procedure from the PLATON software suite. Hydrogen atoms were generated with idealized geometries. The final full-matrix least-squares refinement (based on 2072 observed reflections) on F2 converged to R1 (I>2σ(I))=0.0361 and wR2 (all data)=0.0896 with GOF=0.945. The maximum and minimum peaks on the final difference Fourier map corresponded to 0.549 and −0.269 e− Å−3, respectively. CCDC 257470 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
- 12As calculated using the accessible free volume method in Cerius2 4.2 from Accelrys with a probe radius of 1.45 Å.
- 13Absorption by Porous Solids, Academic Press, London, 1999., , ,
- 14The Properties of Gases and Liquids, 4th ed., McGraw-Hill, New York, 1987., , ,