Highly Interpenetrated Metal–Organic Frameworks for Hydrogen Storage

10.1021/cr9900432

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10.1002/1521-3757(20020215)114:4<603::AID-ANGE603>3.0.CO;2-U

10.1002/1521-3773(20020215)41:4<583::AID-ANIE583>3.0.CO;2-I

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10.1002/anie.200300610

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10.1002/1521-3757(20020402)114:7<1207::AID-ANGE1207>3.0.CO;2-1

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X‐ray single‐crystal diffraction data for both1and2were collected on a Siemens SMART CCD diffractometer. Crystal data for1: monoclinic space groupC2 witha=32.768(7) b=39.312(8) c=25.680(5) Å b=95.79(3)° V=32 912(11) Å3 Z=8 ρcalcd=1.13 g cm−3. Least‐squares refinement based on 21 943 reflections withI>2σ(I) and 1358 parameters led to convergence with a finalR1=0.131 Rw2=0.373 and GOF=1.38. Flack parameter=0.17(2). Crystal data for2: trigonal space groupR3 witha=36.649(1) c=10.918(1) Å V=12 699.1(8) Å3 Z=3 ρcalcd=1.24 g cm−3. Least‐squares refinement based on 3671 reflections withI>2σ(I) and 163 parameters led to convergence with a finalR1=0.125 Rw2=0.308 and GOF=1.38. The crystal of2is refined as a twin structure. CCDC‐243787 (1) and CCDC‐243788 (2) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre 12 Union Road Cambridge CB2 1EZ UK; fax: (+44) 1223‐336‐033; or [email protected]).

Although the exact locations of the included solvent molecules cannot be unambiguously determined from single crystal X‐ray diffraction studies owing to their highly disordered nature we have resorted to TGA and elemental analyses to establish the formulations of1and2.

The micropore volume was calculated by fitting the adsorption data to the Dubinin–Radushkevich (DR) equation.

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