Information card for entry 7103447

Structure parameters

• Common name: 2,5-Dioxido-1,4-benzenedicarboxylatodinickel(ii) carbon dioxide adduct
• Chemical name: 2,5-Dioxido-1,4-benzenedicarboxylatodinickel(II) carbon dioxide adduct
• Formula: C4.668 H Ni O4.336
• Calculated formula: C4.668 H Ni O4.336
• Title of publication: Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal-organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction.
• Authors of publication: Dietzel, Pascal D C; Johnsen, Rune E; Fjellvåg, Helmer; Bordiga, Silvia; Groppo, Elena; Chavan, Sachin; Blom, Richard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5125 - 5127
• a: 25.7836 ± 0.0011 Å
• b: 25.7836 ± 0.0011 Å
• c: 6.7474 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3884.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor R(I) for significantly intense reflections: 0.0156
• Goodness-of-fit parameter for all reflections: 3.09
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.520054 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No