Information card for entry 7062113

Structure parameters

• Formula: C102 H220 Br6 N12 Ni3 O44 Si6
• Calculated formula: C102 H132 Br5.973 N12 Ni3 O6 Si6
• Title of publication: Water-reservoir properties dependent on packing modes of [Ni(ii)3L6] cages
• Authors of publication: Gwak, Geonwoo; An, Seonghyeon; Kim, Dongwon; Di Serio, Martino; Jung, Ok-Sang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 48
• Pages of publication: 23239 - 23244
• a: 31.291 ± 0.004 Å
• b: 31.291 ± 0.004 Å
• c: 31.796 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31132 ± 8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.78 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No