Information card for entry 7051007

Structure parameters

• Chemical name: Chloro-tris[5-tertbutylpyrazole]zinc(II) bis[nido-undecahydro-7,8-dicarbanonaborato]cobalt(III)
• Formula: C25 H58 B18 Cl Co N6 Zn
• Calculated formula: C25 H58 B18 Cl Co N6 Zn
• SMILES: [Zn](Cl)([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)C)[n]1[nH]c(cc1)C(C)(C)C.[Co]12345678([CH]9%10%11[CH]%12%131[BH]1%142[BH]2%153[BH]349[BH]49%15[BH]%15%142[BH]2%131[BH]1%10%12[BH]%1134[BH]9%1521)[CH]123[CH]495[BH]5%106[BH]6%117[BH]781[BH]18%11[BH]%11%106[BH]695[BH]524[BH]371[BH]8%1165
• Title of publication: Carbaborane salts of [ZnCl(HpztBu)3]+, a host for inorganic anions (HpztBu???=???5-tert-butylpyrazole)
• Authors of publication: Renard, Sylvie L.; Franken, Andreas; Kilner, Colin A.; Kennedy, John D.; Halcrow, Malcolm A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1634
• a: 15.006 ± 0.0001 Å
• b: 17.611 ± 0.0002 Å
• c: 17.9379 ± 0.0002 Å
• α: 84.1973 ± 0.0003°
• β: 65.6599 ± 0.0004°
• γ: 82.3658 ± 0.0005°
• Cell volume: 4275.18 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No