Information card for entry 4513729

Structure parameters

• Formula: C104 H132 Cl2 Cr4 Li8 Ni O28
• Calculated formula: C104 H124 Cl2 Cr4 Li8 Ni O28
• SMILES: [Cr]12345[O]6[Cr]789([O]1[Ni]1%10%11%12[O]7[Li]7%13%14([O]%15CCCC%15)[Cl]([Li]([O]87c7ccccc7)([O]9c7ccccc7)[O]7CCCC7)[Li]7([O]8CCCC8)[O]%13([Cr]89([O]%13[Cr]%15%16([O]%108)([O]%11[Li]8%10([O]%11CCCC%11)([O]2(c2ccccc2)[Li]([O]4c2ccccc2)([Cl]8[Li]([O]%15%10c2ccccc2)([O]%16c2ccccc2)[O]2CCCC2)[O]2CCCC2)[O]31)[O]([Li]%13([O]9c1ccccc1)[O]1CCCC1)c1ccccc1)([O]%12%14)[O]7c1ccccc1)c1ccccc1)[O]([Li]6([O]5c1ccccc1)[O]1CCCC1)c1ccccc1
• Title of publication: Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties
• Authors of publication: Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2016
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 189
• a: 14.41 ± 0.002 Å
• b: 15.24 ± 0.002 Å
• c: 17.062 ± 0.003 Å
• α: 65.919 ± 0.011°
• β: 76.997 ± 0.013°
• γ: 72.015 ± 0.012°
• Cell volume: 3232.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.3969
• Residual factor for significantly intense reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No