Information card for entry 7133016

Structure parameters

• Formula: C86 H133 Ca N5 Ni2 O12
• Calculated formula: C86 H133 Ca N5 Ni2 O12
• SMILES: [Ni]12(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)[O]=C(O2)O[Ca]12345(OC6=[O][Ni]7(N(C(=CC(=[N]7c7c(C(C)C)cccc7C(C)C)C(C)(C)C)C(C)(C)C)c7c(C(C)C)cccc7C(C)C)O6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N#CC
• Title of publication: Appropriation of group II metals: synthesis and characterisation of the first alkaline earth metal supported transition metal carbonite complexes.
• Authors of publication: Wolff, Siad; Ponsonby, Annabelle; Dallmann, André; Herwig, Christian; Beckmann, Fabian; Cula, Beatrice; Limberg, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 45
• Pages of publication: 5816 - 5819
• a: 13.1189 ± 0.0016 Å
• b: 18.636 ± 0.003 Å
• c: 19.149 ± 0.002 Å
• α: 81.507 ± 0.005°
• β: 86.676 ± 0.005°
• γ: 74.077 ± 0.005°
• Cell volume: 4451.9 ± 1 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No