Information card for entry 4337327

Structure parameters

• Formula: C94 H141 Ni8 O40 P2
• Calculated formula: C94 H141 Ni8 O40 P2
• SMILES: C1(C(C)(C)C)=[O][Ni]234([O]=C(C(C)(C)C)O[Ni]567([O]=C(C(C)(C)C)O[Ni]89([O]=P%10(Cc%11ccc(cc%11)C(C)(C)C)[O]%11[Ni]%12%13%14([O]%15[Ni]%16%17([O]%18[Ni]%19([O]=C(C(C)(C)C)O[Ni]%18(O1)([O]%10%19)([O]2C)[O]3P%15(Cc1ccc(cc1)C(C)(C)C)=[O]6)([O]=C(C(C)(C)C)O%17)(OC(=O)C(C)(C)C)[O]%14%16)([O]=C(C(C)(C)C)O%13)OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O[Ni]%11([O]=C(C(C)(C)C)O9)(OC(=O)C(C)(C)C)([O]%12C)[O]58)(OC(=O)C(C)(C)C)[O]47)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Title of publication: High Nuclearity (Octa-, Dodeca-, and Pentadecanuclear) Metal (M = Co(II), Ni(II)) Phosphonate Cages: Synthesis, Structure, and Magnetic Behavior.
• Authors of publication: Sheikh, Javeed Ahmad; Adhikary, Amit; Jena, Himanshu Sekhar; Biswas, Soumava; Konar, Sanjit
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1606 - 1613
• a: 57 ± 0.007 Å
• b: 16.0479 ± 0.0018 Å
• c: 30.275 ± 0.003 Å
• α: 90°
• β: 105.678 ± 0.006°
• γ: 90°
• Cell volume: 26663 ± 5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1895
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.2646
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No