Information card for entry 4337325

Structure parameters

• Formula: C114 H165 N3 Ni12 O64.5 P4
• Calculated formula: C114 H165 N3 Ni12 O64.5 P4
• SMILES: c1(ccc(C(C)(C)C)cc1)P23=[O]4[Ni]5678[O]9[Ni]%10%11%12([O]=C(O8)C(C)(C)C)[O]8[Ni]%13%14%15([O]%11C(=O)[O-])[O]=C(C(C)(C)C)O[Ni]%11%16%17%18[O]%13[Ni]%13%19([O]=C(O%15)C(C)(C)C)(OC(=[O]%18)C(C)(C)C)[O]%15=P%18(c%20ccc(C(C)(C)C)cc%20)[O]%11[Ni]%11%20%21([O]%16C(=O)[O-])[O]%17=P([O]%10%14)(c%10ccc(cc%10)C(C)(C)C)[O]6[Ni]64([O]7C(=O)[O-])([O]=C(C(C)(C)C)O%11)OC(C(C)(C)C)=[O][Ni]47([O]%206)([O]=C(O%21)C(C)(C)C)[O]%18[Ni]6%10([O]4C(=O)[O-])([O]37)[O]%17[Ni]347([O]=C(C(C)(C)C)O%10)[O](=P8(c6ccc(C(C)(C)C)cc6)[O]%19[Ni]%15%17([O]%13C(=O)[O-])([O]=C(C(C)(C)C)O6)OC(C(C)(C)C)=[O]4)[Ni]9([O]7(=O)[O-])([O]=C(O%12)C(C)(C)C)(OC(C(C)(C)C)=[O]5)[O]23.CC#N.O.O.N#CC.N#CC.O.O.O.O.O
• 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: 19.7023 ± 0.0005 Å
• b: 19.7023 ± 0.0005 Å
• c: 52.319 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17588.3 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No