Information card for entry 2238853

Structure parameters

• Chemical name: Hexa-μ-acetato-1:2κ^4^<i>O</i>,<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>,<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc
• Formula: C36 H42 Ca N4 O12 Zn2
• Calculated formula: C36 H42 Ca N4 O12 Zn2
• SMILES: c1[n]2c(ccc1C)c3ccc(C)c[n]3[Zn]132[O]=C(C)O[Ca]24([O]1C(=O)C)(OC(C)=[O]3)OC(C)=[O][Zn]1([n]3cc(C)ccc3c5ccc(C)c[n]15)([O]2C(=O)C)[O]=C(O4)C
• Title of publication: Hexa-μ-acetato-1:2κ^4^<i>O</i>,<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>,<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc
• Authors of publication: Pramanik, Avijit; Fronczek, Frank R.; Venkatraman, Ramaiyer; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m643 - m644
• a: 8.3356 ± 0.001 Å
• b: 8.841 ± 0.001 Å
• c: 13.696 ± 0.002 Å
• α: 74.103 ± 0.007°
• β: 83.263 ± 0.006°
• γ: 83.56 ± 0.007°
• Cell volume: 960.6 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.046
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No