Information card for entry 2233000

Structure parameters

• Chemical name: Di-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)- 1κ^4^<i>N</i>,3κ^4^<i>N</i>-bis(perchlorato-2κ^2^<i>O</i>,<i>O</i>')- 2-sodium-1,3-dizinc perchlorate
• Formula: C36 H77 Cl3 N8 Na O16 Zn2
• Calculated formula: C36 H77 Cl3 N8 Na O16 Zn2
• SMILES: [Zn]1234([O]=C([O]1[Na]15([O]6[Zn]789([O]=C6C)[NH]6CC[NH]7[C@H](C)CC([NH]8CC[NH]9[C@H](C)CC6(C)C)(C)C)(OCl(=[O]1)(=O)=O)OCl(=[O]5)(=O)=O)C)[NH]1CC[NH]2[C@H](C)CC([NH]3CC[NH]4[C@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Di-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)-1κ^4^<i>N</i>,3κ^4^<i>N</i>-bis(perchlorato-2κ^2^<i>O</i>,<i>O</i>')-2-sodium-1,3-dizinc perchlorate
• Authors of publication: Ou, Guang-Chuan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1664
• a: 39.151 ± 0.003 Å
• b: 10.71 ± 0.0007 Å
• c: 12.7446 ± 0.0009 Å
• α: 90°
• β: 106.113 ± 0.002°
• γ: 90°
• Cell volume: 5134 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes