Information card for entry 4346325

Structure parameters

• Formula: C130 H162 Cl8 N8 O46 P8 Zn8
• Calculated formula: C130 H162 Cl8 N8 O46 P8 Zn8
• SMILES: c1(c(cc(cc1C(C)C)Cl)C(C)C)OP(=O)(O[Zn]12OP(=O)(Oc3c(cc(cc3C(C)C)Cl)C(C)C)O[Zn]34([O]2P2(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn]56(OP(Oc7c(cc(cc7C(C)C)Cl)C(C)C)(O1)=[O][Zn]1(OP7(Oc8c(cc(cc8C(C)C)Cl)C(C)C)=[O][Zn]89%10OP(Oc%11c(cc(cc%11C(C)C)Cl)C(C)C)(=[O][Zn]%11(OP(=O)(Oc%12c(cc(cc%12C(C)C)Cl)C(C)C)O)OP(=O)(Oc%12c(cc(cc%12C(C)C)Cl)C(C)C)O[Zn]%12([O]7%11)([O]%10c7c([nH]ccc7)=[O]9)[O]=c7[nH]cccc7[OH]%12)O[Zn]7([OH2])(O2)[O]8=c2[nH]cccc2O7)([O]5=c2[nH]cccc2O1)[OH2])[O]=c1[nH]cccc1[O]36)[O]=c1[nH]cccc1[OH]4)O.N#CC.N#CC
• Title of publication: Octanuclear zinc phosphates with hitherto unknown cluster architectures: ancillary ligand and solvent assisted structural transformations thereof.
• Authors of publication: Dar, Aijaz A.; Sen, Saumik; Gupta, Sandeep K.; Patwari, G. Naresh; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9458 - 9469
• a: 21.993 ± 0.004 Å
• b: 24.211 ± 0.005 Å
• c: 29.741 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15836 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1653
• Residual factor for significantly intense reflections: 0.1603
• Weighted residual factors for significantly intense reflections: 0.2715
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.533
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No