Information card for entry 7014770

Structure parameters

• Formula: C120 H216 N8 Ni6 O54 Zr6
• Calculated formula: C120 H216 N8 Ni6 O54 Zr6
• SMILES: [Zr]123456[O]78[Zr]9%10%11%12%13[O]%143[Zr]3%15%16%17([O]%181[Zr]1%19%20%21([O]2[Zr]2%22%237([O]%19([Zr]7%19%24([O]31[Ni]13([N](CC[OH]1)(CC[O]%243)CCCC)([O]=C(C(C)C)O%16)[O]=C(C(C)C)O%17)([O]92[Ni]12([N](CC[OH]1)(CC[O]%132)CCCC)([O]=C(O7)C(C)C)[O]=C(C(C)C)O%19)[O]%10%15)[Ni]12([N](CC[O]%211)(CC[OH]2)CCCC)([O]=C(C(C)C)O%22)[O]=C(C(C)C)O%23)[O]1[Ni]28([N](CC[OH]2)(CC1)CCCC)([O]=C(C(C)C)O4)[O]=C(O5)C(C)C)[O]=C(C(C)C)O[Ni]12%18([N](CC[OH]1)(CC[O]62)CCCC)[O]=C(C(C)C)O%20)[O]1[Ni]2%14([N](CC1)(CC[OH]2)CCCC)([O]=C(C(C)C)O%11)[O]=C(O%12)C(C)C.c1(ccccc1)O.c1(ccccc1)O.c1(ccccc1)O.c1(ccccc1)O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Heterometal expansion of oxozirconium carboxylate clusters.
• Authors of publication: Malaestean, Iurii L.; Speldrich, Manfred; Ellern, Arkady; Baca, Svetlana G.; Kögerler, Paul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 331 - 333
• a: 15.2692 ± 0.0007 Å
• b: 17.907 ± 0.0008 Å
• c: 28.7434 ± 0.0012 Å
• α: 83.343 ± 0.001°
• β: 75.143 ± 0.001°
• γ: 76.45 ± 0.001°
• Cell volume: 7371.9 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No