Information card for entry 7014767

Structure parameters

• Formula: C64 H124 Mn2 N2 O38 Zr6
• Calculated formula: C64 H124 Mn2 N2 O38 Zr6
• SMILES: [Zr]1234567[O]89[Zr]%10%11%12%13([O]3[Zr]3%14%15([O]%161[Zr]1%17%18%19([O]2[Zr]2%208([OH]%17[Zr]([O]31)([O]%102)([OH]%11%14)(OC(=O)C(C)C)([O]=C(C(C)C)O%20)([O]=C(C(C)C)O%15)OC(=O)C(C)C)(OC(=O)C(C)C)[O]=C(C(C)C)O%19)([O]=C(C(C)C)O%18)[O]1[Mn]2%16([N](CC1)(CC[O]62)CCCC)([O]=C(C(C)C)O4)[OH2])(OC(=[O]%12)C(C)C)OC(=O)C(C)C)(OC(=[O]%13)C(C)C)[O]1[Mn]29([N](CC1)(CC[O]72)CCCC)([O]=C(C(C)C)O5)[OH2]
• 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: 14.35 ± 0.015 Å
• b: 16.034 ± 0.017 Å
• c: 23.32 ± 0.02 Å
• α: 102.439 ± 0.018°
• β: 95.803 ± 0.018°
• γ: 115.106 ± 0.016°
• Cell volume: 4631 ± 8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1149
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No