Information card for entry 4319593

Structure parameters

• Formula: C96 H100 Cl4 Cu6 Fe2 N46 O52
• Calculated formula: C96 H100 Cl4 Cu6 Fe2 N46 O52
• SMILES: [Cu]1234[N](N=C5[O]1[Cu]1([n]6c(C7[O]1[Cu]18([N]([N]=7)=C(c7[n]1cccc7)N)[O]1[Fe]79%10([O]2C(=N[N]%10=C(N)c2[n]9cccc2)c2[n]4cccc2)[n]2ccccc2C(N)=[N]7N=C1c1[n]8cccc1)cccc6)(ON(=O)=O)[n]1c5cccc1)=C(c1[n]3cccc1)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O
• Title of publication: Synthesis of a Spin-Coupled, Mixed-Metal Double Square Grid Complex [(poap-H)4Cu(II)3Fe(III)(NO3)]2(ClO4)4(NO3)4.12H2O (poap = N3-(2-pyridoyl)-2-pyridinecarboxamidrazone) with an S = 3 Ground State, from a Mononuclear Fe(III) Precursor Complex
• Authors of publication: Zhiqiang Xu; Laurence K. Thompson; Craig J. Matthews; David O. Miller; Andrés E. Goeta; Judith A. K. Howard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2446 - 2449
• a: 14.5592 ± 0.0007 Å
• b: 32.753 ± 0.002 Å
• c: 14.9417 ± 0.0006 Å
• α: 90°
• β: 116.301 ± 0.001°
• γ: 90°
• Cell volume: 6387.5 ± 0.6 ų
• Cell temperature: 193.2 K
• Ambient diffraction temperature: 193.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections: 1.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No