Information card for entry 4516165

Structure parameters

• Chemical name: Bis-[2,4,6-tri(pyrazol-1-yl)pyrimidine]iron(II) diperchlorate nitromethane (1/) solvate
• Formula: C26.9 H23.2 Cl2 Fe N16.9 O9.93
• Calculated formula: C26.9 H22.7 Cl2 Fe N16.9 O9.925
• Title of publication: Heterometallic Coordination Polymer Gels Supported by 2,4,6-Tris(pyrazol-1-yl)-1,3,5-triazine.
• Authors of publication: Berdiell, Izar Capel; Kulak, Alexander N.; Warriner, Stuart L.; Halcrow, Malcolm A.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18466 - 18474
• a: 15.2393 ± 0.0002 Å
• b: 31.6772 ± 0.0003 Å
• c: 15.9371 ± 0.0002 Å
• α: 90°
• β: 111.945 ± 0.001°
• γ: 90°
• Cell volume: 7136.01 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No