Information card for entry 2022918

Structure parameters

• Chemical name: Poly[[tetraaqua(μ-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.1^3,17^.1^8,12^]tetracosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium] tetrahydrate]
• Formula: C12 H28 Fe Li2 N12 O14
• Calculated formula: C12 H28 Fe Li2 N12 O14
• Title of publication: Crystal structure and Hirshfeld surface analysis of poly[[tetra-aqua-(μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.4.1^3,17.1^8,12]tetra-cosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium] tetra-hydrate].
• Authors of publication: Plutenko, Maksym O.; Shova, Sergiu; Pavlenko, Vadim A.; Golenya, Irina A.; Fritsky, Igor O.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1059 - 1062
• a: 25.4076 ± 0.0008 Å
• b: 9.9854 ± 0.0002 Å
• c: 22.357 ± 0.0008 Å
• α: 90°
• β: 120.265 ± 0.005°
• γ: 90°
• Cell volume: 4899 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes