Information card for entry 4345011

Structure parameters

• Formula: C40 H64 Li2 N2 O12 Zn2
• Calculated formula: C40 H64 Li2 N2 O12 Zn2
• SMILES: [Zn]12([n]3ccccc3)[O]=C([O]3[Li]([O]=C(O1)C(C)(C)C)([O]=C(O2)C(C)(C)C)[O]1C(=[O][Zn]2([n]4ccccc4)OC(=[O][Li]31[O]=C(O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Rational Synthesis and Investigation of Porous Metal-Organic Framework Materials from a Preorganized Heterometallic Carboxylate Building Block.
• Authors of publication: Sapianik, Aleksandr A.; Zorina-Tikhonova, Ekaterina N; Kiskin, Mikhail A.; Samsonenko, Denis G.; Kovalenko, Konstantin A.; Sidorov, Alexey A.; Eremenko, Igor L.; Dybtsev, Danil N.; Blake, Alexander J.; Argent, Stephen P.; Schröder, Martin; Fedin, Vladimir P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1599 - 1608
• a: 9.1017 ± 0.0019 Å
• b: 11.773 ± 0.003 Å
• c: 12.241 ± 0.003 Å
• α: 116.876 ± 0.003°
• β: 97.357 ± 0.003°
• γ: 90.416 ± 0.003°
• Cell volume: 1157.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No