Information card for entry 4345013

Structure parameters

• Formula: C40 H31 Br3 Li2 N4 O14 Zn2
• Calculated formula: C34 H15 Br2.9992 Li2 N2 O12 Zn2
• 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: 17.8034 ± 0.0009 Å
• b: 18.4763 ± 0.0007 Å
• c: 17.1568 ± 0.0009 Å
• α: 90°
• β: 115.411 ± 0.006°
• γ: 90°
• Cell volume: 5097.6 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No