Information card for entry 7015118

Structure parameters

• Formula: C32 H64 Cl2 N8 O19 W6 Zn2
• Calculated formula: C32 H64 Cl2 N8 O19 W6 Zn2
• SMILES: C1C[N]2=C(CC([NH]3CC[N]4=C(CC([NH]1[Zn]234Cl)(C)C)C)(C)C)C.O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W](O2)(=O)(O6)(O9)[O]47%10%12[W](O5)(O8)(=O)(O%11)O3.C1C[N]2=C(CC([NH]3CC[N]4=C(CC([NH]1[Zn]234Cl)(C)C)C)(C)C)C
• Title of publication: Bringing an important macrocycle into a polyoxometalate matrix: synthesis, crystal structure, spectroscopy and electrochemistry of [Co(III)(transdiene)(Cl)2]2[Mo6O19], [Ni(II)(transdiene)][W6O19]·DMSO·DCM and [Zn(II)(transdsiene)(Cl)]2[W6O19].
• Authors of publication: Sarma, Monima; Chatterjee, Tanmay; Das, Samar K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2954 - 2966
• a: 14.799 ± 0.003 Å
• b: 11.888 ± 0.002 Å
• c: 18.13 ± 0.003 Å
• α: 90°
• β: 111.842 ± 0.003°
• γ: 90°
• Cell volume: 2960.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No