Information card for entry 7015117

Structure parameters

• Formula: C19 H38 Cl2 N4 Ni O20 S W6
• Calculated formula: C19 H38 Cl2 N4 Ni O20 S W6
• SMILES: C1C[N]2=C(CC(C)(C)N3CC[N]4=C(CC(C)(C)N1[Ni]234)C)C.C(Cl)Cl.CS(C)=O.O=[W]1234O[W]567(O[W]89(O1)([O]1%1035[W]3(O2)(O8)(=O)O[W]1(O9)(=O)(O6)O[W]%10(O3)(=O)(O7)O4)=O)=O
• 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: 18.1285 ± 0.0013 Å
• b: 16.4933 ± 0.0012 Å
• c: 12.8503 ± 0.0009 Å
• α: 90°
• β: 96.554 ± 0.001°
• γ: 90°
• Cell volume: 3817.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No