Information card for entry 2232977

Structure parameters

• Chemical name: Bis[μ~2~-1-(2-carboxybenzoyl)thiosemicarbazide(3-)]hexapyridinetrinickel(II) pyridine monosolvate monohydrate
• Formula: C53 H51 N13 Ni3 O8 S2
• Calculated formula: C53 H51 N13 Ni3 O8 S2
• SMILES: C1(S[Ni]2([N]3=C(c4c(C(=O)O2)cccc4)O[Ni]2([N]=13)([n]1ccccc1)([N]1=C(S[Ni]3([N]1=C(c1c(C(=O)O3)cccc1)O2)([n]1ccccc1)[n]1ccccc1)N)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1)N.n1ccccc1.O.O
• Title of publication: Bis[μ~2~-1-(2-carboxybenzoyl)thiosemicarbazide(3{-})]hexapyridinetrinickel(II) pyridine monosolvate monohydrate
• Authors of publication: Cao, Fan; Li, Leilei; Li, Dacheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1803
• a: 34.49 ± 0.003 Å
• b: 8.851 ± 0.0007 Å
• c: 17.8941 ± 0.0016 Å
• α: 90°
• β: 90.912 ± 0.001°
• γ: 90°
• Cell volume: 5461.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1168
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes