Information card for entry 2021182

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tris(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]-μ-oxido-[tetrafluoridoniobium(V)]-μ-fluorido]
• Formula: C18 H30 Cu F5 N6 Nb O
• Calculated formula: C18 H30 Cu F5 N6 Nb O
• SMILES: [Nb](O[Cu]([n]1[nH]c(c(c1C)C)C)([n]1[nH]c(c(c1C)C)C)([n]1[nH]c(c(c1C)C)C)[F][Nb](O[Cu]([n]1[nH]c(c(c1C)C)C)([n]1[nH]c(c(c1C)C)C)[n]1[nH]c(c(c1C)C)C)(F)(F)(F)F)(F)(F)(F)(F)F
• Title of publication: Making an order: the concerted alignment of [<i>M</i>OF~5~]^2{-^} (<i>M</i> = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris(3,4,5-trimethyl-1<i>H</i>-pyrazole)copper(II)
• Authors of publication: Sharko, Anastasiya V.; Erhart, Oliver; Krautscheid, Harald; Domasevitch, Kostiantyn V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 9.3311 ± 0.0004 Å
• b: 13.2097 ± 0.0005 Å
• c: 19.9741 ± 0.0009 Å
• α: 90°
• β: 93.275 ± 0.005°
• γ: 90°
• Cell volume: 2458.01 ± 0.18 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes