Information card for entry 7244631

Structure parameters

• Chemical name: Cocrystal (1:1:3) bis[(acetonitrile-N)aqua-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : bis[bis(acetonitrile-N)-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u^2^-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : acetonitrile
• Formula: C54 H38 Co3 N18 O37
• Calculated formula: C54 H38 Co3 N18 O37
• Title of publication: Influence of the Lewis basicity hardness of crystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O’)2]: Crystallographic and Theoretical Analysis
• Authors of publication: Fonseca, Daniela; Perez, Adres Felipe; Cobo Domingo, Justo; Zapata Rivera, Jhon Enrique; Hurtado Belalcazar, John; Macías, Mario A.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 11.2634 ± 0.0008 Å
• b: 12.6777 ± 0.0009 Å
• c: 25.2927 ± 0.0018 Å
• α: 99.217 ± 0.003°
• β: 102.517 ± 0.003°
• γ: 100.46 ± 0.003°
• Cell volume: 3391.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No