Information card for entry 2243969

Structure parameters

• Chemical name: Poly[triaquabis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium]
• Formula: C14 H18 K4 N8 Ni2 O17
• Calculated formula: C14 H18 K4 N8 Ni2 O17
• Title of publication: A second solvatomorph of poly[[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization
• Authors of publication: Plutenko, Maksym O.; Haukka, Matti; Husak, Alina O.; Golenya, Irina A.; Mulloev, Nurullo U.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1289 - 1295
• a: 20.3825 ± 0.0005 Å
• b: 7.7039 ± 0.0003 Å
• c: 17.3078 ± 0.0006 Å
• α: 90°
• β: 98.24 ± 0.002°
• γ: 90°
• Cell volume: 2689.7 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes