Information card for entry 2020583

Structure parameters

• Chemical name: Poly[[diaqua[μ~4~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)][μ~3~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)]dicalcium(II)] tetrahydrate]
• Formula: C16 H20 Ca2 N4 O18 P4
• Calculated formula: C16 H18 Ca2 N4 O18 P4
• Title of publication: A ladder coordination polymer based on Ca^2+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid): crystal structure and solution-state NMR study
• Authors of publication: Venkatramaiah, Nutalapati; Mendes, Ricardo F.; Silva, Artur M. S.; Tomé, João P. C.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• a: 16.4384 ± 0.0011 Å
• b: 25.2929 ± 0.0018 Å
• c: 6.9599 ± 0.0005 Å
• α: 90°
• β: 91.493 ± 0.003°
• γ: 90°
• Cell volume: 2892.8 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes