Information card for entry 7201987

Structure parameters

• Formula: C16 H28 Ca Cu2 O25 S2
• Calculated formula: C16 H28 Ca Cu2 O25 S2
• Title of publication: Copper 5-sulfoisophthalato quasi-planar squares in coordination polymers modulated by alkaline-earth metals: a way to molecular squares?
• Authors of publication: Cao, Rong; Lü, Jian; Batten, Stuart R.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 784
• a: 11.5976 ± 0.0002 Å
• b: 20.8919 ± 0.0002 Å
• c: 12.3538 ± 0.0001 Å
• α: 90°
• β: 107.613 ± 0.001°
• γ: 90°
• Cell volume: 2852.96 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No