Information card for entry 2017822

Structure parameters

• Chemical name: poly[[triaqua{μ~4~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-\ ylsulfanyl]acetato}{μ~2~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-\ 2-ylsulfanyl]acetato}barium(II)] monohydrate]
• Formula: C18 H24 Ba N6 O16 S6
• Calculated formula: C18 H24 Ba N6 O16 S6
• Title of publication: A novel (4,6)-connected double-layered Ba^II^ coordination polymer based on the flexible tricarboxylate ligand 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid
• Authors of publication: Lu, Qingxiang; Wang, Daqi; Wang, Suna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m351 - m354
• a: 12.0121 ± 0.0015 Å
• b: 31.327 ± 0.004 Å
• c: 8.8522 ± 0.0011 Å
• α: 90°
• β: 109.794 ± 0.002°
• γ: 90°
• Cell volume: 3134.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes