Information card for entry 7003373

Structure parameters

• Common name: Di(mu-aqua)-bis(mu3-benzene-1,3,5-tricarboxylato)-bis(mu4-1,2- bis(1,2,4-triazol-4-yl)ethane)-trinickel(ii) hydrate
• Chemical name: Di(μ-aqua)-bis(μ3-benzene-1,3,5-tricarboxylato)- bis(μ4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trinickel(II) hydrate
• Formula: C30 H26 N12 Ni3 O36
• Calculated formula: C30 H26 N12 Ni3 O36
• Title of publication: Mixed-ligand coordination polymers from 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate: Trinuclear nickel or zinc secondary building units for three-dimensional networks with crystal-to-crystal transformation upon dehydration
• Authors of publication: Habib, Hesham A.; Sanchiz, Joaquin; Janiak, Christoph
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1734 - 1744
• a: 13.9111 ± 0.0002 Å
• b: 13.5328 ± 0.0002 Å
• c: 17.7634 ± 0.0003 Å
• α: 90°
• β: 111.292 ± 0.001°
• γ: 90°
• Cell volume: 3115.81 ± 0.09 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No