Information card for entry 2219967

Structure parameters

• Chemical name: catena-Poly[[(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24- tetrabenzocyclooctacosane- κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)nickel(II)]- μ-terephthalato-κ^2^O^1^:O^4^]
• Formula: C44 H48 N4 Ni O8
• Calculated formula: C44 H48 N4 Ni O8
• SMILES: [Ni]123(OC(=O)c4ccc(C(=O)[O-])cc4)([NH]4CC[NH]1Cc1c(cccc1)OCCOc1c(C[NH]2CC[NH]3Cc2c(cccc2)OCCOc2c(cccc2)C4)cccc1)OC(=O)c1ccc(C(=O)O[Ni]234[NH]5CC[NH]2Cc2c(cccc2)OCCOc2c(C[NH]3CC[NH]4Cc3c(cccc3)OCCOc3c(cccc3)C5)cccc2)cc1
• Title of publication: <i>catena</i>-Poly[[(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)nickel(II)]-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
• Authors of publication: Meng, Shuang-Ming; Fan, Yue-Qin; Guo, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1431
• a: 11.407 ± 0.003 Å
• b: 16.575 ± 0.003 Å
• c: 21.675 ± 0.006 Å
• α: 90°
• β: 101.758 ± 0.01°
• γ: 90°
• Cell volume: 4012.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes