Information card for entry 2229536

Structure parameters

• Chemical name: Poly[[tetrakis(μ-2-anilinobenzoato-κ^2^<i>O</i>:<i>O</i>')tetra-μ~1,1,1~- azido-tetra-μ~1,1~-azido-octamethanolhexanickel(II)] methanol hexasolvate]
• Formula: C66 H96 N28 Ni6 O22
• Calculated formula: C66 H82 N28 Ni6 O22
• SMILES: C1(c2ccccc2Nc2ccccc2)=[O][Ni]23([N]4(=N#N)[Ni]567([N]([Ni]4(O1)([O]=C(O7)c1ccccc1Nc1ccccc1)([OH]C)[OH]C)=N#N)[N]3(=N#N)[Ni]134([N]2=N#N)[N]2(=N#N)[Ni]([N]51=N#N)([O]=C(c1ccccc1Nc1ccccc1)O[Ni]2([N]3=N#N)([O]=C(O4)c1ccccc1Nc1ccccc1)([OH]C)[OH]C)([OH]C)([OH]C)[N]6=N#N)([OH]C)[OH]C.OC.CO.CO.OC.CO.CO
• Title of publication: Poly[[tetrakis(μ-2-anilinobenzoato-κ^2^<i>O</i>:<i>O</i>')tetra-μ~1,1,1~-azido-tetra-μ~1,1~-azido-octamethanolhexanickel(II)] methanol hexasolvate]
• Authors of publication: Liu, Yan-Ju; Fu, Xian-Jiao; Li, Xi-Feng; Qiu, Tian-Bao; Yang, Huai-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m307 - m308
• a: 11.823 ± 0.0001 Å
• b: 14.6051 ± 0.0002 Å
• c: 26.3997 ± 0.0004 Å
• α: 90°
• β: 105.368 ± 0.001°
• γ: 90°
• Cell volume: 4395.6 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes