Information card for entry 7214139

Structure parameters

• Formula: C16 H32 N6 Ni O14
• Calculated formula: C16 H32 N6 Ni O14
• SMILES: c12c(cccc2)[n](nn1CC(=O)[O-])[Ni]([OH2])([OH2])([n]1c2c(cccc2)n(CC(=O)[O-])n1)([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Metal-directed assembly of coordination polymers with the versatile ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to two-dimensional networks
• Authors of publication: Wang, Jin-Hua; Tang, Gui-Mei; Wang, Yong-Tao; Qin, Ting-Xiao; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2660
• a: 7.6133 ± 0.0007 Å
• b: 9.0446 ± 0.0009 Å
• c: 9.8805 ± 0.0009 Å
• α: 109.078 ± 0.001°
• β: 97.01 ± 0.001°
• γ: 96.388 ± 0.001°
• Cell volume: 629.85 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No