Information card for entry 2242016

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aqua(sulfato-κ<i>O</i>)hemi(μ-ethane-1,2-diol-κ^2^<i>O</i>:<i>O</i>')[μ~3~-1,3,5-tris(1<i>H</i>-imidazol-1-ylmethyl)benzene-κ^3^<i>N</i>^3^,<i>N</i>^3'^,<i>N</i>^3''^]nickel(II)] ethane-1,2-diol monosolvate monohydrate]
• Formula: C21 H31 N6 Ni O9 S
• Calculated formula: C21 H31 N6 Ni O9 S
• SMILES: [Ni]123([n]4ccn(Cc5cc(cc(c5)Cn5cc[n](c5)[Ni]([n]5ccn(Cc6cc(cc(c6)Cn6cc[n]2c6)Cn2ccnc2)c5)(OS(=O)(=O)[O-])([OH2])[OH]CC[OH]1)Cn1cc[n](c1)[Ni]12([n]5ccn(Cc6cc(cc(c6)Cn6cc[n](c6)[Ni]([n]6ccn(Cc7cc(cc(c7)Cn7cc[n]2c7)Cn2ccnc2)c6)(OS(=O)(=O)[O-])([OH2])[OH]CC[OH]1)Cn1cc[n]3c1)c5)(OS(=O)(=O)[O-])[OH2])c4)(OS(=O)(=O)[O-])[OH2].O.OCCO.O.OCCO.O.OCCO.O.OCCO
• Title of publication: A new one-dimensional Ni^II^ coordination polymer with a two-dimensional supramolecular architecture
• Authors of publication: Zhong, Kai-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 192 - 195
• a: 8.691 ± 0.0004 Å
• b: 11.7296 ± 0.0005 Å
• c: 13.12 ± 0.0006 Å
• α: 83.922 ± 0.001°
• β: 77.829 ± 0.001°
• γ: 74.064 ± 0.001°
• Cell volume: 1255.53 ± 0.1 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes