Information card for entry 7212359

Structure parameters

• Formula: C33 H33 N6 Ni O8.5 S
• Calculated formula: C33 H32 N6 Ni O8.5 S
• SMILES: [Ni]1234([n]5ccccc5c5[n]1c(cc(O)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(O)c1)c1[n]4cccc1.S(=O)(=O)([O-])[O-].OCC.OC.O
• Title of publication: Alternative metal grid structures formed by [M(terpy)2]2+ and [M(terpyOH)2]2+ complexes with small and large tetrahedral dianions, and by [Ru(terpy)2]0
• Authors of publication: McMurtrie, John; Dance, Ian
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2700
• a: 8.8394 ± 0.0007 Å
• b: 13.6356 ± 0.001 Å
• c: 13.7228 ± 0.001 Å
• α: 83.93 ± 0.002°
• β: 76.683 ± 0.003°
• γ: 78.476 ± 0.003°
• Cell volume: 1574 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0353
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No