Information card for entry 7205974

Structure parameters

• Formula: C72 H84 Cl3 N11 Ni4 O28
• Calculated formula: C72 H84 Cl3 N11 Ni4 O28
• SMILES: COc1c2c(C=[N]3CC[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.COc1c2c(C=[N]3CC[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.COc1c2c(C=[N]3CC[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.COc1c2c(C=[N]3CC[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH4+].[NH4+].[NH4+]
• Title of publication: Co-crystallization of coordination compounds through second-coordination sphere interactions
• Authors of publication: Cucos, Andrei; Ursu, Andrei; Madalan, Augustin M.; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3756
• a: 14.8436 ± 0.0013 Å
• b: 15.6993 ± 0.0012 Å
• c: 17.3575 ± 0.0013 Å
• α: 97.492 ± 0.006°
• β: 97.828 ± 0.007°
• γ: 91.792 ± 0.007°
• Cell volume: 3968 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1251
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No