Information card for entry 7205971

Structure parameters

• Formula: C36 H40 Cl N5 Ni2 O12
• Calculated formula: C36 H40 Cl N5 Ni2 O12
• 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.[NH4+].[O-]Cl(=O)(=O)=O
• 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: 11.5278 ± 0.0015 Å
• b: 12.7865 ± 0.0015 Å
• c: 15.6274 ± 0.0017 Å
• α: 65.755 ± 0.009°
• β: 74.11 ± 0.009°
• γ: 65.063 ± 0.009°
• Cell volume: 1890.3 ± 0.4 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: 0.1276
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No