Information card for entry 7205976

Structure parameters

• Formula: C46 H62 Cr N11 Ni2 O10 S4
• Calculated formula: C46 H54 Cr N11 Ni2 O10 S4
• SMILES: COc1c2c(C=[N]3CC(C)(C)C[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.N(=C=S)[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3].[NH4+].O.COc1c2c(C=[N]3CC(C)(C)C[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.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: 10.9775 ± 0.0009 Å
• b: 12.3684 ± 0.0009 Å
• c: 12.8226 ± 0.001 Å
• α: 63.924 ± 0.005°
• β: 69.868 ± 0.006°
• γ: 79.319 ± 0.006°
• Cell volume: 1467 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No