Information card for entry 2015186

Structure parameters

• Chemical name: Dichlorotetrakis[3-(4-pyridyl)-1H-pyrazole]cobalt(II) acetonitrile tetrasolvate
• Formula: C40 H40 Cl2 Co N16
• Calculated formula: C40 H40 Cl2 Co N16
• SMILES: c1cc(cc[n]1[Co](Cl)(Cl)([n]1ccc(cc1)c1cc[nH]n1)([n]1ccc(cc1)c1cc[nH]n1)[n]1ccc(cc1)c1cc[nH]n1)c1cc[nH]n1.CC#N.CC#N.CC#N.CC#N
• Title of publication: Dichlorotetrakis[3-(4-pyridyl)-1<i>H</i>-pyrazole]cobalt(II) acetonitrile tetrasolvate: an infinite hydrogen-bonded network, in an instant
• Authors of publication: Graham M. Davies; Harry Adams; Michael D. Ward
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m485 - m487
• a: 15.649 ± 0.002 Å
• b: 15.649 ± 0.002 Å
• c: 8.653 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2119 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes