Information card for entry 7203557

Structure parameters

• Chemical name: Dichloro-bis[5-amino-3-(pyrid-2-yl)pyrazole]manganese(II) dimethanol solvate (1.2CH~3~OH)
• Formula: C18 H24 Cl2 Mn N8 O2
• Calculated formula: C18 H24 Cl2 Mn N8 O2
• SMILES: c1cccc2c3cc([nH][n]3[Mn]3([n]12)(Cl)([n]1ccccc1c1cc([nH][n]31)N)Cl)N.CO.CO
• Title of publication: Novel hydrogen bond network topologies in complexes of the ditopic ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
• Authors of publication: Jones, Leigh F.; Camm, Kenneth D.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 719
• a: 18.9615 ± 0.0003 Å
• b: 11.942 ± 0.0003 Å
• c: 12.8415 ± 0.0002 Å
• α: 90°
• β: 125.675 ± 0.001°
• γ: 90°
• Cell volume: 2362.13 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No