Information card for entry 2205757

Structure parameters

• Chemical name: [Bis[tris(3,5-dimethylpyrazolyl)methane]nickel(II)][tetrachloronickel(II)] methanol water solvate
• Formula: C33 H50 Cl4 N12 Ni2 O2
• Calculated formula: C33 H48 Cl4 N12 Ni2 O
• SMILES: Cc1cc(n2[n]1[Ni]134([n]5c(C)cc(C)n5C(n5[n]3c(C)cc5C)n3c(cc(C)[n]43)C)[n]3c(C)cc(C)n3C2n2c(C)cc([n]12)C)C.Cl[Ni](Cl)([Cl-])[Cl-].CO
• Title of publication: [Bis[tris(3,5-dimethylpyrazolyl)methane]nickel(II)][tetrachloronickelate(II)]‒methanol‒water (1/1/1)
• Authors of publication: Annie Michaud; Frédéric-Georges Fontaine; Davit Zargarian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m904 - m906
• a: 10.2998 ± 0.0002 Å
• b: 18.5245 ± 0.0003 Å
• c: 21.966 ± 0.0003 Å
• α: 90°
• β: 94.118 ± 0.001°
• γ: 90°
• Cell volume: 4180.26 ± 0.12 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes