Information card for entry 7004295

Structure parameters

• Formula: C36 H39 Cl2 N8 Ni O14
• Calculated formula: C36 H39 Cl2 N8 Ni O14
• SMILES: [Ni]12([n]3n(c(C)cc3C)C(n3[n]1c(cc3C)C)c1ccc(C(=O)O)cc1)([n]1n(c(C)cc1C)C(n1[n]2c(cc1C)C)c1ccc(C(=O)O)cc1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Nickel(ii), copper(ii), and cobalt(ii) solid-state structures formed through hydrogen bonding with ditopic heteroscorpionate ligands
• Authors of publication: Santillan, Guillermo A.; Carrano, Carl J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3995 - 4005
• a: 24.392 ± 0.003 Å
• b: 11.2823 ± 0.0014 Å
• c: 16.445 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4525.6 ± 1 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No