Information card for entry 7004453

Structure parameters

• Formula: C15 H21 Cl2 N12 Ni O8 P S
• Calculated formula: C15 H18 Cl2 N12 Ni O8 P S
• SMILES: [Ni]12345[N](N(P(=S)(N([N]2=Cc2n3cnc2)C)N([N]4=Cc2n5cnc2)C)C)=Cc2n1cnc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A phosphorus-supported multisite coordination ligand containing three imidazolyl arms and its metalation behaviour. An unprecedented co-existence of mononuclear and macrocyclic dinuclear Zn(ii) complexes in the same unit cell of a crystalline lattice
• Authors of publication: Chandrasekhar, Vadapalli; Azhakar, Ramachandran; Pandian, Balasubramanian Murugesa; Boomishankar, Ramamoorthy; Steiner, Alexander
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5962 - 5969
• a: 10.6094 ± 0.001 Å
• b: 17.283 ± 0.0016 Å
• c: 14.7831 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2710.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No