Information card for entry 7012149

Structure parameters

• Formula: C38 H41 B3 F13 N5 Ni2 O S6
• Calculated formula: C38 H39 B3 F13 N5 Ni2 O S6
• Title of publication: [Ni(L)(MeCN)][BF4]2 {L = 2,5,8-trithia[9],(2,9)-1,10-phenanthrolinophane} as a building block for the synthesis of binuclear nickel(II) complexes: X-ray crystal structure and magnetochemistry of a singly F-bridged nickel(II) dimer
• Authors of publication: Alexander J. Blake; Francesco A. Devillanova; Alessandra Garau; Andrew Harrison; Francesco Isaia; Vito Lippolis; Satish K. Tiwary; Martin Schröder; Gaetano Verani; Gavin Whittaker
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4389 - 4394
• a: 12.471 ± 0.005 Å
• b: 12.777 ± 0.003 Å
• c: 15.59 ± 0.002 Å
• α: 96.16 ± 0.02°
• β: 97.46 ± 0.02°
• γ: 107.63 ± 0.02°
• Cell volume: 2319 ± 1.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No