Information card for entry 7012148

Structure parameters

• Formula: C18 H18 B F4 N5 Ni S3
• Calculated formula: C18 H18 B F4 N5 Ni S3
• SMILES: [Ni]1234([S]5CC[S]1Cc1[n]3c3c6[n]4c(ccc6ccc3cc1)C[S]2CC5)N=N#N.[B](F)(F)(F)[F-]
• 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: 7.2069 ± 0.0006 Å
• b: 11.0525 ± 0.0008 Å
• c: 14.0537 ± 0.0008 Å
• α: 104.688 ± 0.007°
• β: 95.563 ± 0.009°
• γ: 100.377 ± 0.011°
• Cell volume: 1053.11 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No