Information card for entry 7111577

Structure parameters

• Formula: C106 H86 Cl9 F6 N28 Ni7 P
• Calculated formula: C106 H86 Cl9 F6 N28 Ni7 P
• SMILES: [Ni]1234([Ni]5678[Ni]9%10%11%12[Ni]%13%14%15%16[Ni]%17%18%19%20[Ni]%21%22%23%24[Ni](N(c%25[n]%21c(N%17c%17[n]%13c(N9c9[n]5c5[n]1cccc5cc9)ccc%17)ccc%25)c1ccccc1)(N(c1[n]%22c(N%18c5[n]%14c(N%10c9[n]6c6[n]2cccc6cc9)ccc5)ccc1)c1ccccc1)(N(c1[n]%23c(N%19c2[n]%15c(N%11c5[n]7c6[n]3cccc6cc5)ccc2)ccc1)c1ccccc1)N(c1[n]%24c(N%20c2[n]%16c(N%12c3[n]8c5[n]4cccc5cc3)ccc2)ccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CCCCCC
• Title of publication: Manipulation of electronic structure via supporting ligands: a charge disproportionate model within the linear metal framework of asymmetric nickel string [Ni7(phdptrany)4Cl](PF6)
• Authors of publication: Hua, Shao-An; Huang, Gin-Chen; Liu, Isiah Po-Chun; Kuo, Jau-Huei; Jiang, Ching-Hong; Chiu, Chien-Lan; Yeh, Chen-Yu; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 5018 - 5020
• a: 41.262 ± 0.002 Å
• b: 13.7958 ± 0.0007 Å
• c: 18.5806 ± 0.0009 Å
• α: 90°
• β: 99.7034 ± 0.0013°
• γ: 90°
• Cell volume: 10425.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1724
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No