Information card for entry 2013522

Structure parameters

• Common name: [Co^II^~3~(DADIT)~3~](Cl)(PF~6~)~2~
• Formula: C30 H63 Cl Co3 F12 N6 P2 S3
• Calculated formula: C30 H63 Cl Co3 F12 N6 P2 S3
• SMILES: CC1(C)C(C)=[N]2CCC[N](C)(C)[Co]32([S]1[Co]124[N](=C(C(C)(C)[S]2[Co]256[N](=C(C(C)(C)[S]35)C)CCC[N]2(C)C)C)CCC[N]1(C)C)[Cl]46.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A chloride ion contained in a cobalt `claw': [Co~3~(DADIT)~3~]Cl(PF~6~)~2~
• Authors of publication: Shearer, Jason; Kaminsky, Werner; Kovacs, Julie, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m379 - m380
• a: 12.502 ± 0.0002 Å
• b: 17.204 ± 0.0003 Å
• c: 21.34 ± 0.0003 Å
• α: 90°
• β: 93.094 ± 0.0011°
• γ: 90°
• Cell volume: 4583.21 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No