Information card for entry 7102359

Structure parameters

• Formula: C87.2 H133 Cl3.6 N6.2 Ni9 O36 P2
• Calculated formula: C87.2 H122.6 Cl3.6 N6.2 Ni9 O36 P2
• Title of publication: A series of nickel phosphonate-carboxylate cages.
• Authors of publication: Breeze, Barbara A; Shanmugam, Muralidharan; Tuna, Floriana; Winpenny, Richard E P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5185 - 5187
• a: 15.1594 ± 0.0005 Å
• b: 22.9262 ± 0.0005 Å
• c: 34.2611 ± 0.0009 Å
• α: 90°
• β: 97.16 ± 0.003°
• γ: 90°
• Cell volume: 11814.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No