Information card for entry 4350479

Structure parameters

• Formula: C11 H10 Br0.94 Cl1.06 N4 O Zn
• Calculated formula: C11 H10 Br0.943 Cl1.057 N4 O Zn
• Title of publication: Anion separation by selective crystallization of metal-organic frameworks.
• Authors of publication: Custelcean, Radu; Haverlock, Tamara J.; Moyer, Bruce A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6446 - 6452
• a: 10.0302 ± 0.0016 Å
• b: 16.7652 ± 0.0019 Å
• c: 8.3591 ± 0.0011 Å
• α: 90°
• β: 105.098 ± 0.016°
• γ: 90°
• Cell volume: 1357.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No