Information card for entry 7124957

Structure parameters

• Formula: C8 H17 Cu F6 Ga N4 O4
• Calculated formula: C8 H16 Cu F6 Ga N4 O4
• Title of publication: Bimetallic MOFs (H₃O)_x[Cu(MF₆)(pyrazine)₂]·(4 - x)H₂O (M = V⁴⁺, x = 0; M = Ga³⁺, x = 1): co-existence of ordered and disordered quantum spins in the V⁴⁺ system.
• Authors of publication: Manson, Jamie L.; Schlueter, John A.; Garrett, Kerry E.; Goddard, Paul A.; Lancaster, Tom; Möller, Johannes S; Blundell, Stephen J.; Steele, Andrew J.; Franke, Isabel; Pratt, Francis L.; Singleton, John; Bendix, Jesper; Lapidus, Saul H.; Uhlarz, Marc; Ayala-Valenzuela, Oscar; McDonald, Ross D.; Gurak, Mary; Baines, Christopher
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 85
• Pages of publication: 12653 - 12656
• a: 9.7134 ± 0.0002 Å
• b: 9.7134 ± 0.0002 Å
• c: 8.2415 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 777.59 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 125
• Hermann-Mauguin space group symbol: P 4/n b m :2
• Hall space group symbol: -P 4a 2b
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No