Information card for entry 4516163

Structure parameters

• Chemical name: [2,4-Di(pyrazol-1-yl)-6-hydroxy-1,3,5-triazinate]-tris[2,4,6-tri- (pyrazol-1-yl)-1,3,5-triazine][1H-pyrazole]dicopper(II) tri(tetrafluoroborate) nitromethane (7/6.25) solvate
• Formula: C54.25 H55.75 B3 Cu2 F12 N42.25 O13.5
• Calculated formula: C54.25 H55.75 B3 Cu2 F12 N42.25 O13.5
• Title of publication: Heterometallic Coordination Polymer Gels Supported by 2,4,6-Tris(pyrazol-1-yl)-1,3,5-triazine.
• Authors of publication: Berdiell, Izar Capel; Kulak, Alexander N.; Warriner, Stuart L.; Halcrow, Malcolm A.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18466 - 18474
• a: 12.3764 ± 0.0007 Å
• b: 16.8545 ± 0.0014 Å
• c: 21.0272 ± 0.0019 Å
• α: 107.562 ± 0.008°
• β: 91.665 ± 0.006°
• γ: 106.956 ± 0.006°
• Cell volume: 3966.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No