Table 2. Experimental details.
| Powder data | |
|---|---|
| Crystal data | |
| Chemical formula | NaK(C6H6O7) |
| M r | 252.19 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 300 |
| a, b, c (Å) | 5.99933 (18), 8.2277 (2), 10.1419 (3) |
| α, β, γ (°) | 74.8964 (19), 76.019 (2), 71.4496 (14) |
| V (Å3) | 451.27 (3) |
| Z | 2 |
| Radiation type | Kα1, Kα2, λ = 1.540629, 1.544451 Å |
| Specimen shape, size (mm) | Flat sheet, 24 × 24 |
| Data collection | |
| Diffractometer | Bruker D2 Phaser |
| Specimen mounting | Standard holder |
| Data collection mode | Reflection |
| Data collection method | Step |
| θ values (°) | 2θmin = 4.908 2θmax = 99.914 2θstep = 0.020 |
| Refinement | |
| R factors and goodness of fit | R p = 0.034, R wp = 0.046, R exp = 0.024, R(F 2) = 0.08172, χ2 = 4.040 |
| No. of data points | 4452 |
| No. of parameters | 98 |
| No. of restraints | 29 |
| H-atom treatment | Only H-atom displacement parameters refined |
The same symmetry and lattice parameters were used for the DFT calculation. Computer programs: DIFFRAC.Measurement (Bruker, 2009 ▸), PowDLL (Kourkoumelis, 2013 ▸), FOX (Favre-Nicolin & Černý, 2002 ▸), GSAS (Larson & Von Dreele, 2004 ▸), EXPGUI (Toby, 2001 ▸), DIAMOND (Putz & Brandenburg, 2015 ▸), publCIF (Westrip, 2010 ▸).