Table 2. Experimental details.
| Powder data | |
|---|---|
| Crystal data | |
| Chemical formula | Na+·2K+·C6H5O7 3− |
| M r | 290.29 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 300 |
| a, b, c (Å) | 5.51284 (12), 7.62583 (13), 11.37121 (14) |
| α, β, γ (°) | 83.4276 (17), 88.991 (2), 84.3488 (16) |
| V (Å3) | 472.59 (1) |
| 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 |
| Scan method | Step |
| 2θ values (°) | 2θmin = 4.908 2θmax = 99.914 2θstep = 0.020 |
| Refinement | |
| R factors and goodness of fit | R p = 0.030, R wp = 0.039, R exp = 0.023, R(F 2) = 0.042, χ2 = 3.062 |
| No. of parameters | 87 |
| 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 (Bruker, 2009 ▸), PowDLL (Kourkoumelis, 2013 ▸), FOX (Favre-Nicolin & Černý, 2002 ▸), GSAS (Larson & Von Dreele, 2004 ▸), EXPGUI (Toby, 2001 ▸), DIAMOND (Crystal Impact, 2015 ▸) and publCIF (Westrip, 2010 ▸).