Table 4. Results of the two-dimensional pattern fitting for the experimental data of CuNCN (POWGEN) in comparison to the FullProf refinement.
| CuNCN (two-dimensional Rietveld) | CuNCN (focused) | |
|---|---|---|
| No. parameters | 5 | 27 |
| No. data points | 0.62 million | 5920 |
| No. reflections | 515 | 276 |
| Calculation time (min)† | 60 | ≃ 1 |
| Scale | 0.0160 (1) | 1.021 (6) |
| Background | Single value of 0.840 (3) | Interpolation between 30 selected points |
| Lattice parameters (Å) | a = 2.98920 (7), b = 6.1423 (2), c = 9.4012 (3) | a = 2.98908 (8), b = 6.1420 (3), c = 9.4009 (4) |
| R p | 0.25 | 0.05 |
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