Table 2. Atomic positions in fractional coordinates and isotropic displacement parameters for BaZn(NCN)2 .
The upper values correspond to the one-dimensional refinement and the lower values to the multi-dimensional refinement. In the brackets we provide tripled estimated standard deviations for the last digit.
| x | y | z | U iso (Å2) | |
|---|---|---|---|---|
| Ba | 0.846 (3) | 0.869 (3) | 0.029 (4) | −0.001 (5) |
| 0.846 (2) | 0.872 (2) | 0.030 (4) | 0.0010 (4) | |
| Zn | 0.920 (3) | 0.122 (3) | 0.283 (5) | 0.006 (5) |
| 0.920 (3) | 0.125 (4) | 0.283 (5) | 0.010 (4) | |
| C1 | 0.368 (3) | 0.163 (3) | 0.601 (4) | 0.005 (4) |
| 0.366 (2) | 0.161 (3) | 0.609 (4) | 0.008 (4) | |
| C2 | 0.613 (3) | 0.424 (3) | 0.522 (5) | 0.006 (4) |
| 0.613 (3) | 0.426 (3) | 0.523 (5) | 0.012 (4) | |
| N1 | 0.653 (3) | 0.494 (2) | 0.416 (4) | 0.017 (4) |
| 0.656 (3) | 0.496 (2) | 0.416 (4) | 0.018 (4) | |
| N2 | 0.419 (2) | 0.095 (2) | 0.512 (3) | 0.011 (4) |
| 0.418 (2) | 0.095 (2) | 0.511 (3) | 0.014 (4) | |
| N3 | 0.317 (3) | 0.243 (2) | 0.678 (4) | 0.015 (5) |
| 0.316 (3) | 0.241 (2) | 0.676 (4) | 0.017 (5) | |
| N4 | 0.579 (3) | 0.348 (2) | 0.627 (3) | 0.013 (5) |
| 0.580 (2) | 0.349 (2) | 0.630 (3) | 0.015 (4) |