Crystal parameters, data collection and refinement details for the structure of the HNi/NPA complex.
| Complex | HNi·NPA2.3·13MeOH |
| Formula | C367.4H332.1B16F64N74.3Ni8O22.2 |
| Molecular weight | 8001.99 |
| T/K | 150(1) |
| Radiation wavelength/Å | Cu-Kα (1.54184) |
| Crystal system | Monoclinic |
| Space group | P21/c |
| a/Å | 31.4788(5) |
| b/Å | 30.5879(5) |
| c/Å | 39.9794(7) |
| β/° | 100.927(2) |
| V/Å3 | 37 797.0(11) |
| Z | 4 |
| ρ/g cm−3 | 1.406 |
| Crystal size/mm3 | 0.18 × 0.13 × 0.11 |
| μ/mm−1 | 1.307 |
| Data, restraints, parameters | 63 718, 21 834, 4633 |
| R int, Rsigma | 0.0496, 0.0693 |
| Final R1, wR2a | 0.1191, 0.4049 |
| Largest diff. peak/hole/e Å−3 | 1.17/−0.43 |
a
The value of R1 is based on ‘observed’ data with I > 2σ(I); the value of wR2 is based on all data.