Table 2. Crystal data and structure refinement parameters of CuPcCl16 .
| 3D ED | Rietveld refinement (PXRD) | DFT calculations | Uyeda et al. (1972 ▸) | |
|---|---|---|---|---|
| Empirical formula | C32Cl16CuN8 | |||
| Molecular weight (g mol−1) | 1127.15 | |||
| Crystal system | Monoclinic | |||
| Space group | C2/m | |||
| a (Å) | 17.7 | 17.5447 (17) | 17.7328 | 17.60 |
| b (Å) | 25.9 | 25.986 (2) | 26.1583 | 26.08 |
| c (Å) | 3.8 | 3.7631 (6) | 3.8418 | 3.76 |
| β (°) | 95.4 | 95.336 (16) | 95.048 | 94.02 |
| V (Å3) | 1734.3 | 1708.2 (3) | 1775.147 | 1721.8 |
| Z | 2 | |||
| ρcalc (g cm−1) | 2.158 | 2.191 | 2.109 | 2.174 |
| Goniometer tilt range (°) | −60…48 | 2θ = 3–80 | Individual zone patterns | |
| No. of measured reflns | 7998 | 546 | ||
| No. of independent reflns/R int (%) | 1796, 30.6 | ca 190 (hk0 reflections within the resolution limit of 1 Å) | ||
| Confidence values (%) | R1 = 27.38 | R p = 2.679 | No refinement performed | |
| R wp = 3.701 | ||||
| R Bragg = 1.113 | ||||
| GOF | 2.079 | |||