Table 1: Selected crystallographic data, experimental details, and refinement results for [CuCl(pyz)2]n(ClO4)n.
| Empirical formula | C8H8Cl2CuN4O4 |
| Formula weight | 358.63 |
| Temperature | 293(2) K |
| Wavelength | 1.54178 Å |
| Crystal system | Tetragonal |
| Space group | P4/n |
| Unit cell dimensions | a = 9.7205(2) Å |
| b = 9.7205(2) Å | |
| c = 5.9986(2) Å | |
| α = 90° | |
| β = 90° | |
| γ = 90° | |
| Volume | 566.80(3) Å3 |
| Z | 2 |
| Density (calculated) | 2.101 Mg m−3 |
| Absorption coefficient | 7.263 mm−1 |
| F(000) | 358 |
| Crystal size | 0.103 × 0.095 × 0.082 mm3 |
| Theta range for data collection | 6.44–69.05° |
| Index ranges | −9 ≤ h ≤ 11, −11 ≤ k ≤ 11, −3 ≤ l ≤ 7 |
| Reflections collected | 2,338 |
| Independent reflections | 529 [R(int) = 0.0625] |
| Completeness to theta = 67.679° | 99.2% |
| Absorption correction | Semiempirical from equivalents |
| Max. and min. transmission | 0.58 and 0.48 |
| Data/restraints/parameters | 529/0/45 |
| Goodness-of-fit on F2 | 1.092 |
| Final R indices [I > 2sigma(I)] | R1 = 0.0347, ωR2 = 0.0832 |
| R indices (all data) | R1 = 0.0448, ωR2 = 0.0885 |
| Largest diff. peak and hole | 0.319 and −0.484 e Å−3 |