Table 1.
Crystal data and structure refinement for VO2(mpETSC) and Pt(mpETSC)Cl.
| [VO2(mpETSC)] | [Pt(mpETSC)Cl] | |
|---|---|---|
| Empirical formula | C10H13N4 O2SV | C10H13ClN4PtS |
| Formula weight | 304.24 | 451.84 |
| Temperature | 200 K | 150 K |
| Wavelength | 1.54178 Å | 1.54178 Å |
| Crystal system | Monoclinic | Monoclinic |
| Space group | P21/c | P21/n |
| Unit cell dimensions | ||
| a(Å), α (°) | 8.5583(2), 90o | 12.9824(2), 90 |
| b(Å), β (°) | 13.4934(3), 03.679(1)o | b = 7.0655(1). 94.454(1)0 |
| c(Å), γ (°) | 11.2697(3), 90o | c = 13.6601(2), 90 |
| Volume (Å3) | 1264.52(5) (Å3) | 1249.22(3) (Å3) |
| Z, Density (calculated) g/cm3 | 4; 1.598 g/cm3 | 4; 2.402 g/cm3 |
| Absorption coefficient | 8.122 mm−1 | 24.402 mm−1 |
| F(000) | 624 | 848 |
| Crystal size | 0.26 × 0.10 × 0.06 mm | 0.12 × 0.08 × 0.02 mm |
| Theta range for data collection (°) | 5.20 to 72.30° | 4.53 to 72.13 |
| Index ranges | −10 ≤ h ≤ 10, −16 ≤ h ≤16, −13 ≤ l ≤ 13 | −15 ≤ h ≤ 15, −8 ≤ k ≤ 8, −16 ≤ l ≤ 16 |
| Reflections collected | 16371 | 15858 |
| Independent reflections | 2468 [Rint = 0.033] | 2442 [Rint = 0.045] |
| Absorption correction | Semi-empirical from equivalents | Semi-empirical from equivalents |
| Max. and min. transmission | 0.6143 and 0.3013 | 0.6138 and 0.3359 |
| Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 2468/0/169 | 2442/0/157 |
| Goodness-of-fit on F2 | 1.150 | 1.065 |
| Final R indices [I>2sigma(I)] | R1 = 0.0318, wR2 = 0.0881 | R1 = 0.0277, wR2 = 0.0951 |
| R indices (all data) | R1 = 0.0326, wR2 = 0.0887 | R1 = 0.0307, wR2 = 0.0993 |
| Extinction coefficient | 0.00036(6) | |
| Largest diff. peak and hole | 0.414 and −0.711 e/Å3 | 1.579 and −1.242 e/Å3 |