Table 1. Crystallographic Data and Data Collection Parameters for 1a.
| empirical formula | C12H30N6W |
| formula weight | 442.27 |
| temperature [K] | 100(1) |
| wavelength [Å] | 0.71073 |
| crystal system | tetragonal |
| space group | I41/acd |
| a [Å] | 16.7170(8) |
| b [Å] | 16.7170(8) |
| c [Å] | 23.5109(16) |
| α [°] | 90 |
| β [°] | 90 |
| γ [°] | 90 |
| volume [Å3] | 6570.3(8) |
| Z | 16 |
| density (calculated) [Mg/m3] | 1.788 |
| absorption coefficient [mm–1] | 7.031 |
| F(000) | 3488 |
| crystal size [mm3] | 0.140 × 0.100 × 0.100 |
| theta range for data collection [°] | 2.437 to 25.991 |
| index ranges | –20 ≤ h ≤ 20, −20 ≤ k ≤ 20, –28 ≤ l ≤ 28 |
| reflections collected | 46,129 |
| independent reflections [R(int)] | 1562 [0.0305] |
| completeness to theta = 25.242° [%] | 96.3 |
| max. and min. transmission | 0.54 and 0.42 |
| data/restraints/parameters | 1562/0/91 |
| goodness-of-fit on F2 | 1.205 |
| final R indices [I > 2sigma(I)] | R1 = 0.0130, wR2 = 0.0297 |
| R indices (all data) | R1 = 0.0145, wR2 = 0.0303 |
R1 = Σ(||Fo| – |Fc||)/Σ|Fo|. wR2 = Σ{w(Fo2 – Fc2)2/Σ[w(Fo2)2]}1/2.