Table 1.
Crystallographic Data for Na4[GdDOTMA(H2O)]2Cl2 · (H2O)12
| empirical formula | C40H86Cl2Gd2N8Na4O30 |
| formula weight | 1636.53 |
| temperature (K) | 173(2) |
| wavelength (Å) | 0.71073 |
| crystal system | monoclinic |
| space group | P2 |
| a (Å) | 9.6639(12) |
| b (Å) | 9.6379(12) |
| c (Å) | 18.926(2) |
| α | 90° |
| β | 98.266(2)° |
| γ | 90° |
| volume (Å3) | 1744.5(4) |
| Z | 1 |
| density (calculated) (Mg/m3) | 1.558 |
| absorption coefficient (mm−1) | 2.067 |
| F(000) | 828 |
| crystal color, morphology | colorless, block |
| crystal size (mm3) | 0.50 × 0.15 × 0.05 |
| θ range for data collection | 2.11 to 27.51° |
| index ranges | −12 ≤ h ≤ 12, −12 ≤ k ≤ 12, 0 ≤ l ≤ 24 |
| reflections collected | 18679 |
| Independent reflections | 7882 [R(int) = 0.0352] |
| observed reflections | 7068 |
| completeness to θ =25.05° | 99.4% |
| absorption correction | multiscan |
| max. and min transmission | 0.90 and 0.70 |
| refinement method | full-matrix least-squares on F2 |
| data/restraints/parameters | 7882/1/395 |
| goodness-of-fit on F2 | 0.992 |
| final R indices [I > 2σ(I)] | R1 = 0.0355, wR2 = 0.0813 |
| R indices (all data) | R1 = 0.0426, wR2 = 0.0837 |
| absolute structure parameter | 0.000(11) |
| largest diff. peak and hole | 0.783 and −0.877 e Å−3 |