Research Article
Structures and Spectroscopy Studies of Two M(II)-Phosphonate Coordination Polymers Based on Alkaline Earth Metals (M = Ba, Mg)
Table 1
Crystallographic data for 1-2.
| | | 1 | 2 |
| | Empirical formula | C6H36Ba2N2O18P2 | C9H51N3O24P3Mg1.5 | | Formula weight | 760.97 | 714.9 | | Temperature (K) | 296(2) K | 296(2) K | | Wavelength () | 0.71073 | 0.71073 | | Crystal system | Triclinic | Triclinic | | Space group | Pī | Pī | | Unit cell dimensions | | | | a () | 6.9479(8) | 5.7894(1) | | b () | 8.6291(1) | 11.803(3) | | c () | 21.850(2) | 22.685(5) | | α (°) | 82.7950(1) | 76.850(2) | | β (°) | 81.3570(1) | 89.656(2) | | γ (°) | 68.7620(1) | 81.516(2) | | Volume (Å3) | 1203.6(2) | 1492.3(6) | | Z | 2 | 3 | | Calculated density (g/cm3) | 2.100 | 1.591 | | Absorption coefficient (mm−1) | 3.462 | 0.329 | | F(000) | 744 | 762 | | Theta range for data collection (°) | 0.95°–24.99° | 0.92°–25.00° | | | −8 ≤ h ≤ 8 | −6 ≤ h ≤ 6 | | Limiting indices | −9 ≤ k ≤ 10 | −14 ≤ k ≤ 13 | | | −25 ≤ l ≤ 25 | −26 ≤ l ≤ 26 | | Unique (R(int)) | 8512/4182 (R(int) = 0.0258) | 10567/5248 (R(int) = 0.0226) | | Maximum and minimum transmission | 0.354 and 0.260 | 0.952 and 0.924 | | Data/restraints/parameters | 4182/0/271 | 5248/0/367 | | Goodness-of-fit on | 1.137 | 1.059 | | Final R indices (σ (I)) | = 0.0267, = 0.0725 | = 0.0379, = 0.1106 | | R indices (all data) | = 0.0310, = 0.0854 | = 0.0438, = 0.1149 | | Largest different peak and hole (e · Å−3) | 0.598 and −0.659 e · Ǻ−3 | 0.445 and −0.358 e · Å−3 |
|
|
Note: = ; .
|
