Table 1 Crystal data and structure refinement for [NH3(CH2)2NH3]2CdBr4∙2Br at 250 K, 300 K, and 350 K.
Temperature | 250 K | 300 K | 350 K |
|---|---|---|---|
Chemical formula | C4H20N4CdBr6 | C4H20N4CdBr6 | C4H20N4CdBr6 |
Weight | 716.10 | 716.10 | 716.10 |
Crystal System | Monoclinic | Monoclinic | Monoclinic |
Space group | P21/m | P21/m | P21/m |
a (Å) | 6.387 (3) | 6.393 (3) | 6.3926 (2) |
b (Å) | 20.530 (9) | 20.552 (8) | 20.5822 (7) |
c (Å) | 6.699 (3) | 6.710 (4) | 6.7222 (2) |
β (°) | 93.473 (13) | 93.34 (3) | 93.4240 (10) |
Z | 2 | 2 | 2 |
V (Å3) | 876.6 (6) | 880.1 (7) | 882.89 (5) |
Radiation type | Mo-Kα | Mo-Kα | Mo-Kα |
Wavelength (Å) | 0.71073 | 0.71073 | 0.71073 |
Reflections collected | 15,476 | 18,557 | 16,544 |
Independent reflections | 2230 (Rint = 0.0432) | 2240 (Rint = 0.0364) | 2240 (Rint = 0.0411) |
Goodness-of-fit on F2 | 1.041 | 1.090 | 1.045 |
Final R indices [I > 2sigma(I)] | R1 = 0.0203, wR2 = 0.0420 | R1 = 0.0186, wR2 = 0.0419 | R1 = 0.0223, wR2 = 0.0448 |
R indices (all data) | R1 = 0.0259, wR2 = 0.0437 | R1 = 0.0210, wR2 = 0.0426 | R1 = 0.0311, wR2 = 0.0477 |
