Crystal data | Compound 1 | Compound 2 |
---|---|---|
Formula Formula weight (g.mol-1) | [C12H17N2]2CdCl4 632.75 | [C6N2H10]2Cd3Cl10 455 |
Color/shape | yellow/parallelepiped | red/parallelepiped |
Crystal dimensions (mm3) | 0.58 × 0.38 × 0.25 | 0.57 × 0.4 × 0.3 |
Crystal system | triclinic | triclinic |
Space group |
|
|
Cell parameters from 25 | 12 < θ(°) < 15 | 11 < θ° < 16 |
a = 9.687 (8) Å, | a = 6.826 (5)Å, | |
b = 9.912 (9) Å, | b = 9.861 (7)Å | |
c = 15.40 (2) Å | c = 10.344 (3)Å | |
α = 79.4 (1)°, | α = 103.50 (1)° | |
β = 88.73 (8)° | β = 96.34 (4)° | |
γ = 77.82 (7)° | γ = 109.45 (3)° | |
V = 1420 Å3 | V = 624.8 (8) Å3 | |
Z = 2, μ = 1.164 mm-1 | Z = 2, μ = 3.609 mm-1 | |
Intensity measurements | ||
Temperature (K) | 293(2) | 293(2) |
Radiation, λ (Å), monochromator | MoKα, 0.71069, graphite plate | MoKα, 0.71069, graphite plate |
Scan angle (°) | 0.8 + 0.35 tg(θ) | 0.8 + 0.35 tg(θ) |
2θ range (°) | 1.5 – 27 | 2 – 27 |
Range of h, k, l | -12→12, -2→12, 0→19 | -8→8, -12→12, -13→13 |
Standards reflections | (6 4 0) and (2 6 0) | (-1 6 1) and (-1 5 1) |
Frequency | 60 mn | |
Reflections collected/unique | 4541/4439 (Rint = 0.0219) | 5436/2718 (Rint = 0.0019) |
Structure determination | ||
Absorption correction | wasn't applied | ABSDIF Tmin/max: 0.1611/0.4206 |
Structure resolution | Patterson methods SHELXS86 | Patterson methods SHELXS86 |
Structure refinement with | SHELXL-97 | SHELXL-97 |
Observed reflections [Fo > 2σ(Fo)] | 3823 | 2371 |
Refinement | F2 full matrix | F2 full matrix |
Refined parameters | 435 | 174 |
Goodness of fit | 1.035 | 1.565 |
Final R and Rw | 0.029, 0.081 | 0.053, 0.128 |
Final R and Rw for all data | 0.0378, 0.0864 | 0.0615, 0.1315 |
Largest feature diff. map | 0.668, -0.453 e Å-3 | 3.256, -2.636 e Å-3 |